Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

"Online First" included
Approved and published publications
Only approved publications

41453 Publications

Predicting the electronic structure of matter at scale with machine learning

Cangi, A.

In this talk, I will present our recent advancements in utilizing machine learning to significantly enhance the efficiency of electronic structure calculations [1]. In particular, I will focus on our efforts to accelerate Kohn-Sham density functional theory calculations by incorporating deep neural networks within the Materials Learning Algorithms framework [2,3]. Our results demonstrate substantial gains in calculation speed for metals across their melting point. Furthermore, our implementation of automated machine learning has resulted in significant savings in computational resources when identifying optimal neural network architectures, thereby laying the foundation for large-scale investigations [4]. I will also showcase our most recent breakthrough, which enables neural-network-driven electronic structure calculations for systems containing over 100,000 atoms [5].

References
[1] L. Fiedler, K. Shah, M. Bussmann, A. Cangi, Phys. Rev. Materials, 6, 040301 (2022)
[2] A. Cangi, J. A. Ellis, L. Fiedler, D. Kotik, N. A. Modine, V. Oles, G. A. Popoola, S. Rajamanickam, S. Schmerler, J. A. Stephens, A. P. Thompson, Phys. Rev. B 104, 035120 (2021). [3] J. Ellis, L. Fiedler, G. Popoola, N. Modine, J. Stephens, A. Thompson, A. Cangi, S. Rajamanickam, Phys. Rev. B, 104, 035120 (2021)
[4] L. Fiedler, N. Hoffmann, P. Mohammed, G. Popoola, T. Yovell, V. Oles, J. Austin Ellis, S. Rajamanickam, A. Cangi, Mach. Learn.: Sci. Technol., 3, 045008 (2022)
[5] L. Fiedler, N. Modine, S. Schmerler, D. Vogel, G. Popoola, A. Thompson, S. Rajamanickam, A. Cangi, npj. Comput. Mater., 9, 115 (2023)

Keywords: Electronic structure theory; Density functional theory; Artificial intelligence; Machine learning; Neural networks; Materials science

  • Invited lecture (Conferences)
    APS March Meeting 2024, 04.-08.03.2024, Minneapolis, United States

Permalink: https://www.hzdr.de/publications/Publ-38651


Scalable Machine Learning for Predicting the Electronic Structure of Matter

Cangi, A.

I will present our recent progress in significantly scaling up density functional theory calculations with machine learning [1], for which we have developed the Materials Learning Algorithms (MALA) framework [2]. We have demonstrated the transferability of our machine learning model across phase boundaries, such as metals at their melting point [3] and electronic temperature [4]. In addition, our use of automated machine learning has led to a significant reduction in the computational resources required to identify optimal neural network architectures [5]. Most importantly, I will present our recent breakthrough in enabling fast neural-network driven electronic structure calculations for ultra-large systems unattainable by conventional density functional theory calculations [6]. I will mention in passing our other efforts in solving the Kohn-Sham equations of time-dependent density functional theory in terms of physics-informed neural networks [7], and in developing a robust framework for inverting the Kohn-Sham equations in terms of Fourier neural operators [8].

[1] L. Fiedler, K. Shah, M. Bussmann, A. Cangi, Phys. Rev. Materials, 6, 040301 (2022).
[2] A. Cangi, S. Rajamanickam, B. Brzoza, T. J. Callow, J. A. Ellis, O. Faruk, L. Fiedler, J. Fox, N. Hoffmann, K. D. Miller, D. Kotik, S. Kulkarni, N. Modine, P. Mohammed, V. Oles, G. A. Popoola, F. Pöschel, J. Romero, S. Schmerler, J. A. Stephens, H. Tahmasbi, A. P. Thompson, S. Verma, D. J. Vogel, Materials Learning Algorithms (MALA), doi.org/10.5281/zenodo.5557254, (2023).
[3] J. Ellis, L. Fiedler, G. Popoola, N. Modine, J. Stephens, A. Thompson, A. Cangi, S. Rajamanickam, Phys. Rev. B, 104, 035120 (2021).
[4] L. Fiedler, N. A. Modine, K. D. Miller, A. Cangi, Phys. Rev. B 108, 125146 (2023).
[5] L. Fiedler, N. Hoffmann, P. Mohammed, G. Popoola, T. Yovell, V. Oles, J. Austin Ellis, S. Rajamanickam, A. Cangi, Mach. Learn.: Sci. Technol., 3, 045008 (2022).
[6] L. Fiedler, N. Modine, S. Schmerler, D. Vogel, G. Popoola, A. Thompson, S. Rajamanickam, A. Cangi, npj. Comput. Mater., 9, 115 (2023).
[7] K. Shah, P. Stiller, N. Hoffmann, A. Cangi, Physics-Informed Neural Networks as Solvers for the Time-Dependent Schrödinger Equation, NeurIPS Workshop Machine Learning and the Physical Sciences, arXiv:2210.12522 (2022).
[8] V. Martinetto, K. Shah, A. Cangi, A. Pribram-Jones, Inverting the Kohn-Sham equations with physics-informed machine learning, arXiv:2312.15301 (2023).

Keywords: Electronic structure theory; Density functional theory; Artificial intelligence; Machine learning; Neural networks; Materials science; Condensed-matter physics

  • Invited lecture (Conferences)
    Machine Learning in Electronic-Structure Theory, 25.-29.03.2024, Chicago, United States
  • Lecture (Conference)
    Jahrestagung/Frühjahrstagung der Deutschen Physikalischen Gesellschaft, 17.-22.03.2024, Berlin, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38650


A survey of practice patterns for real-time intrafractional motion-management in particle therapy

Zhang, Y.; Trnkova, P.; Toshito, T.; Heijmen, B.; Richter, C.; Aznar, M.; Albertini, F.; Bolsi, A.; Daartz, J.; Bertholet, J.; Knopf, A.

Background and purpose: Organ motion compromises accurate particle therapy delivery. This study reports on the practice patterns for real-time intrafractional motion-management in particle therapy to evaluate current clinical practice and wishes and barriers to implementation.
Materials and methods: An institutional questionnaire was distributed to particle therapy centres worldwide (7/ 2020–6/2021) asking which type(s) of real-time respiratory motion management (RRMM) methods were used, for which treatment sites, and what were the wishes and barriers to implementation. This was followed by a three-round DELPHI consensus analysis (10/2022) to define recommendations on required actions and future vision. With 70 responses from 17 countries, response rate was 100% for Europe (23/23 centres), 96% for Japan (22/23) and 53% for USA (20/38).
Results: Of the 68 clinically operational centres, 85% used RRMM, with 41% using both rescanning and active methods. Sixty-four percent used active-RRMM for at least one treatment site, mostly with gating guided by an external marker. Forty-eight percent of active-RRMM users wished to expand or change their RRMM technique. The main barriers were technical limitations and limited resources. From the DELPHI analysis, optimisation of rescanning parameters, improvement of motion models, and pre-treatment 4D evaluation were unanimously
considered clinically important future focus. 4D dose calculation was identified as the top requirement for future commercial treatment planning software.
Conclusion: A majority of particle therapy centres have implemented RRMM. Still, further development and clinical integration were desired by most centres. Joint industry, clinical and research efforts are needed to translate innovation into efficient workflows for broad-scale implementation.

Keywords: Particle/proton therapy; Intrafraction motion; Real-time respiratory motion management; Image-guided particle therapy; Rescanning

Involved research facilities

  • OncoRay

Permalink: https://www.hzdr.de/publications/Publ-38649


A survey of practice patterns for adaptive particle therapy for interfractional changes

Trnkova, P.; Zhang, Y.; Toshito, T.; Heijmen, B.; Richter, C.; Aznar, M. C.; Albertini, F.; Bolsi, A.; Daartz, J.; Knopf, A. C.; Bertholet, J.

Background and purpose: Anatomical changes may compromise the planned target coverage and organs-at-risk dose in particle therapy. This study reports on the practice patterns for adaptive particle therapy (APT) to evaluate current clinical practice and wishes and barriers to further implementation. Materials and methods: An institutional questionnaire was distributed to PT centres worldwide (7/2020–6/2021) asking which type of APT was used, details of the workflow, and what the wishes and barriers to implementation were. Seventy centres from 17 countries participated. A three-round Delphi consensus analysis (10/2022) among the authors followed to define recommendations on required actions and future vision.
Results: Out of the 68 clinically operational centres, 84% were users of APT for at least one treatment site with head and neck being most common. APT was mostly performed offline with only two online APT users (plan-library). No centre used online daily re-planning. Daily 3D imaging was used for APT by 19% of users. Sixty-eight percent of users had plans to increase their use or change their technique for APT. The main barrier was “lack of integrated and efficient workflows”. Automation and speed, reliable dose deformation for dose accumulation and
higher quality of in-room volumetric imaging were identified as the most urgent task for clinical implementation of online daily APT.
Conclusion: Offline APT was implemented by the majority of PT centres. Joint efforts between industry research and clinics are needed to translate innovations into efficient and clinically feasible workflows for broad-scale implementation of online APT.

Keywords: Particle/proton therapy; Adaptive radiotherapy (ART); Interfraction anatomical variation; Image guided particle therapy; Adaptive treatment planning

Permalink: https://www.hzdr.de/publications/Publ-38648


DNA-Methylome–Based Tumor Hypoxia Classifier Identifies HPV-Negative Head and Neck Cancer Patients at Risk for Locoregional Recurrence after Primary Radiochemotherapy

Tawk, B.; Rein, K.; Schwager, C.; Knoll, M.; Wirkner, U.; Hörner-Rieber, J.; Liermann, J.; Kurth, I.; Balermpas, P.; Rödel, C.; Linge, A.; Löck, S.; Lohaus, F.; Tinhofer, I.; Krause, M.; Stuschke, M.; Ligia Grosu, A.; Zips, D.; Combs, S. E.; Belka, C.; Stenzinger, A.; Herold-Mende, C.; Baumann, M.; Schirmacher, P.; Debus, J.; Abdollahi, A.

Purpose: Tumor hypoxia is a paradigmatic negative prognosticator of treatment resistance in head and neck squamous cell carcinoma (HNSCC). The lack of robust and reliable hypoxia
classifiers limits the adaptation of stratified therapies. We hypothesized that the tumor DNA methylation landscape might indicate epigenetic reprogramming induced by chronic intratumoral hypoxia. Experimental Design: A DNA-methylome–based tumor hypoxia classifier (Hypoxia-M) was trained in the TCGA (The Cancer Genome Atlas)-HNSCC cohort based on matched assignments using gene expression–based signatures of hypoxia (Hypoxia-GES). Hypoxia-M was validated in a multicenter DKTK-ROG trial consisting of human papillomavirus (HPV)–negative patients with HNSCC treated with primary radiochemotherapy (RCHT).

Results: Although hypoxia-GES failed to stratify patients in the DKTK-ROG, Hypoxia-M was independently prognostic for local recurrence (HR, 4.3; P ¼0.001) and overall survival (HR, 2.34; P ¼ 0.03) but not distant metastasis after RCHT in both cohorts. Hypoxia-M status was inversely associated with CD8 T-cell infiltration in both cohorts. Hypoxia-M was further prognostic in the TCGA-PanCancer cohort (HR, 1.83; P ¼0.04), underscoring the breadth of this classifier for predicting tumor hypoxia status.

Conclusions: Our findings highlight an unexplored avenue for DNA methylation–based classifiers as biomarkers of tumoral hypoxia for identifying high-risk features in patients with HNSCC
tumors.

Permalink: https://www.hzdr.de/publications/Publ-38647


Consensus guide on CT-based prediction of stopping-power ratio using a Hounsfield look-up table for proton therapy

Peters, N.; Trier Taasti, V.; Ackermann, B.; Bolsi, A.; Vallhagen Dahlgren, C.; Ellerbrock, M.; Fracchiolla, F.; Gomà, C.; Góra, J.; Cambraia Lopes, P.; Rinaldi, I.; Salvo, K.; Sojat Tarp, I.; Vai, A.; Bortfeld, T.; Lomax, A.; Richter, C.; Wohlfahrt, P.

Background and purpose: Studies have shown large variations in stopping-power ratio (SPR) prediction from computed tomography (CT) across European proton centres. To standardise this process, a step-by-step guide on specifying a Hounsfield look-up table (HLUT) is presented here. Materials and methods: The HLUT specification process is divided into six steps: Phantom setup, CT acquisition, CT number extraction, SPR determination, HLUT specification, and HLUT validation. Appropriate CT phantoms have a head- and body-sized part, with tissue-equivalent inserts in regard to X-ray and proton interactions. CT numbers are extracted from a region-of-interest covering the inner 70% of each insert in-plane and several axial CT slices in scan direction. For optimal HLUT specification, the SPR of phantom inserts is measured in a proton beam and the SPR of tabulated human tissues is computed stoichiometrically at 100 MeV. Including both phantom inserts and tabulated human tissues increases HLUT stability. Piecewise linear regressions are performed between CT numbers and SPRs for four tissue groups (lung, adipose, soft tissue, and bone) and then connected with straight lines. Finally, a thorough but simple validation is performed. Results: The best practices and individual challenges are explained comprehensively for each step. A well-defined strategy for specifying the connection points between the individual line segments of the HLUT is presented. The guide was tested exemplarily on three CT scanners from different vendors, proving its feasibility. Conclusion: The presented step-by-step guide for CT-based HLUT specification with recommendations and examples can contribute to reduce inter-centre variations in SPR prediction.

Keywords: Hounsfield look-up table; Proton therapy; Single-energy CT; Stoichiometric calibration; Stopping-power ratio; Proton range prediction

Permalink: https://www.hzdr.de/publications/Publ-38646


The role of ESTRO guidelines in achieving consistency and quality in clinical radiation oncology practice

Vrou Offersen, B.; Aznar, M. C.; Bacchus, C.; Coppes, R. P.; Deutsch, E.; Georg, D.; Haustermans, K.; Hoskin, P.; Krause, M.; Lartigau, E. F.; Lee, A. W. M.; Löck, S.; Thwaites, D. I.; van der Kogel, A. J.; van der Heide, U.; Valentini, V.; Overgaard, J.; Baumann, M.

Editorial
In summary, ESTRO clinical and other guidelines are soundly based, but always require validation, careful and consistent implementation, and focused education and training on their use, as well as local monitoring of that. As guidelines develop and older ones become superseded, there should be a clear mechanism to inform the community of the status of specific guidelines, especially when they have been replaced by new or updated versions. An important scientific aim for the future is to further advance guidelines and their individual statements into fully evidence-based instruments. These, in principle, could be directly linked to growing data-bases, allowing feedback mechanisms and thus continuous optimization. Another challenging research topic is the interplay of guidelines with growing opportunities and demands of personalized approaches of treatment.

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38645


Influence of Bruton’s Tyrosine Kinase (BTK) on Epithelial–Mesenchymal Transition (EMT) Processes and Cancer Stem Cell (CSC) Enrichment in Head and Neck Squamous Cell Carcinoma (HNSCC)

Leichtle, F.; Betzler, A. C.; Eizenberger, C.; Lesakova, K.; Ezic, J.; Drees, R.; Greve, J.; Schuler, P. J.; Laban, S.; Hoffmann, T. K.; Cordes, N.; Lavitrano, M.; Grassilli, E.; Brunner, C.

Constitutively active kinases play a crucial role in carcinogenesis, and their inhibition is a common target for molecular tumor therapy. We recently discovered the expression of two oncogenic isoforms of Bruton’s Tyrosine Kinase (BTK) in head and neck squamous cell carcinoma (HNSCC), Btk-p80 and BTK-p65. However, the precise role of BTK in HNSCC remains unclear. Analyses of a tissue microarray containing benign and malignant as well as inflammatory tissue samples of the head and neck region revealed the preferential expression of BTK-p80 in malignant tissue, whereas BTK-p65 expression was confirmed in over 80% of analyzed metastatic head and neck tumor cases. Therefore, processes associated with metastasis, like cancer stem cell (CSC) enrichment and the epithelial–mesenchymal transition (EMT), which in turn depend on an appropriate cytokine milieu, were analyzed. Treatment of HNSCC-derived cell lines cultured under 3D conditions with the BTK inhibitor AVL-292 caused reduced sphere formation, which was accompanied by reduced numbers of ALDH1A1+ CSCs as well as biological changes associated with the EMT. Moreover, we observed reduced NF-κB expression as well as altered NF-κB dependent pro-tumorigenic and EMT-associated cytokine release of IL-6, IFNγ, and TNFα when BTK activity was dampened. Therefore, an autocrine regulation of the oncogenic BTK-dependent process in HNSCC can be suggested, with BTK inhibition
expected to be an effective treatment option for HNSCC.

Keywords: BTK; CSC; EMT; HNSCC

Involved research facilities

  • OncoRay

Permalink: https://www.hzdr.de/publications/Publ-38644


Prognostic biomarkers for the response to the radiosensitizer nimorazole combined with RCTx: a pre-clinical trial in HNSCC xenografts

Koi, L.; Bitto, V.; Weise, C.; Möbius, L.; Linge, A.; Löck, S.; Yaromina, A.; José Besso, M.; Valentini, C.; Pfeifer, M.; Overgaard, J.; Zips, D.; Kurth, I.; Krause, M.; Baumann, M.

Background Tumor hypoxia is associated with resistance to radiotherapy and chemotherapy. In head and neck squamous cell carcinoma (HNSCC), nimorazole, an oxygen mimic, combined with radiotherapy (RT) enabled to improve loco-regional control (LRC) in some patients with hypoxic tumors but it is unknown whether this holds also for radio-
chemotherapy (RCTx). Here, we investigated the impact of nimorazole combined with RCTx in HNSCC xenografts and explored molecular biomarkers for its targeted use.
Methods Irradiations were performed with 30 fractions in 6 weeks combined with weekly cisplatin. Nimorazole was applied before each fraction, beginning with the first or after ten fractions. Effect of RCTx with or without addition of nimorazole was quantified as permanent local control after irradiation. For histological evaluation and targeted gene expression analysis, tumors were excised untreated or after ten fractions. Using quantitative image analysis, micromilieu parameters were determined. Results Nimorazole combined with RCTx significantly improved permanent local control in two tumor models, and showed a potential improvement in two additional models. In these four models, pimonidazole hypoxic volume (pHV) was significantly reduced after ten fractions of RCTx alone. Our results suggest that nimorazole combined with RCTx might improve TCR compared to RCTx alone if hypoxia is decreased during the course of RCTx but further experiments are warranted to verify this association. Differential gene expression analysis revealed 12 genes as potential for RCTx response. When evaluated in patients with HNSCC who were treated with primary RCTx, these genes were predictive for LRC. Conclusions Nimorazole combined with RCTx improved local tumor control in some but not in all HNSCC xeno-grafts. We identified prognostic biomarkers with the potential for translation to patients with HNSCC.

Keywords: HNSCC; Biom; Nimorazole; Radiosensitizer; Radiochemotherapy; Radiotherapy; Radioresistance; Hypoxia

Permalink: https://www.hzdr.de/publications/Publ-38643


Dynamics of CXCR4 positive circulating tumor cells in prostate cancer patients during radiotherapy

Klusa, D.; Lohaus, F.; Franken, A.; Baumbach, M.; Cojoc, M.; Dowling, P.; Linge, A.; Offermann, A.; Löck, S.; Husman, D.; Rivandi, M.; Polzer, B.; Freytag, V.; Lange, T.; Neubauer, H.; Kücken, M.; Perner, S.; Hölscher, T.; Dubrovska, A.; Krause, M.; Kurth, I.; Baumann, M.; Peitzsch, C.

Ablative radiotherapy is a highly efficient treatment modality for patients with metastatic prostate cancer (PCa). However, a subset of patients does not respond. Currently, this subgroup with bad prognosis cannot be identified before disease progression. We hypothesize that markers indicative of radioresistance, stemness and/or bone tropism may have a prognostic potential to identify patients profiting from metastases-directed radiotherapy. Therefore, circulating tumor cells (CTCs) were analyzed in patients with metastatic PCa (n = 24) during radiotherapy with Cell-Search, multicolor flow cytometry and imaging cytometry. Analysis of copy-number alteration indicates a polyclonal CTC population that changes after radiotherapy.
CTCs were found in 8 out of 24 patients (33.3%) and were associated with a shorter time to biochemical progression after radiotherapy. Whereas the total CTC count dropped after radiotherapy, a chemokine receptor CXCR4-expressing subpopulation representing 28.6% of the total CTC population remained stable up to 3 months. At once, we observed higher chemokine CCL2 plasma concentrations and proinflammatory monocytes. Additional functional analyses demonstrated key roles of CXCR4 and CCL2 for cellular radiosensitivity, tumorigenicity and stem-like potential in vitro and in vivo. Moreover, a high CXCR4 and CCL2 expression was found in bone metastasis biopsies of PCa patients. In summary, panCK+CXCR4+ CTCs may have a prognostic potential in patients with metastatic PCa treated with metastasis-directed radiotherapy.

Keywords: bone metastasis; radiotherapy; prostate cancer; CXCR4; circulating tumor cells

Permalink: https://www.hzdr.de/publications/Publ-38640


Direct visualization of proton beam irradiation effects in liquids by MRI

Gantz, S.; Karsch, L.; Pawelke, J.; Schieferecke, J.; Schellhammer, S.; Smeets, J.; Van Der Kraaij, E.; Hoffmann, A. L.

The main advantage proton beams offer over photon beams in radiation therapy of cancer patients is the dose maximum at their finite range, yielding a reduction in the dose deposited in healthy tissues surrounding the tumor. Since no direct method exists to measure the beam’s range during dose delivery, safety margins around the tumor are applied, compromising the dose conformality and reducing the targeting accuracy. Here, we demonstrate that online MRI can visualize the proton beam and reveal its range during irradiation of liquid-filled phantoms. A clear dependence on beam energy and current was found. These results stimulate research into novel MRI-detectable beam signatures and already find application in the geometric quality assurance for magnetic resonance-integrated proton therapy systems currently under development.

Keywords: cancer radiation treatment; proton beam therapy; MRI; beam visualization

Involved research facilities

  • OncoRay

Permalink: https://www.hzdr.de/publications/Publ-38638


Efficient Radial-Shell Model for 3D Tumor Spheroid Dynamics with Radiotherapy

Franke, F.; Michlikova, S.; Aland, S.; Kunz-Schughart, L. A.; Voss-Böhme, A.; Lange, S.

Understanding the complex dynamics of tumor growth to develop more efficient therapeutic strategies is one of the most challenging problems in biomedicine. Three-dimensional (3D) tumor spheroids, reflecting avascular microregions within a tumor, are an advanced in vitro model system to assess the curative effect of combinatorial radio(chemo)therapy. Tumor spheroids exhibit particular crucial pathophysiological characteristics such as a radial oxygen gradient that critically affect the sensitivity of the malignant cell population to treatment. However, spheroid experiments remain laborious, and determining long-term radio(chemo)therapy outcomes is challenging. Mathematical models of spheroid dynamics have the potential to enhance the informative value of experimental data, and can support study design; however, they typically face one of two limitations: while non-spatial models are computationally cheap, they lack the spatial resolution to predict oxygen-dependent radioresponse, whereas models that describe spatial cell dynamics are computationally expensive and often heavily parameterized, impeding the required calibration to experimental data. Here, we present an effectively one-dimensional mathematical model based on the cell dynamics within and across radial spheres which fully incorporates the 3D dynamics of tumor spheroids by exploiting their approximate rotational symmetry. We demonstrate that this radial-shell (RS) model reproduces experimental spheroid growth curves of several cell lines with and without radiotherapy, showing equal or better performance than published models such as 3D agent-based models. Notably, the RS model is sufficiently efficient to enable multi-parametric optimization within previously reported and/or physiologically reasonable ranges based on experimental data. Analysis of the model reveals that the characteristic change of dynamics observed in experiments at small spheroid volume originates from the spatial scale of cell interactions. Based on the calibrated parameters, we predict the spheroid volumes at which this behavior should be observable. Finally, we demonstrate how the generic parameterization of the model allows direct parameter transfer to 3D agent-based models.

Keywords: spheroids; spatio-temporal mathematical modelling; minimal model; tumor relapse; systems biology; simulation; radiation therapy; 3D growth; growth curve; radial shell model; cellular automaton

Permalink: https://www.hzdr.de/publications/Publ-38637


Artificial intelligence in cancer research and precision medicine: Applications, limitations and priorities to drive transformation in the delivery of equitable and unbiased care

Corti, C.; Cobanaj, M.; Dee, E. C.; Criscitiello, C.; Tolaney, S. M.; Celi, L. A.; Curigliano, G.

Artificial intelligence (AI) has experienced explosive growth in oncology and related specialties in recent years. The improved expertise in data capture, the increased capacity for data aggregation and analytic power, along with decreasing costs of genome sequencing and related biologic “omics”, set the foundation and need for novel tools that can meaningfully process these data from multiple sources and of varying types. These advances provide value across biomedical discovery, diagnosis, prognosis, treatment, and prevention, in a multimodal
fashion. However, while big data and AI tools have already revolutionized many fields, medicine has partially lagged due to its complexity and multi-dimensionality, leading to technical challenges in developing and validating solutions that generalize to diverse populations. Indeed, inner biases and miseducation of algorithms, in view of their implementation in daily clinical practice, are increasingly relevant concerns; critically, it is possible for AI to mirror the unconscious biases of the humans who generated these algorithms. Therefore, to avoid worsening existing health disparities, it is critical to employ a thoughtful, transparent, and inclusive approach that involves addressing bias in algorithm design and implementation along the cancer care continuum.
In this review, a broad landscape of major applications of AI in cancer care is provided, with a focus on cancer
research and precision medicine. Major challenges posed by the implementation of AI in the clinical setting will
be discussed. Potentially feasible solutions for mitigating bias are provided, in the light of promoting cancer
health equity.

Keywords: Artificial intelligence; Precision medicine; Equity; Outcome prediction; Decision support; Bias

Permalink: https://www.hzdr.de/publications/Publ-38636


Are hybrid conferences the new standard?

Baumann, M.; Bacchus, C.; Aznar, M. C.; Coppes, R. P.; Deutsch, E.; Georg, D.; Haustermans, K.; Hoskin, P.; Krause, M.; Lartigau, E. F.; Lee, A. W. M.; Löck, S.; Offersen, B. V.; Overgaard, J.; Thwaites, D. I.; van der Kogel, A. J.; van der Heide, U. A.; Valentini, V.

This issue includes a perspective contribution by Lefresne et al. [1] on face-to-face scientific conferences versus virtual meetings and the implications for climate change. Generally, it is the policy of the Green Journal not to publish contributions with non-scientific content. In this specific case, the editors believe that the contribution by Lefresne and colleagues raises an important point that needs careful consideration and discussion in our scientific community. As scientists, we are at the forefront of research and strive to positively shape the future for humankind. Therefore, it is of key importance that the environmental impact of scientific activities is considered, and that our community develops and contributes to solutions to prevent further exacerbation of climate change with its substantial impact on health-related issues. This includes that pros and cons of face-to-face scientific meetings are carefully weighed.

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38635


Fabrication, defect chemistry and microstructure of Mn‑doped UO2

Smith, H.; Townsend, L. T.; Mohun, R.; Mosselmans, J. F. W.; Kvashnina, K.; Neil, C. H.; Corkhill, C. L.

Mn-doped UO2 is under consideration for use as an accident tolerant nuclear fuel. We detail the
synthesis of Mn-doped UO2 prepared via a wet co-precipitation method, which was refned to
improve the yield of incorporated Mn. To verify the Mn-doped UO2 defect chemistry, X-ray absorption
spectroscopy at the Mn K-edge was performed, in addition to X-ray difraction, Raman spectroscopy
and high-energy resolved fuorescence detection X-ray absorption near edge spectroscopy at the
U M4-edge. It was established that Mn2+ directly substitutes for U4+ in the UO2 lattice, accompanied
by oxygen vacancy (Ov) charge compensation. In contrast to other divalent-element doped UO2
materials, compelling evidence for U5+ in a charge compensating role was not found. This work
furthers understanding of the structure and crystal chemistry of Mn-doped UO2, which could show
potential advantages as a novel efcient advanced nuclear fuel.

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38634


Long-term, sustainable solutions to radioactive waste management

Kvashnina, K.; Claret, F.; Clavier, N.; Levitskaia, T. G.; Wainwright, H.; Yao, T.

Nuclear power plays a pivotal role in ensuring a scalable, affordable, and reliable low-carbon electricity supply. Along with other low-carbon energy technologies, nuclear energy is essential for reducing our reliance on fossil fuels, addressing climate change and air pollution, and achieving a sustainable economy. Whilst significant progress has been made in reducing the volume of final radioactive waste, its management remains one of the most important challenges when considering the continued use and expansion of nuclear energy. This recently published collection highlights the latest technological and scientific advances aimed to improve the safe, long-term, and sustainable management of wastes produced from nuclear power generation

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38633


Precession, Nutation, and Libration Driven Flows

Noir, J.; Meunier, P.; Giesecke, A.

Precession and nutation (periodic changes in the orientation of the rotation axis) as well as libration (variations of the orientation of the principal moments of inertia) of a rotating fluid cavity are of interest in a broad range of applications. These span from planetary cores, atmospheres, oceans dynamics, and planetary and laboratory magnetic field generation to mixing in industrial processes and trajectory stabilization of satellites with a liquid payload. This special topic aims to provide a state of the fluid dynamics fundamental research in the field, and welcomes all theoretical, numerical, and experimental investigations.

Keywords: Precession

Involved research facilities

  • DRESDYN

Permalink: https://www.hzdr.de/publications/Publ-38632


Order-parameter evolution in the Fulde-Ferrell-Larkin-Ovchinnikov phase

Molatta, S.; Kotte, T.; Opherden, D.; Koutroulakis, G.; Schlueter, J. A.; Zwicknagl, G.; Brown, S. E.; Wosnitza, J.; Kühne, H.

We report on the temperature dependence of the spatially modulated spin-polarization amplitude ΔKspin, which is a hallmark of the superconducting Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state. For that, we use 13C nuclear magnetic resonance (NMR) spectroscopy performed on the organic conductor β''-(ET)2SF5CH2CF2SO3. From a comparison of our experimental results to a comprehensive modeling of the 13C NMR spectra, we determine the evolution of ΔKspin upon condensation of the FFLO state. Further, the modeling of the spectra in the superconducting phase allows to quantify the decrease of the average spin susceptibility, stemming from the spin-singlet coupling of the superconducting electron pairs in the FFLO state of β''-(ET)SF5CH2CF2SO3.

Involved research facilities

  • High Magnetic Field Laboratory (HLD)

Downloads

  • Secondary publication expected from 22.01.2025

Permalink: https://www.hzdr.de/publications/Publ-38631


Defect nanostructure and its impact on magnetism of α-Cr2O3 thin films

Veremchuk, I.; Liedke, M. O.; Makushko, P.; Kosub, T.; Hedrich, N.; Pylypovskyi, O.; Ganss, F.; Butterling, M.; Hübner, R.; Hirschmann, E.; Elsherif, A. G. A.; Wagner, A.; Wagner, K.; Shields, B.; Maletinsky, P.; Faßbender, J.; Makarov, D.

Thin films of the magnetoelectric insulator α-Cr2O3 are technologically relevant for energy-efficient magnetic memory devices controlled by electric fields [1-3]. In contrast to single crystals, the quality of thin Cr2O3 films is usually compromised by the presence of point defects and their agglomerations at grain boundaries, putting into question their application potential. We experimentally investigated the defect nanostructure of magneton-sputtered 250-nm-thick Cr2O3 thin films prepared under different conditions on single crystals of Al2O3 (0001) and correlate it with the integral and local magnetic properties of the samples [4]. We evaluated the type and relative concentration of defects. For this purpose, positron annihilation spectroscopy (PAS) was used as a unique probe for open-volume defects in thin films. The results obtained for the thin-film samples are compared to single crystal data. Our analysis reveals that the Cr2O3 thin films are characterized by the presence of complex defects at grain boundaries, formed by groups of monovacancies, coexisting with monovacancies and dislocations. The concentration of complex defects can be controlled by the sample fabrication conditions. The defect nanostructure strongly affects the magnitude of the electrical readout, which is measured of the Cr2O3 samples capped with a thin layer of Pt relying on spin Hall effect [5]. Furthermore, the presence of larger defects like grain boundaries has a strong influence on the pinning of magnetic domain walls in thin films. Independent of these findings, we showed that the Néel temperature, which is one of the important technological metrics, is hardly affected by the formed defects in a broad range of deposition parameters.

References
[1] X. He, Y. Wang, N. Wu, A. N. Caruso, E. Vescovo, K. D. Belashchenko, P. A. Dowben, C. Binek, Nature Mater. 9, 579 (2010).
[2] T. Kosub, M. Kopte, R. Hühne, P. Appel, B. Shields, P. Maletinsky, R. Hübner, M. O. Liedke, J. Fassbender, O. G. Schmidt, D. Makarov, Nature Commun. 8, 13985 (2017).
[3] N. Hedrich, K. Wagner, O. V. Pylypovskyi, B. J. Shields, T. Kosub, D. D. Sheka, D. Makarov, P. Maletinsky, Nature Phys. 17, 574 (2021).
[4] I. Veremchuk, M. O. Liedke, P. Makushko, T. Kosub, N. Hedrich, O. V. Pylypovskyi, F. Ganss, M. Butterling, R. Hübner, E. Hirschmann, A. G. Attallah, A. Wagner, K. Wagner, B. Shields, P. Maletinsky, J. Fassbender, D. Makarov, Small 18, 2201228 (2022).
[5] R. Schlitz, T. Kosub, A. Thomas, S. Fabretti, K. Nielsch, D. Makarov, S. T. B. Goennenwein, Appl. Phys. Lett. 112, 132401 (2018).

Involved research facilities

  • P-ELBE
  • Poster
    776. WE-Heraeus-Seminar: Re-thinking Spintronics: From Unconventional Materials to Novel Technologies, 04.-06.01.2023, Bad Honnef, Germany

Permalink: https://www.hzdr.de/publications/Publ-38627


Advancing Atomic Physics at Gbar Pressure

Dornheim, T.; Döppner, T.; Böhme, M.; Moldabekov, Z.; Gawne, T. D.; Vorberger, J.; Kraus, D.

We present new concepts for the experimental and theoretical study of atomic physics of Be at GBar pressure at the National Ignition Facility.

  • Invited lecture (Conferences)
    NIF User Meeting, 30.01.-01.02.2024, Livermore, USA

Permalink: https://www.hzdr.de/publications/Publ-38618


Efficient Flotation of Engineered Artificial Minerals from Metallurgical Slags by Exploiting Interaction Scanning

Strube, F.; Rudolph, M.

FlotEnAMIS as part of SPP 2315 focuses on a novel functional atomic force microscopy (AFM) / atomic force spectroscopy and interface engineering based interaction scanning technology to understand the surface properties of engineered artificial minerals (EnAMs) in slags and find suitable flotation reagent regimes (including adsorption of collectors and modifiers/regulators/depressants) for an efficient flotation separation of fine particles from liberated fine grained engineered slags.

Keywords: interaction scanning; slags; atomic force microscopy; lithium

  • Lecture (others) (Online presentation)
    AG Grenzflächen, 23.08.2023, Freiberg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38617


Zur flotativen Trennung von Lithium haltigen Mineralphasen in "engineered slag systems"

Strube, F.; Rudolph, M.

Die zunehmende Nutzung von Batterien für das Vorantreiben der Energiewende führt zu einem immer steigenden Bedarf an Lithium, welches bereits jetzt als kritischer Rohstoff gelistet ist. Die Sicherung vorhandener Lithiumquellen stellt jedoch noch eine Herausforderung dar. Lithium kann in Form von künstlichen Mineralien (EnAM – engineered aritifical minerals) in Schlacken angereichert und wiedergewonnen werden, welche beim pyrometallurgischen Recycling von Batterien anfallen. Durch die Anwendung bestimmter Temperatur- und Additivregime während des Recyclings lässt sich die Anreicherung von Lithium in EnAMs gezielt steuern (bspw. Kristallform, -größe und Phasenzusammensetzung). Das bekannteste Li-haltige EnAM ist Lithiumaluminat, welches unter anderem in das Gangmineral Gehlenit eingebettet ist. Die Trennung dieser EnAM-Phasen vom Gang kann durch Schaumflotation erreicht werden.
Im vorgestellten Projekt FlotEnAMIS, welches Teil des Schwerpunktprogramms 2315 der DFG ist, werden die Bestimmung der Phasenzusammensetzung und physikalisch-chemischen Eigenschaften von EnAMs in unterschiedlich behandelten Schlacken als wichtige Parameter für die Schaumflotation untersucht. Für die Charakterisierung der häufig fein verteilten Phasen werden Ergebnisse von Röntgendiffraktometrie (XRD), Röntgenfloureszenz (XRF), automatisierte Mineralogie (MLA) und Rasterkraftmikroskopie (AFM) miteinander in Verbindung gesetzt. Zur Beurteilung verschiedener wichtiger Oberflächenwechselwirkungen von Flotationsreagenzien in Abhängigkeit von Oberflächenpotentialen werden verschiedene AFM-Messungen mit hydrophilen und hydrophoben kolloidalen Sonden im Trocken- und Flüssigkeitsmodus an einem repräsentativen Modell durchgeführt und mit Ergebnissen aus Mikroflotationsexperimenten korreliert.

Keywords: Flotation; Lithium; Slag; Schlacke

  • Lecture (Conference)
    Tagung Aufbereitung und Recycling, 16.-17.11.2023, Freiberg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38616


Development of Atomic Force Microscopy based interaction scanning modalities for the assessment of the flotation separation of Lithium bearing engineered artificial minerals in slags

Strube, F.; Rudolph, M.

Froth flotation is a widely established heterocoagulation separation process for the raw materials industry that is most efficient for particles in the size range of 20 μm – 200 μm. It is becoming even more important in upgrading critical materials. The key selection criterion is the difference in (de)wett(ing)ability of the surfaces of particulate phases. It has always been a grant challenge to quantitatively asses this complex physicochemical surface property. Most typically single mineral microflotation tests are found practical. They are further applied to find suitable reagent regimes necessary to condition the suspended particles in order to make selective separation possible. This involves various different suits of chemicals referred to as collectors and regulators. It is challenging if not impossible to obtain enough sample materials of pure individual phases to perform those conventional microflotation tests with unconventional resources, such as slags containing engineered artificial mineral (EnAM) phases enriched with critical elements. A prominent Li-containing EnAM is Lithiumaluminate and engineered in Al2O3-CaO-Li2O-MgO-(MnO)-SiO2 slag systems from battery recycling. We propose and develop an Atomic Force Microscopy based Interaction Scanning approach to be able to obtain surface interaction parameters at high resolution which are decisive for the particle-bubble-(non)attachments related to the dewettingability contrast.

As typical artificial phases in the mentioned slag system, we synthesize the valuable Lithiumaluminate and the gangue Gehlenite with high temperature sintering for evaluating interaction parameters and performing conventional microflotation tests of pure EnAM specimen. For assessing different key surface interactions from reagent regime depending surface potentials and surface hydrophizations we perform different hydrophilic and hydrophobic colloidal probe AFM measurements in dry and liquid mode on a representative model system with the valuable Lithium bearing mineral Spodumene and the representative gangue phase Quartz as substrates. This model system occurs in nature and is suitable to study reagents for efficient separation of Li-bearing minerals by flotation and to relate them to artificial phases such as EnAMs. The AFM studies are set in context with common micro flotation experiments and further characterization techniques. With this we will showcase and discuss the potentials of an Atomic Force Microscopy based approach to flotability assessment.
This project is part of the priority program PP2315 on engineered artificial minerals and their processing of the DFG (German Research Foundation).

Keywords: flotation; interaction scanning; atomic force microscopy; lithium

  • Poster
    International Congress on Particle Technology PARTEC, 26.-28.09.2023, Nürnberg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38615


Efficient Flotation of Engineered Artificial Minerals from Metallurgical Slags by Exploiting Interaction Scanning, SPP2315, Yearly Meeting 2023

Strube, F.; Rudolph, M.

FlotEnAMIS as part of SPP 2315 focuses on a novel functional atomic force microscopy (AFM) / atomic force spectroscopy and interface engineering based interaction scanning technology to understand the surface properties of engineered artificial minerals (EnAMs) in slags and find suitable flotation reagent regimes (including adsorption of collectors and modifiers/regulators/depressants) for an efficient flotation separation of fine particles from liberated fine grained engineered slags.

Keywords: interaction scanning; flotation; slags; engineered artifical minerals; lithium

  • Lecture (others)
    SPP2315 annual meeting, 05.-06.07.2023, Freiberg, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38614


Data publication: Tunable Crystallinity and Electron Conduction in Wavy 2D Conjugated Metal-Organic Frameworks via Halogen Substitution

Jastrzembski, K.; Zhang, Y.; Lu, Y.; Sporrer, L.; Pohl, D.; Rellinghaus, B.; Waentig, A. L.; Zhang, H.; Mücke, D.; Fu, S.; Polozij, M.; Li, X.; Zhang, J.; Wang, M.; Morag, A.; Yu, M.; Mateo-Alonso, A.; Wang, H. I.; Bonn, M.; Kaiser, U.; Heine, T.; Dong, R.; Feng, X.

SinglePoint + band structure calculations for Cu3(HF-HH-cHBC)2 material using VASP software.

Keywords: 2D conjugated MOFs; conductive MOFs; halogen substitution; tunable crystallinity; wavy structure

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38613


The use of AFM to study flotation parameters of Li bearing Engineered Artificial Minerals represented in slags

Strube, F.; Rudolph, M.

Due to the developments in electric mobility and the increased utilization of batteries, lithium has been classified as a critical raw material. It is a challenge to save and recycle existing lithium sources and the development of new recycling routes is a key area of research. A common method for the recycling of lithium ion batteries involves a pyrometallurgical high temperature treatment which concentrates critical elements in an alloy, whereas ignoble valuable metals such as lithium are concentrated in slags or dust. In order to use these Li-bearing slags as a promising lithium source, the priority programme PP2315 promotes the enrichment of lithium as engineered artificial mineral (EnAM). The most prominent Li-bearing EnAM is lithium aluminate which is found to be embedded in the gangue mineral gehlenite. The separation of these EnAM phases can be achieved via froth flotation, which is addressed in the presented project FlotEnAMIS as a part of the PP2315.
Froth flotation is a widely established separation process in the mining industry that is most efficient for particles in the size range of 20 μm – 200 μm. It is driven by the differences in the particle wettability and the attractive hydrophobic interaction between bubbles and particles at the solid-gas interface. This wettability difference can be controlled by selective adsorption of chemical reagents, such as collectors or depressants. Atomic force microscopy (AFM) can examine the differences in important driving forces of flotation acting between phases of certain hydrophobicity. For instance, colloidal probe AFM (CP-AFM) can be used as a model method to study the interaction of a sphere mimicking a bubble and a mineral surface.
The adsorption of surfactants on Li-EnAMs and the important sub-processes such as wettability, reagent adsorption, inter-particle interaction and bubble-particle interaction is investigated in this study by means of different AFM methods. The information obtained on the particle-reagent interaction is put in context with results of micro flotation studies. Based on this, suitable reagent regimes can be developed for the efficient recovery of lithium bearing minerals via flotation.

Keywords: slag; lithium; hydrophobicity; atomic force microscopy

  • Poster
    ProcessNet, 08.-10.03.2023, Frankfurt am Main, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38612


Magnetic Modelling of the Bjerkreim-Sokndal Layered Intrusion, Southern Norway

Lee, M.; Pastore, Z.; Church, N.; Madriz Diaz, Y. C.; Gloaguen, R.; McEnroe, S. A.

The Proterozoic Bjerkreim-Sokndal (BKS) is a 230 km2 layered intrusion in the Rogaland Anorthosite Province, Norway. BKS has been extensively explored for its critical mineral potential. The BKS has also been used as an analogue for planetary studies due to the presence of strong magnetic remanence, which has resulted in anomalies of up to 20 µT below background in airborne surveys. The BKS has five megacyclic lithological units, which are subdivided into zones based on specific mineralogy. The surficial location of these zones has been mapped based on limited outcrops due to difficult accessibility and regional airborne magnetics. However, review of recent high-resolution magnetic surveys suggests that the geologic map should be reassessed and used in conjunction with petrophysical data to better understand subsurface geometry. To address this challenge, we are developing a 3D geologic model that integrates multiscale geophysical data, from microscale lab measurements to regional airborne surveys. This includes data from a novel 2021 multicopter drone magnetic survey. A master ground sample database that includes over 3000 samples with in-situ and in-lab petrophysical measurements was compiled. The petrophysical database was analysed using Principal Component Analysis (PCA) clustering to distinguish relevant lithological units. PCA was performed using the variables: Density, Susceptibility, Natural Remanent Magnetization, Induced Magnetization, Koenigsberger Ratio, Declination, Inclination, Vx, Vy, Vz, and Residual Magnetic Field.

A combination of 2D forward and inversion modelling was implemented in Geosoft Oasis Montaj GM-SYS. The model was based on dense survey profiles orthogonal to geological strike along the eastern margin of the Bjerkreim lobe. Airborne magnetic data was used as the regional constraint and the petrophysical clusters as input data for the modelled blocks. The results were integrated into a 3D visualisation framework and used to refine the geometry of the main geological units. Visualisation of the high-resolution drone data shows complex structures beneath local lakes that were unmapped during previous geophysical surveys.

Keywords: Remanent Magnetization; Magnetics

  • Lecture (Conference)
    AGU23, 11.-15.12.2023, San Francisco, CA, United States of America

Permalink: https://www.hzdr.de/publications/Publ-38611


UAV geophysical surveys for mineral exploration in challenging environments

Madriz Diaz, Y. C.; Shaik Fareedh, J.; Gloaguen, R.; Dana Lee, M.; McEnroe, S. A.

Uncrewed aerial vehicles (UAVs) equipped with geophysical sensors have brought numerous advancements to modern geophysics, enabling cost-effective exploration and high-resolution analysis of geological anomalies. Integrating multiple sensors through UAV platforms proves especially advantageous in prospecting for mineral resources. Over the last years, our team has developed and rigorously tested in-house UAV systems carrying magnetometers, gamma-spectrometers, LiDAR, and hyperspectral sensors. Ensuring good data quality presents several challenges specific to UAVs. One significant challenge arises during aeromagnetic surveys conducted in regions with remarkably high magnetic gradients. These gradients have a substantial impact on the UAV’s essential navigation instruments, endangering the aircraft and leading to data disturbances. To showcase the potential of our approach, we have successfully deployed the systems in various challenging environments worldwide, including areas with high magnetic gradients, low GPS coverage, sharp topographic variations, extreme temperatures, and strong wind gusts.

We introduce a robust workflow designed to acquire and process UAV aeromagnetic data effectively. For the surveys, we employ the Sensys MagDrone R3 magnetometer strategically positioned at a 2m distance from the UAV using an extensible arm, eliminating magnetic interferences from the carrier. Additionally, data grids are meticulously designed based on the geological target, unraveling geological complexities. Data processing is performed through a Python toolbox, allowing us to promptly assess data quality during survey operations and to make well-informed decisions on-site. This approach has been validated across contrasting environments to tailor the acquisition strategy to local conditions, leading to the most optimal dataset possible at each location.

Through multiple case studies, we successfully demonstrate the capabilities of UAV magnetic surveys, often providing the highest resolution airborne survey data in the regions to date. The level of detail and accuracy achieved with UAV magnetic surveys opens up new possibilities for gaining deeper insights into complex structures and accurately pinpointing promising
mineral deposits with unprecedented precision.

Keywords: UAV; magnetics; magnetometer

  • Invited lecture (Conferences) (Online presentation)
    AGU23, 11.-15.12.2023, San Francisco, CA, United States

Permalink: https://www.hzdr.de/publications/Publ-38610


Positrons enable analysis of defects in functional materials

Liedke, M. O.; Butterling, M.; Hirschmann, E.; Elsherif, A. G. A.; Wagner, A.

Positron annihilation spectroscopy (PAS) is an advanced experimental technique that allows to study of extended and point defects and their agglomeration down to the atomic scale. The main strength of PAS is its excellent resolution to detect low concentrations (0.1 to 100 ppm) of vacancy-like defects. Using our slow positron beams at the positron ELBE (pELBE) facility, not only volumetric capability is achieved, but also defect profilometry over the depth of the sample in the sub-micron range. The other advantage of PAS is the interaction of positrons with core electrons, which carry information about the local atomic environment. The combination of all these characteristics allows the successful analysis of defect nanostructures in many classes of materials. Some research highlights will be presented, including investigations of the role of defects in heavily doped semiconductors, magneto-ionic oxides and nitrides, and superconductors. An overview of current collaborations within the HZDR and with external users will be given, as well as an outlook on future positron activities, including the increasing focus on kinematic pump-and-probe experiments associated with intense lasers and electric fields, and perspectives related to the upcoming DALI project.

Keywords: point defects; pores; positron annihilation spectroscopy

Involved research facilities

Related publications

  • Lecture (Conference)
    2023 HZDR Science Conference, 15.11.2023, Dresden, Germany

Permalink: https://www.hzdr.de/publications/Publ-38609


Defect landscape in TiO2 after ms-range annealing and resulting photocatalytic efficiency

Liedke, M. O.; Prucnal, S.; Butterling, M.; Hirschmann, E.; Gago, R.; David, G. C.; Rebohle, L.; Helm, M.; Zhou, S.; Wagner, A.

Transition metal oxides, particularly TiO2, are photoactive materials, which can be utilized to clean the air from pollutants and to produce green hydrogen for clean energy at the same time. They are one of the most promising candidates for high-performance photocatalysis. In this work, we investigate the effect of 20 ms flash lamp annealing (FLA) of sputter deposited TiO2, where arising from the light irradiation structural modifications of the films facilitates the photocatalytic (PC) degradation of two chemical compounds, namely methyl blue and methyl orange, once they interact with the surface of TiO2. The precise control of the flash energy input enables tuning of the TiO2 phase formation starting from pure anatase to mixed anatase/rutile phases, the latter associated with increased PC effect. Scanning electron microscopy and X-ray diffraction studies show that the crystal size and film quality increase with increasing annealing temperature. Further, the evolution of structural defects after FLA has been assessed by positron annihilation spectroscopy (PAS) and photoluminescence. Positron annihilation lifetime characteristics, i.e., positron lifetimes and their relative intensities profoundly sketch a transition between pure anatase and emerging rutile phase as a function of flash energy. Vacancy complexes close to the size of trivacancy dominate the anatase phase, whereas in the mixed anatase/rutile phase smaller open volume is evidenced, likely as a direct consequence of annealing. Finally, Doppler broadening PAS indicates the overall reduction of defect density exhibiting a similar transient phase region at the intermediate flash energies.

Keywords: transition metal oxides; photoactive materials; photocatalysis; flash lamp annealing; sputter deposition; positron annihilation spectroscopy

Involved research facilities

Related publications

  • Lecture (Conference)
    SLOPOS-16, The sixteenth International Workshop on Slow Positron Beam Techniques and applications, 16.07.2023, Orléans, France

Permalink: https://www.hzdr.de/publications/Publ-38608


Evolution of vacancy like defects in heavily doped GaAs

Liedke, M. O.; Prucnal, S.; Butterling, M.; Duan, J.; Hirschmann, E.; Wang, M.; Helm, M.; Zhou, S.; Wagner, A.; Dawidowski, W.; Boyu Young, L.; Hong, M.

N-type doping of GaAs is a self-limiting process where a carrier concentration in the
level of 1019 cm-3 is difficult to achieve. By means of ion implantation sequences with
precisely defined energy, homogenizing the distribution profile of dopants, followed
by non-equilibrium thermal annealing using intense light pulses, a highly doped ntype
GaAs with electron concentration easily exceeding the level of 5×1019 cm-3 was
obtained. Although, the absolute achieved carrier concentration has been
exceptionally large a peculiar variations of its magnitude across the samples
thickness have been observed, which we will regard to the incomplete
recrystallization processes. Moreover, we will discuss the effect of intense pulsed
laser melting and flash lamp annealing on defects distribution and electrical
activation efficiency in chalcogenide-implanted GaAs investigated by means of
positron annihilation spectroscopy, transport measurements, as well as
electrochemical capacitance-voltage techniques. Using positron beams, delivered by
the large scale facility ELBE at HZDR, as a sensitive probe of open volumes and
dedicated DFT calculations, we will highlight the capability of nanosecond pulsed
laser melting to control the type and density of defect complexes across the depth,
e.g. S or Te substitutions of As atoms associated to Ga vacancy, playing a crucial
role for donor deactivation. The distribution of defects and carriers will be discussed
considering the depth distribution of implanted elements and the solidification
velocity during recrystallization. The ultra-doped n-type GaAs is a potential candidate
for plasmonic and photonic applications. The proposed model for the donor-vacancy
formation during the PLM process of highly doped semiconductors is potentially
transferable to the group IV elements and groups III-V compound semiconductors.

Keywords: GaAs; pulsed laser melting; flash lamp annealing; positron annihilation spectroscopy

Involved research facilities

Related publications

  • Lecture (Conference)
    DPG Spring Meeting 2023, 20.03.2023, Dresden, Germany
  • Lecture (Conference)
    The 2023 Fall Meeting of the European Materials Research Society (E-MRS), 18.09.2023, Warsaw, Poland

Permalink: https://www.hzdr.de/publications/Publ-38607


Multi–length scale characterization of point defects in thermally oxidized, proton irradiated iron oxides

Lun Chan, H.; Auguste, R.; Romanovskaia, E.; Lopez Morales, A.; Liedke, M. O.; Schmidt, F.; Butterling, M.; Romanovski, V.; Winkler, C.; Qiu, J.; Wang, Y.; Kaoumi, D.; Selim, F. A.; Uberuaga, B. P.; Hirschmann, E.; Wagner, A.; Hosemann, P.; Scully, J. R.

A key for the success of safe nuclear power generation system is to consider structural materials that are economical, meet mechanical property needs, possess good corrosion resistance, and are radiation tolerant. Nevertheless, fundamental insights that elucidate the details of radiation damage on materials corrosion performance are lacking. This includes the behavior of surface oxides which often regulate corrosion. For example, it is unclear how non-equilibrium point defects, oxide structure, mass transport in oxides, and subsequent oxidation behavior are altered by the radiation. In this work, some of the effects of proton irradiation on the attributes of point defects, iron oxide microstructures, and the physical nature of the oxidation product were correlated with corrosion behavior. Iron oxides, fabricated by thermal oxidation in air at 400°C and 800°C for 1 h, were subjected to 200 keV, 0.03 dpa (displacements per atom) of proton irradiation, and subjected to corrosion reactivity assessment using AC and DC electrochemical methods. Experimental methods that target materials information at different length scales, such as positron annihilation spectroscopy (atomistic), transmission electron microscopy (mesoscopic), and electrochemical methods (macroscopic), were coupled to shed light on the impact of radiation-induced defect modifications and structural changes in oxides on corrosion reactivity which ultimately affects durability in harsh environments.

Keywords: proton irradiation; thermal oxidation; iron; corrosion; positron annihilation spectroscopy; point defects

Involved research facilities

Related publications

Downloads

  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-38606


UAV magnetics over the Bjerkreim-Sokndal Intrusion, Rogaland, Norway: A first look

Lee, M.; Madriz Diaz, Y. C.; Gloaguen, R.; McEnroe, S.

The Bjerkreim-Sokndal layered intrusion in Rogaland Anorthosite Province in southwestern Norway has been the focus of decades of research due to its complex geology, the presence of prominent remanent magnetic anomalies, and current economic interest in critical minerals. In 2021, collaborative geophysical fieldwork was conducted by the Norwegian University of Science and Technology and Helmholtz Institute Freiberg for Resource Technology. Despite challenging environmental conditions, more than 100 line-km of magnetic data were collected by a custom multirotor unmanned aerial vehicle (UAV) along the eastern margin of the Bjerkreim lobe of the Bjerkreim-Sokndal Intrusion. Data collection was focused over two areas. The first is an area in the south near the prominent Heskestad magnetic anomaly that is associated with large reversed magnetic remanence in a magnetite-ilmenite-gabbronorite unit. The second is an area in the north near Lake Teksevatnet that hosts mineralized zones and the Lauvneset magnetic anomaly. Initial analysis of the UAV-acquired magnetic data shows additional details on the geologic contacts of key units, especially where in-situ measurements are difficult to collect. UAV surveys help in the construction of an anomaly's geometry through incremental source-sensor separations at various flight altitudes above ground. The UAV data set is an intermediate step between ground and airborne surveys for multiscale interpretation and potentially extreme magnetic scales (from microscopic to planetary).

Keywords: airborne survey; magnetics; magnetometer; remanent magnetization

Downloads

  • Secondary publication expected

Permalink: https://www.hzdr.de/publications/Publ-38604


Data publication: Thermal twin stars within a hybrid equation of state based on a nonlocal chiral quark model compatible with modern astrophysical observations

Carlomagno, J. P.; Contrera, G.; Grunfeld, A. G.; Blaschke, D.

These data sets characterize the thermodynamics of color superconducting quark matter under neutron star constraints and neutron star sequences at finite temperatures. They concern order parameters chiral condensate and diquark pairing gap as functions of chemical potential and temperature, phase diagrams in the temperature-chemical potential plane, mass-radius diagrams, mass as a function of the central energy density, equation of state, entropy per baryon versus pressure and chemical potential versus pressure.

Keywords: Chiral quark model; Thermal twin stars; QCD phase diagram; Color superconductivity; Multi-messenger astronomy; Quark-hadron phase transition

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38593


Quasi-particle propagation across semiconductor-Mott insulator interfaces

Verlage, J.; Queißer, F.; Szpak, N.; König, J.; Kratzer, P.; Schützhold, R.

As a prototypical example for a heterostructure combining a weakly and a strongly interacting quantum many-body system, we study the interface between a semiconductor and a Mott insulator. Via the hierarchy of correlations, we derive and match the propagating or evanescent quasi-particle solutions on both sides. While the propagation is described by a band-like dispersion in both the weakly and the strongly interacting case, the inverse decay length across the interface follows a different dependence on the band gap in the Mott insulator and the semiconductor. As one consequence, tunnelling through a Mott insulating layer behaves quite different from a semiconducting (or band insulating) layer. For example, we find a strong suppression of tunnelling for energies in the middle between the upper and lower Hubbard band of the Mott insulator.

Permalink: https://www.hzdr.de/publications/Publ-38591


Electron probe petrochronology of monazite- and garnet-bearing metamorphic rocks in the Saxothuringian allochthonous domains (Erzgebirge, Granulite and Münchberg massifs)

Bernhard, S.; Krause, J.

In the Saxothuringian Zone, a unique assemblage of high- to ultra-high-pressure and ultra-high-temperature
metamorphic units is associated with medium- to low-pressure and temperature rocks. The units were
studied in a campaign with garnet and monazite petrochronology of gneisses, micaschists and phyllites, and
monazite dating in granites. P–T path segments of garnet crystallization were reconstructed by geothermobarometry
and interpreted in terms of the monazite stability field, EPMA Th–U–Pb monazite ages and garnet Y +
HREE zonations. One can recognize (1) Cambrian plutonism (512–503 Ma) with contact metamorphism in the
Münchberg Massif. Subordinate monazite populations may indicate a (2) widespread but weak Silurian (444–
418 Ma) thermal event. A (3) Devonian (389–360 Ma) high-pressure metamorphism prevails in the Münchberg
and Frankenberg massifs. In the ultra-high-pressure and high-pressure units of the Erzgebirge the predominant
(4) Carboniferous (336–327 Ma) monazites crystallized at the decompression paths. In the Saxonian Granulite
Massif, prograde–retrograde P–T paths of cordierite-garnet gneisses can be related to monazite ages from 339 to
317 Ma. A (5) local hydrothermal overprint at 313–302 Ma coincides partly with post-tectonic (345–307 Ma)
granite intrusions. Such diverse monazite age pattern and P–T time paths characterize the tectono-metamorphic
evolution of each crustal segment involved in the Variscan Orogeny.

Permalink: https://www.hzdr.de/publications/Publ-38590


Doublon-holon pair creation in Mott-Hubbard systems in analogy to QED

Queißer, F.; Krutitsky, K.; Navez, P.; Schützhold, R.

Via the hierarchy of correlations, we study doublon-holon pair creation in the Mott state of the Fermi-Hubbard model induced by a time-dependent electric field. Special emphasis is placed on the analogy to electron-positron pair creation from the vacuum in quantum electrodynamics (QED). We find that the accuracy of this analogy depends on the spin structure of the Mott background. For Ising type anti-ferromagnetic order, we derive an effective Dirac equation. A Mott state without any spin order, on the other hand, does not explicitly display such a quasi-relativistic behavior.

Permalink: https://www.hzdr.de/publications/Publ-38589


Higher-harmonic generation in the driven Mott-Hubbard model

Queißer, F.; Schützhold, R.

Using Floquet theory and the hierarchy of correlations, we study the non-equilibrium dynamics of the Mott insulator state in the Fermi-Hubbard model under the influence of a harmonically oscillating electric field representing the pump laser. After deriving the associated Floquet exponents, we consider higher-harmonic generation where the strongest signal is obtained if the driving frequency equals one third of the Mott gap.

Permalink: https://www.hzdr.de/publications/Publ-38588


In search of lost time: Raman thermochronology of FC‑1 zircon

Härtel, B.; Enkelmann, E.; Jonckheere, R.; Ludwig, T.; Krause, J.; Ratschbacher, L.

Translating thermochronological ages to geological models requires knowledge of the thermal sensitivity of the
applied thermochronometer, i.e. the closure temperature or the partial annealing/retention zone. Zircon Raman dating
is a thermochronometer that uses radiation-damage measurements and matched analyses of actinide contents in zircon.
Experimental work placed its closure temperature at 330–370 °C for the internal ν2(SiO4) and ν3(SiO4) Raman bands at 439
and 1008 cm−
1, and 260–310 °C for the external rotation (ER) band at 356 cm−
1. However, experimental annealing models
also predict partial radiation-damage annealing over a broad temperature range (> 500 °C). We test these closure temperatures
by dating zircon from the U–Pb reference material FC-1. We matched Raman-based radiation-damage measurements with U
and Th concentrations measured with a secondary ion mass spectrometer. The zircon Raman ages for the ν2, ν3, and ER bands
are 942 ± 23 Ma (2 s), 978 ± 38 Ma, and 1033 ± 32 Ma. This is lower than the expected range of 1040–1080 Ma, between the
apatite U–Pb (~ 490 °C) and zircon (U-Th)/He (ZHe; ~ 200 °C) ages. We discuss long-term, low-temperature annealing of
radiation damage during protracted cooling of the sample as a cause of age reduction. This explanation fits both, experimental
annealing models and zircon Raman data from other geological settings. Long-term, low-temperature annealing complicates
the interpretation of standalone zircon Raman data. However, exploiting this effect by combining zircon Raman and ZHe
dating on the same sample provides thermal-history information beyond that revealed by either of them.

Keywords: Zircon Raman dating; Closure temperature; Radiation-damage annealing; (U-Th)/He dating; Thermochronology

Permalink: https://www.hzdr.de/publications/Publ-38587


Preparation of 5‑[131I]iodotubercidin for the detection of adenosine kinase

Bier, D.; Holschbah, M.; Wedekind, F.; Sihver, W.; Drewes, B.; Schulze, A.; Neumaier, F.; Neumaier, B.; Bauer, A.

5-Iodotubercidin is a prototype adenosine kinase (AK) inhibitor with potent anti-seizure activity in rodent epilepsy models.
Using the chloramine-T method for radioiodination of tubercidin with 131I, we prepared no-carrier-added 5-[131I]iodotubercidin
(5-[131I]IT) in a radiochemical yield of 61 ± 13% and with a radiochemical purity of > 99% (molar activity = 10–40 GBq/
μmol). In vitro competition and saturation experiments demonstrated specific binding of 5-[131I]IT in rodent brain slices
(KD ~ 31 nM), but ex vivo autoradiography revealed its accumulation in cerebral vessels. We conclude that 5-[131I]IT could
be a useful tool for the detection and quantification of AK in in vitro studies.

Keywords: nucleoside adenosine kinase inhibitor (AKI); n.c.a. radioiodination; iodotubercidin; in vitro/ex vivo autoradiography

Permalink: https://www.hzdr.de/publications/Publ-38584


Fusion related laser plasma expertise and interests in the German Helmholtz Association

Schramm, U.

Presentation summing up the work of the Helmholtz task force AG Laser - the fusion energy options: Fusion related laser plasma expertise and interests in the German Helmholtz Association

  • Open Access Logo Invited lecture (Conferences)
    ELI Laser induced Fusion Kick-Off, 28.-29.11.2023, Dolni Brezani (Prag), Tschechien

Permalink: https://www.hzdr.de/publications/Publ-38582


Ion acceleration with ultrashort laser pulses: state-of-the-art and perspectives in the multi-PW regime

Schramm, U.

Talk on: Ion acceleration with ultrashort laser pulses: state-of-the-art and perspectives in the multi-PW regime

Involved research facilities

  • HIBEF
  • ATHENA
  • Draco
  • Penelope
  • Open Access Logo Invited lecture (Conferences)
    Scientific opportunities with APOLLON facilities: from fundamental physics to societal applications workshop, 29.-30.11.2023, Paris, Frankreich

Permalink: https://www.hzdr.de/publications/Publ-38581


Data publication: LA-ICP-MS U-Pb cassiterite age data of the Sadisdorf deposit link Sn-Li-(W-Cu) mineralization in the eastern Erzgebirge to the collapse of the Altenberg-Teplice Caldera

Leopardi, D.; Gerdes, A.; Albert, R.; Gutzmer, J.; Lehmann, B.; Burisch, M.

This data repository contains sample overview photographs as well as the U-Pb LA-IC-MS measuring conditions, results and Tera-Wasserburg diagrams summarizing those results.

Keywords: U-Pb dating cassiterite; LA-ICP-MS

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38580


Exploration of a mining residue from a high-Sulfidation epithermal gold Deposit

Bachmann, K.; Contreras Acosta, I. C.; Tolosana Delgado, R.; Gutzmer, J.

Reevaluating tailings material originating from a high-sulfidation epithermal gold deposit has unveiled the potential for a holistic remining endeavour. The primary objective of this operation would be the mitigation of minerals containing penalty elements, specifically sulphur in pyrrhotite, a major contributor to acid mine water drainage, alongside the concentration of precious elements like gold. Furthermore, exploring the applicability of the silicate fraction for industries such as ceramics, glass, and geopolymer production has been considered.
To accomplish these objectives, an initial drill core campaign featuring six drill holes was executed, accompanied by a thorough material characterization using automated mineralogy, geochemical assays, and hyperspectral analysis. The subsequent step involved a geometallurgical domaining process based on 64 geochemical assays, particle size measurements, and mineralogy assessments. A Mahalanobis distance hierarchical cluster analysis was employed to differentiate domains, and predictions for these domains were extended to all hyperspectral imaging samples.
The outcome of this comprehensive approach revealed the delineation of four distinct domains, each characterized by variations in modal mineralogy and trace elemental contents. This strategic analysis provides valuable insights into the heterogeneity of the tailings material, laying the groundwork for targeted interventions to address environmental concerns and maximize the extraction of valuable resources.

  • Invited lecture (Conferences) (Online presentation)
    Secondary Mineral Resources Characterization workshop, 25.-26.10.2023, Lund, Schweden

Permalink: https://www.hzdr.de/publications/Publ-38579


Evidence of free-bound transitions in warm dense matter

Dornheim, T.

Warm dense matter (WDM) is now routinely created and probed in laboratories around the world,
providing unprecedented insights into conditions achieved in stellar atmospheres, planetary
interiors, and inertial confinement fusion experiments. However, the interpretation of these
experiments is often filtered through models with systematic errors that are difficult to quantify.
Due to the simultaneous presence of quantum degeneracy and thermal excitation, processes in
which free electrons are de-excited into thermally unoccupied bound states transferring momentum
and energy to a scattered x-ray photon become viable [1]. Here we show that such free-bound
transitions are a particular feature of WDM and vanish in the limits of cold and hot temperatures.
The inclusion of these processes into the analysis of recent X-ray Thomson Scattering (XRTS)
experiments on WDM at the National Ignition Facility [2] and the Linac Coherent Light Source [3]
significantly improves model fits, indicating that free-bound transitions have been observed without
previously being identified. This interpretation is corroborated by agreement with a recently
developed model-free thermometry technique [4,5] and presents an important step for precisely
characterizing and understanding the complex WDM state of matter.

[1] M. Böhme et al, arXiv:2306.17653
[2] T. Döppner et al, Nature 618, 270-275 (2023)
[3] D. Kraus et al, Plasma Phys. Control. Fusion 61, 014015 (2019)
[4] T. Dornheim et al, Nature Communications 13, 7911 (2022)
[5] T. Dornheim et al, Phys. Plasmas 30, 042707 (2023)

  • Poster
    NIF User Meeting 2024, 30.01.-01.02.2024, Livermore, USA

Permalink: https://www.hzdr.de/publications/Publ-38573


Deuterium burning measurement at LUNA and its astrophysical and nuclear implications

Cavanna, F.; Ciani, G. F.; Masha, E.; Piatti, D.

The D(p,γ)3He reaction is responsible for the deuterium destruction during the Big Bang Nucleosynthesis (BBN) and affects the primordial deuterium abundance. This latter is sensitive to fundamental cosmological parameters such as the baryon density and the effective number of relativistic species. In this paper, we describe the most precise direct measurement of the D(p,γ)3He reaction in the BBN energy range (Ecm = 30–280 keV) at the LUNA (Laboratory for Underground Nuclear Astrophysics) facility in Gran Sasso National Laboratories. Experimental results, cosmological consequences, and future prospects are reported here.

Keywords: Big bang Nucleosynthesis; deuterium abundance; underground nuclear astrophysics; cosmological constants

Permalink: https://www.hzdr.de/publications/Publ-38572


Distributor Effects on Liquid Hold-Up in Rotating Packed Beds

Pyka, T.; Bieberle, A.; Loll, R.; Held, C.; Schubert, M.; Schembecker, G.

Although it is known that a loss in separation performance is caused by liquid maldistribution, there is only marginal knowledge of liquid distribution in rotating packed beds (RPBs). As a result, the exact influence of the liquid distribution on separation performance in RPBs is not fully understood. Therefore, this study focuses on the influence of different liquid distributors on the liquid hold-up distribution of rotating metal foam packing inside RPBs. Liquid hold-ups were measured noninvasively using γ-ray computed tomography (CT), and water/air was the system under investigation, operated at atmospheric pressure, temperature of 20 °C, liquid flow rate of 60 l h^−1, F-factor of 2.3 Pa^0.5, and rotational speeds up to 900 rpm. For the first time, the liquid hold-up distribution in the axial direction of a rotating metal foam of an RPB could be accessed, which allowed the identification and quantification of occurring liquid accumulation at the rotor plates. Furthermore, the liquid hold-up distribution through the entire opaque packing could be visualized for different operating conditions by synchronizing the CT with the rotational speed of the rotor. The use of a single-point full-jet nozzle was more prone to cause liquid accumulation at the rotor plates than that with a rotating baffle distributor with 36 baffles. For comparison, circumferential liquid maldistribution was also observed by using a rotating baffle distributor with 12 baffles.

Keywords: rotating packed bed; process intensification; gamma-ray computed tomography

Involved research facilities

  • TOPFLOW Facility

Related publications

Downloads

  • Secondary publication expected from 18.01.2025

Permalink: https://www.hzdr.de/publications/Publ-38570


Al-delta-doped ZnO films made by atomic layer deposition and flash-lamp annealing for low-emissivity coating

Zhang, G.; Steuer, O.; Li, R.; Cheng, Y.; Hübner, R.; Helm, M.; Zhou, S.; Liu, Y.; Prucnal, S.

In this work, we have investigated and optimized the Al-delta-doped ZnO (δ -AZO) superlattices for mid-infrared applications. Thin films of δ -AZO are fabricated by atomic layer deposition (ALD) followed by millisecond-range (ms-range) flash-lamp annealing (FLA). During the FLA process, the superlattice structure is preserved and Al is electrically activated. The highest carrier concentration and lowest resistivity estimated from Hall-effect measurements are 2.7 × 1021 cm−3 and 8.8 × 10-4 Ωcm, respectively, for the δ -AZO superlattice with an Al:Zn ratio of 1:20. Moreover, glass substrates coated with the developed δ -AZO superlattice show a reflectance above 60 % in the near- and mid-infrared spectral range, while the transmittance in the visible range maintains above 80 %. The presented δ -AZO superlattice is a good alternative material to replace indium tin oxide films for cost-efficient low-emissivity glazing.

Keywords: Al-doped ZnO; Delta-doping; Flash-lamp Annealing; Low-Emissivity coating

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38568


NuScale-like SMR Model Development and Applied Safety Analyses with the Code Chain Serpent-DYN3D-ATHLET

Diaz Pescador, E.; Bilodid, Y.; Jobst, M.; Kliem, S.

NuScale is an integral pressurized water reactor (iPWR) operated with light water driven by natural circulation through two helical coil steam generators (HCSGs). This work reports the safety analyses of a boron dilution and steam line break accidental sequences in a developed plant computational model based on the specifications from the Final Safety Analysis Report (FSAR). Multi-physics calculations are performed with the code chain Serpent-DYN3D-ATHLET. A state-of-the-art multi-dimensional vessel topology is developed with ATHLET for the accurate representation of flow and temperature fields, as well as spatial core power distribution. The static calculation results show agreement with the reference values from the FSAR. The boron dilution sequence shows a homogeneous core power excursion by the boron feedback, and the reactor is tripped upon “high pressurizer pressure” signal. During the steam line break sequence, the affected HCSG depressurizes rapidly and the reactor is tripped upon “low main steam pressure” signal. None of the transients violate safety margins. The adopted 3-D vessel modelling approach and applied multi-physics calculations are able to capture both transient physics within the reactor domain, and conclude that symmetric arrangement of the HCSG tubes enhance coolant mixing and prevent a heterogeneous core power excursion.

Keywords: NuScale-SMR; iPWR; Boron dilution; Steam line break; Serpent-DYN3D-ATHLET

Downloads

  • Secondary publication expected from 11.01.2025

Permalink: https://www.hzdr.de/publications/Publ-38564


Pore-Structure of Bimetallic Zeolitic Imidazolate Framework-8 Films with Varying Co/Zn Nodes Ratio Using Depth Sensitive Positronium Annihilation Lifetime Spectroscopy

Nelliyil, R.; Mor, J.; Thota, M. K.; Liedke, M. O.; Butterling, M.; Elsherif, A. G. A.; Hirschmann, E.; Wagner, A.; Sharma, S.

Gas-framework interaction induced gate-opening phenomenon occurring in Zeolitic Imidazolate Frameworks (ZIFs) has restricted the ability of conventional experimental techniques involving gas or liquid molecules intrusion in ZIFs for determination of their inherent pore-structure. The pore-structure investigation of ZIFs based membranes/thin films using conventional techniques becomes even more difficult due to limited amount of material, and existence of pores that are not connected to exterior surface. ZIFs based membranes are proposed as an advanced alternative for size selective separation of gases mixtures, which is primarily governed by intraand inter-crystalline pore-structure of these membranes. We present a systematic investigation of depth dependent pore-structure of highly crystalline bimetallic (Zn/Co) ZIF-8 based films with varying metal ratio deposited on silicon substrate using a fast current driven synthesis method. Using depth dependent positronium annihilation lifetime spectroscopy, pore sizes corresponding to intra-crystalline pore network (aperture and central cavity) and inter-crystalline voids have been determined. Pore aperture (window for size selective separation) at near surface region is observed to be constrained compared to bulk of the films due to surface energy minimization by linker twisting. Co loading in ZIF-8 reduces the aperture and cavity pore sizes due to comparatively more rigid CoN bond. Inter-crystalline void size of the films is reduced on ~ 13.5% Co loading in ZIF-8, which is consistent with the high gas separation selectivity of membranes reported with this loading. Positronium intensity variation corresponding to different pores indicates that pore interconnectivity is reduced in the films with Co loading ~ 30- 60 %. Pore network of bimetallic films is observed to be highly stable up to 200 oC under vacuum annealing, whereas under atmospheric condition pore network begins collapsing from 100 oC, which is much earlier than the decomposition temperature of ZIF-8 and ZIF-67. The study also reveals, first time, a novel temperature dependent aperture pore opening in bimetallic films due to enhanced ligand swinging at higher temperatures.

Keywords: Metal Organic Frameworks; Zeolitic Imidazolate Frameworks; positron annihilation spectroscopy; pores; positron annihilation lifetime spectroscopy

Involved research facilities

Related publications

Downloads

  • Secondary publication expected from 30.01.2025

Permalink: https://www.hzdr.de/publications/Publ-38562


Excitation of the Gyrotropic Mode in a Magnetic Vortex by Time-Varying Strain

Iurchuk, V.; Lindner, J.; Faßbender, J.; Kakay, A.

We demonstrate excitation of the gyrotropic mode in a magnetostrictive vortex by time-varying strain. The vortex dynamics is driven by a time-varying voltage applied to the piezoelectric substrate and detected electrically by spin rectification at subthreshold values of rf current. When the frequency of the time-varying strain matches the gyrotropic frequency at given in-plane magnetic field, the strain-induced in-plane magnetic anisotropy leads to a resonant excitation of the gyration dynamics in a magnetic vortex. We show that nonlinear gyrotropic dynamics can be excited already for moderate amplitudes of the time-varying strain.

Keywords: Magnetic vortices; Magnetoelastic effect; Spin dynamics; Micromagnetic modeling; Strain engineering

Permalink: https://www.hzdr.de/publications/Publ-38561


The impact of an ultrasonic standing wave on the sorption behavior of proteins: Investigation of the role of acoustically induced non-spherical bubble oscillations

Keshmiri, A.; Keshavarzi, B.; Eftekhari, M.; Heitkam, S.; Eckert, K.

Hypothesis
Protein molecules adsorb on the air/liquid interface due to possessing a hydrophobic side. A full surface coverage is important in many processes such as in protein harvesting by foam fractionation. The adsorption of proteins in low concentration solutions is preceded by a relatively long time lag known as the induction period. This has been attributed to the formation of an adsorbed monolayer, which relies on the reorientation of the protein molecules. The reduction of the induction period can significantly facilitate the sorption process to reach full protein coverage. For this purpose acoustically induced non-spherical bubble oscillations can aid in the formation of the monolayer and enhance the sorption process.

Experiment
In this study, low frequency ultrasound was used to induce non-spherical oscillations on an air bubble attached to a capillary. Profile analysis tensiometry was deployed to examine the effect of these non-spherical oscillations on the sorption dynamics of different proteins.

Findings
We observed that during the initial stages of adsorption, when the bubble surface is almost empty, non-spherical oscillations occur, which were found to significantly expedite the adsorption process. However, during later stages of the adsorption process, despite the continued presence of several sonication phenomena such as the primary radiation force and acoustic streaming, no change in adsorption behavior of the proteins could be noted. The occurrence, duration, and intensity of the non-spherical bubble oscillations appeared to be the sole contributing factors for the change of the sorption dynamics of proteins.

Keywords: Sorption on bubble; Protein sorption; Surface tension; Ultrasound; Non-spherical bubble oscillations; Microstreaming; Tensiometry; Acoustic bubble

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38559


Data publication: Hybrid star phenomenology from the properties of the special point

Gärtlein, C.; Ivanytskyi, O.; Sagun, V.; Blaschke, D.

The columns of files EOS_TOV_etaV_etaD.TXT include central values of the baryonic chemical potential [MeV], pressure [MeV/fm^3], baryonic density [1/fm^3], radius [km] and mass [M_solar] of neutron stars modelled with hybrid quark-hadron equations of state constructed for the vector and diquark couplings etaV and etaD specified in the titles. The corresponding mass-radius diagrams are presented in Figs. 6-8 of the paper. The columns of the file etaV-etaD.TXT include diquark coupling and values of the vector coupling corresponding to the boundaries of the region providing the conditions of having the onset of deconfinement above the saturation density and stability of the quark branch of the mass-radius curve obtained as a solution of the TOV equation (see Fig. 7 of the paper).

Keywords: Quark matter in neutron stars; Quark-gluon plasma; Dense nuclear matter; High-mass pulsars; PSR J0952-0607; PSR J0740+6620; PSR J0030+0451; GW170817

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38558


Data publication: Thermodynamics of quark matter with multi-quark clusters

Blaschke, D.; Cierniak, M.; Ivanytskyi, O.; Röpke, G.

Results for phase shifts of pions as function of the pion energy at vanishing chemical potential for different temperatures and results for the densities and entropies of different particle species as a function of the temperature for different values of the scaled baryochemical potential mu/T=0, 1, 2, 3. Total pressure as a function of temperature for vanishing baryochemical potential.

Keywords: multi-quark clusters; Beth-Uhlenbeck approach; Mott dissociation; Polyakov-loop; quark matter thermodynamics

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38557


Combining Cisplatin with Different Radiation Qualities—Interpretation of Cytotoxic Effects In Vitro by Isobolographic Analysis

Runge, R.; Reissig, F.; Herzog, N.; Oehme, L.; Brogsitter, C.; Kotzerke, J.

Background: The combination of platinum-containing cytostatic drugs with different
radiation qualities has been studied for years. Despite their massive side effects, these drugs still
belong to the therapeutic portfolio in cancer treatment. To overcome the disadvantages of cisplatin,
our study investigated the cytotoxic effects of combining radionuclides with cisplatin. Methods:
FaDu cells were treated with cisplatin (concentration ≈ 2 μM) and additionally irradiated after
two hours with the alpha-emitter 223Ra, the beta-emitter 188Re as well as external X-rays using
dose ranges of 2–6 Gy. Cell survival was followed by colony formation assays and plotted against
cisplatin concentration and radiation dose. The results were interpreted by isobolograms. Results:
Isobolographic analyses revealed a supra-additive cytotoxic effect for the combination of cisplatin
and 223Ra. A sub-additive effect was observed for the combination of cisplatin and 188Re, whereas
a protective effect was found for the combination with X-rays. Conclusions: The combination of
cisplatin and 223Ra may have the potential to create a successfully working therapy scheme for various
therapy approaches, whereas the combination with 188Re as well as single-dose X-ray treatment
did not lead to a detectable radiosensitizing effect. Thus, the combination with alpha-emitters
might be advantageous and, therefore, should be followed in future studies when combined with
cytostatic drugs.

Keywords: cisplatin; radionuclides; alpha-emitter; combined treatment; isobolograms

Permalink: https://www.hzdr.de/publications/Publ-38556


Parametric magnon transduction to spin qubits

Bejarano, M.; Goncalves, F. J. T.; Hache, T.; Hollenbach, M.; Heins, C.; Hula, T.; Körber, L.; Heinze, J.; Berencen, Y.; Helm, M.; Faßbender, J.; Astakhov, G.; Schultheiß, H.

The integration of heterogeneous modular units for building large-scale quantum networks requires engineering mechanisms that allow a suitable transduction of quantum information. Magnon-based transducers are especially attractive due to their wide range of interactions and rich nonlinear dynamics, but most of the work to date has focused on linear magnon transduction in the traditional system composed of yttrium iron garnet and diamond, two materials with difficult integrability into wafer-scale quantum circuits. In this work, we present a different approach by utilizing wafer-compatible materials to engineer a hybrid transducer that exploits magnon nonlinearities in a magnetic microdisc to address quantum spin defects in silicon carbide. The resulting interaction scheme points to the unique transduction behavior that can be obtained when complementing quantum systems with nonlinear magnonics.

Keywords: quantum; magnon; nanotechnology; qubit; transduction; defects; spins

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38554


Uloga biofotonike u razvoju potenciometrijskih biosenzora i trodimenzionalnih mikrobioreaktora

Janićijević, Ž.

Kratko predavanje koje obuhvata moja istraživanja u domenu biosenzora i bioreaktora sa osvrtom na primenu fotonike u navedenim kontekstima. Uz diskusiju o samim temama istraživanja i njihovoj povezanosti sa fotonikom pridružena je i priča o krivudavom naučno-istraživačkom putu do trenutne pozicije.

Predavanje je održano na srpskom jeziku (engl. Serbian).

  • Lecture (others) (Online presentation)
    Dani Fotonike, 26.-27.12.2023, Belgrade, Serbia

Permalink: https://www.hzdr.de/publications/Publ-38553


A Multisensor Hyperspectral Benchmark Dataset For Unmixing of Intimate Mixtures

Koirala, B.; Rasti, B.; Bnoulkacem, Z.; de Lima Ribeiro, A.; Madriz Diaz, Y. C.; Herrmann, E.; Gestels, A.; de Kerf, T.; Lorenz, S.; Fuchs, M.; Janssens, K.; Steenackers, G.; Gloaguen, R.; Scheunders, P.

Optical hyperspectral cameras capture the spectral reflectance of materials. Since many materials behave as heterogeneous intimate mixtures with which each photon interacts differently, the relationship between spectral reflectance and material composition is very complex. Quantitative validation of spectral unmixing algorithms requires high-quality ground truth fractional abundance data, which are very difficult to obtain. In this work, we generated a comprehensive laboratory ground truth dataset of intimately mixed mineral powders. For this, five clay powders (Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide) were mixed homogeneously to prepare 325 samples of 60 binary, 150 ternary, 100 quaternary, and 15 quinary mixtures. Thirteen different hyperspectral sensors have been used to acquire the reflectance spectra of these mixtures in the visible, near, short, mid, and long-wavelength infrared regions (350-15385) nm. Overlaps in wavelength regions due to the operational ranges of each sensor and variations in acquisition conditions resulted in a large amount of spectral variability. Ground truth composition is given by construction, but to verify that the generated samples are sufficiently homogeneous, XRD and XRF elemental analysis is performed. We believe these data will be beneficial for validating advanced methods for nonlinear unmixing and material composition estimation, including studying spectral variability and training supervised unmixing approaches. The datasets can be downloaded from the following link: https://github.com/VisionlabHyperspectral/Multisensor_datasets.

Keywords: hyperspectral; intimate mixtures

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38552


An Extensive Multisensor Hyperspectral Benchmark Datasets of Intimate Mixtures of Mineral Powders

Koirala, B.; Rasti, B.; Bnoulkacem, Z.; de Lima Ribeiro, A.; Madriz Diaz, Y. C.; Herrmann, E.; Gestels, A.; de Kerf, T.; Janssens, K.; Steenackers, G.; Gloaguen, R.; Scheunders, P.

Since many materials behave as heterogeneous intimate mixtures with which each photon interacts differently, the relationship between spectral reflectance and material composition is very complex. Quantitative validation of spectral unmixing algorithms requires high-quality ground truth fractional abundance data, which are very difficult to obtain.In this work, we generated a comprehensive hyperspectral dataset of intimate mineral powder mixtures by homogeneously mixing five different clay powders (Kaolin, Roof clay, Red clay, mixed clay, and Calcium hydroxide). In total 325 samples were prepared. Among the 325 samples, 60 mixtures were binary, 150 were ternary, 100 were quaternary, and 15 were quinary. For each mixture (and pure clay powder), reflectance spectra are acquired by 13 different sensors, with a broad wavelength range between the visible and the long-wavelength infrared regions (i.e., between 350 nm and 15385 nm) and with a large variation in sensor types, platforms, and acquisition conditions. We will make this dataset public, to be used by the community for the validation of nonlinear unmixing methodologies (https://github.com/VisionlabUA/Multisensor_datasets)

  • Contribution to proceedings
    IGARSS 2023 - 2023 IEEE International Geoscience and Remote Sensing Symposium, 16.-21.07.2023, Pasadena, USA
    DOI: 10.1109/IGARSS52108.2023.10281467

Permalink: https://www.hzdr.de/publications/Publ-38550


Analyzing 3-phase Foams in Batch Flotation - A joint FWD-HIF Study

Marquardt, T.; Jähnigen, P.; Lappan, T.; Heitkam, S.; Eckert, K.; Hassan, A.; Pereira, L.; Rudolph, M.

Froth flotation, widely used in the processing and recycling of ores and raw materials, employs hydrophobic interactions between bubbles and particles to concentrate valuable materials in an overflowing froth phase. The flotation process, and therefore the quality of separation, is affected by the height of the 3-phase foam, called froth, and thus by the foamability. Within a joint European industry doctorate program between the Institute of Fluid Dynamics, HIF and TU Dresden, we have carried out a collaborative measurement campaign to collect data for modeling flotation subprocesses under varying hydrodynamic and reagent conditions using a laboratory scale flotation cell and a binary pyrite-quartz particle system. Froth phase measurements included the recording of the froth height through the transparent side wall of the flotation cell and imaging of the froth surface as well as foamability measurements of feed and tailing samples by means of dynamic foam analysis and measurement of the liquid fraction of the froth based on its electrical conductivity. Preliminary results show a significant change in froth properties during the flotation process from a particle-laden froth to finer bubbles containing fewer particles. Further data analysis is planned to investigate the influence of frother and collector concentrations as well as air flow rate and impeller tip speed on the foamability and froth height, impacting the recovery and grade of minerals. Such joint froth studies between the Institute of Fluid Dynamics and HIF belong to the sciences cases perspectively to be intensified by CeRI2, one of the HZDR research infrastructure projects.

  • Lecture (Conference)
    HZDR Science Conference, 15.-16.11.2023, Dresden, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38549


How can Raman spectroscopy support optical detection systems for plastic identification in complex recycling streams?

de Lima Ribeiro, A.; Fuchs, M.; Lorenz, S.; Röder, C.; Schüler, N.; Heitmann, J.; Gloaguen, R.

Binary sorting between ABS and PS polymers is a challenge for the recycling industry, particularly when black pigments are present. We propose the sequential application of a hyperspectral sensor in the short-wave infrared (HSI-SWIR) and a Raman sensor unit (532 nm excitation). HSI-SWIR created maps which allowed for initial spectral and spatial assessment of the material stream and Raman point measurements enabled specific identification of ABS (white and black) and PS. The operationalisation of this sensor network requires advanced solutions for fast data acquisition, processing and classification.

Keywords: polymer; hyperspectral imaging; electronic waste; ABS/PS

  • Open Access Logo Contribution to proceedings
    Sensor and Measurement Science International meeting, 08.-11.05.2023, Nürnberg, Deutschland
    DOI: 10.5162/SMSI2023/D3.3

Permalink: https://www.hzdr.de/publications/Publ-38548


How can agile sensing improve recycling stream characterisation and monitoring for e-waste? - news from the HELIOS lab

Fuchs, M.; Lorenz, S.; Madriz Diaz, Y. C.; Abend, T.; Shaik Fareedh, J.; de Lima Ribeiro, A.; Arbash, E.; Rasti, B.; Beyer, J.; Röder, C.; Schüler, N.; Dornich, K.; Heitmann, J.; Gloaguen, R.

Increasing volumes of electrical and electronic waste (e-waste) demand for innovative and efficient recycling solutions to keep materials in the process/recovery loop. The recovery percentage and quality of resulting recycling products depend fundamentally on the ability to accurately identify the constituents of the e-waste stream. Traditionally, recycling is based on sequential enrichment of target components and reduction of hazardous substances with random sampling from an assumed homogeneous mass. E-waste represents in this context a highly heterogeneous, complex waste composed of a variety of different compounds required to meet the high diversity of functional requirements. Tailored sensor-systems can achieve a successful extraction of several target materials such as precious metals or specific polymers, but reach their limits for many low concentrated, critical raw materials. Hazardous substances and additives (e.g. dark pigments in polymers, poisonous oxides) are difficult to remove from the stream and induce risks of down-cycling, quality loss and reduced acceptance of recycling products.

HELIOS lab is an agile solution for non-invasive sensing applied to complex recycling streams such as e-waste suited for conveyor belt operations. We employ hyperspectral imaging technology for the fast and spatially resolved acquisition of information associated with physical material properties. Multiple cameras allow for combining reflectance information from the visible to midwave-infrared wavelengths range to differentiate material classes. Fast data processing routines then allow for generating first order material maps. Such maps suffice for well defined, relatively homogeneous material streams but not for a precise and accurate sorting and process monitoring. For efficient e-waste recycling, further information is required to enhance the component identification, particularly for certain critical raw materials and complex compounds. We suggest additional validation cycles to refine the initial mapping. Several sensors traditionally used for bulk measurements deliver the solution for detailed point validation. Here, Raman spectroscopy, XRF and LIBS provide the needed complementary data for the identification of a wide range of critical raw materials and hazardous e-waste components. Additionally, our in-house developed laser-induced fluorescence (LiF) system contributes a scanning solution for rare-earth element mapping. However, those validation sensors are very sensitive to signal integration times, power and focus distances. We showcase two examples for a combination of Raman spectroscopy and LiF with hyperspectral imaging technology to extract meaningful information from typical e-waste streams such as printed circuit boards and electrolysers in a conveyor belt setting. We discuss the main challenges and give an outlook on additional development needs that we will address in our HELIOS lab in the frame of the EU funded projects RAMSES and inSPECtor (EIT RawMaterials), and the BMBF funded projects High-speed imaging, InfraDatRec, Digisort and H2Giga.

Permalink: https://www.hzdr.de/publications/Publ-38547


Potential of optical sensors for polymer type identification in e- waste recycling streams

de Lima Ribeiro, A.; Fuchs, M.; Röder, C.; Schüler, N.; Lorenz, S.; Sheng, Y. X.; Heitmann, J.; Dornich, K.; Gloaguen, R.

Plastics are major components of waste from electrical and electronic equipment (WEEE, or e- waste) accounting for up to 25% of annual e-waste production. The composition of such plastics varies greatly according to their original function in the electrical and electronic equipment, and may include additives such as dark pigments and brominated compounds. With WEEE becoming the fastest growing waste stream in recent years, the recycling of polymers became a keystone for waste management and closing material loops. Closing the loops in material life cycles requires that type-pure plastics are obtained at the end of the recycling chain. Accordingly, the identification of polymers prior to their sorting in recycling lines is a fundamental prerequisite.
Here, we explore how an innovative combination of optical sensors can aid the identification of plastics in the plastic recycling environment in order to increase recovery rates and quality of recyclates.
We have selected 23 different polymer samples, representative of the plastic types commonly found in e-waste. We investigated the sequential use of high-speed hyperspectral imaging (HSI) and Raman spectroscopic sensors for digitalization of the waste stream and identification of polymer composition. HSI-reflectance sensors in the short-wave infrared (HSI-SWIR, Specim AisaFenix, 970 - 2500 nm) domain acquired simultaneously spatial and spectral information, allowing for mapping and initial identification of certain transparent and light-coloured polymers (PE, PP, PET, and PC). Raman measurements, collected at specific points and with integration times < 2 seconds, allowed for specific identification of all polymer samples, including black plastics. The use of both sensor technologies on conveyor belts has the potential to fully characterise the WEEE plastics stream, generating identification signals serving as input for sorting machines or simulation models. The combination of latest high-speed sensors and data processing opens many further fields of material stream characterisation and monitoring, which come with high data acquisition rates and volumes.
Consequently, a smart selection of sensors along with a tailored and learning data processing will

Keywords: E-waste; WEEE; recycling; sensors; polymers

Permalink: https://www.hzdr.de/publications/Publ-38546


ParticleSeg3D: A scalable out-of-the-box deep learning segmentation solution for individual particle characterization from micro CT images in mineral processing and recycling

Gotkowski, K.; Gupta, S.; Da Assuncao Godinho, J. R.; Tochtrop, C.; Maier-Hein, K. H.; Isensee, F.

Minerals, metals, and plastics are indispensable for a modern society. Yet, their limited supply necessitates optimized extraction and recycling processes, which must be meticulously adapted to the material properties. Current imaging approaches perform material analysis on crushed particles imaged with computed tomography (CT) using segmentation and mass characterization. However, their inability to reliably separate touching particles and need to annotate and retrain on new images, leaves untapped potential. By contrast, particle-level characterization unlocks better understanding of particle properties such as mass, appearance and structure. Here, we propose ParticleSeg3D, an instance segmentation method for particle-level characterization with strongly varying properties from CT images. Our approach is based on the powerful nnU-Net, introduces a particle size normalization, employs a border-core representation, and is trained with a diverse dataset. We demonstrate that ParticleSeg3D can be applied out-of-the-box to a large variety of materials without retraining, including materials and properties not present during training.

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38544


Strong Exciton-Phonon Coupling as a Fingerprint of Magnetic Ordering in van der Waals Layered CrSBr

Lin, K.; Sun, X.; Dirnberger, F.; Li, Y.; Qu, J.; Wen, P.; Sofer, Z.; Söll, A.; Winnerl, S.; Helm, M.; Zhou, S.; Dan, Y.; Prucnal, S.

The layered, air-stable van der Waals antiferromagnetic compound CrSBr exhibits pronounced coupling between its optical, electronic, and magnetic properties. As an example, exciton dynamics can be significantly influenced by lattice vibrations through exciton-phonon coupling. Using low-temperature photoluminescence spectroscopy, we demonstrate the effective coupling between excitons and phonons in nanometer-thick CrSBr. By careful analysis, we identify that the satellite peaks predominantly arise from the interaction between the exciton and an optical phonon with a frequency of 118 cm-1 (~14.6 meV) due to the out-of-plane vibration of Br atoms. Power-dependent and temperature-dependent photoluminescence measurements support exciton-phonon coupling and indicate a coupling between magnetic and optical properties, suggesting the possibility of carrier localization in the material. The presence of strong coupling between the exciton and the lattice may have important implications for the design of light-matter interactions in magnetic semiconductors and provide insights into the exciton dynamics in CrSBr. This highlights the potential for exploiting exciton-phonon coupling to control the optical properties of layered antiferromagnetic materials.

Keywords: CrSBr; antiferromagnetic semiconductor; van der Waals materials; exciton-phonon coupling; exciton-photon coupling

Involved research facilities

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38541


Data publication: Electron-phonon coupling in transition metals beyond Wang's approximation

Akhmetov, F.; Milov, I.; Makhotkin, I. A.; Ackermann, M.; Vorberger, J.

All input files and scripts to setup calculations in abinit. Also all output files that were used to generate the figures and tables.

Keywords: plasma; warm dense matter; laser matter interaction; relaxation; DFT; energy transfer; Eliashberg; linear response; Boltzmann

Involved research facilities

  • Data Center

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38537


Data publication: An LSC approach for tritium determination in gaseous mixtures optimized with respect to handling, reaction parameters and miniaturization towards microfluidic analysis

Becker, A.; Lippold, H.; Bäcker, J. P.; Belder, D.; Fischer, C.

The data consists of LSC measurements of HTO for different sample volumes as well as HTO and scinitllation cocktail concentrations prepared using a microfluidic chip.

Keywords: tritium; hydrogen isotopes; microfluidics; gas analysis; liquid scintillation counting

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38536


Electron-phonon coupling in transition metals beyond Wang’s approximation

Akhmetov, F.; Milov, I.; Makhotkin, I. A.; Ackermann, M.; Vorberger, J.

The electron-phonon coupling is the primary mechanism responsible for material relaxation after ultrafast laser irradiation. However, it remains an elusive variable that is extremely challenging to extract experimentally, especially at high electron temperatures. Various previous theoretical approaches to determine electron-phonon coupling demonstrated large degree of inconsistency. In this paper, we present a first-principles framework for simulating the electron-phonon coupling parameter based on the electron-phonon spectral function, going beyond the approximation introduced by Wang et al. [Phys. Rev. B 50, 8016 (1994)]. Our simulations provide electron-temperature-dependent electron-phonon coupling values for transition metals Ru, Pd, and Au. Our findings reveal significant differences between the values obtained from the exact and approximated spectral functions, thus highlighting the limitations of Wang’s approximation at elevated electron temperatures.

Keywords: plasma; warm dense matter; laser matter interaction; relaxation; DFT; energy transfer; Eliashberg; linear response; Boltzmann

Involved research facilities

  • Data Center

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38532


Ore mineralogy and metal deportment of Fe-Ni-Co laterite deposits from Sebuku Island, SE Kalimantan, Indonesia

Giorno, M. A.; Kontonikas-Charos, A.; Ernowo, E.; Krisnanto, Y.; Frenzel, M.

Indonesian laterite deposits are a major source of Ni and Co. Here, we present new geological data on the Sebuku laterites (SE Kalimantan, Indonesia), with a resource of ~390 Mt at 42.5 wt.% Fe, 0.9 wt.% Ni, and 0.15 wt.% Co. The deposits are mostly limonitic, oxide-dominated Fe-Ni-Co-rich horizons, which formed by weathering of Jurassic-Cretaceous ophiolitic units. Although the Fe ore has been mined since 2006, little mineralogical and geochemical data are available, which would allow optimizing beneficiation and recovery of Ni and Co.

Typical laterite profiles at Sebuku consist of: 1) weathered bedrock composed of serpentinized dunites and harzburgites overlain by 2) a 0.2-7 m-thick saprolite zone, 3) a 2-8.5 m-thick yellow limonite zone, and 4) a 1-3.5 m-thick red-limonite zone.

Preliminary XRF, XRD, and mineral liberation analysis (MLA) data show a decrease in Mg and Si and an increase in Fe moving upwards through the laterite profile, corresponding to a transition from silicate- to oxide-rich mineralogy. Oxides and (oxy)-hydroxides comprise goethite, maghemite, hematite, magnetite, chromium spinel, gibbsite/bayerite, and various Mn-minerals, whereas silicates consist of serpentine, chlorite, talc, quartz, pyroxene, olivine, and clay minerals. Ni is hosted by various minerals, which include goethite, Mn-oxides, serpentine, and clays, whereas Co is mainly hosted by Mn-oxides.

Mineral chemical analyses (EPMA) are planned to further understand critical metal variability and distribution within the host minerals and throughout the deposits. Our ultimate goal is to characterize and quantify the distribution of Ni and Co in order to develop more efficient beneficiation processes.

  • Contribution to proceedings
    GeoBerlin 2023 - Geosciences Beyond Boundaries - Research, Society, Future, 03.-07.09.2023, Berlin, Germany
    DOI: 10.48380/1z7q-mk41

Permalink: https://www.hzdr.de/publications/Publ-38528


On-water surface synthesis of electronically coupled 2D polyimide-MoS2 van der Waals heterostructure

Prasoon, A.; Yang, H.; Hambsch, M.; Nguyen, N. N.; Chung, S.; Muller, A.; Wang, Z.; Lan, T.; Fontaine, P.; Kühne, T. D.-S.; Cho, K.; Nia, A. S.; Mannsfeld, S. C. B.; Dong, R.; Feng, X.

The water surface provides a highly effective platform for the synthesis of two-dimensional polymers (2DP). In this study, we present an efficient on-water surface synthesis of crystalline monolayer 2D polyimide (2DPI) through the imidization reaction between tetra (4-aminophenyl) porphyrin (M1) and perylenetracarboxylic dianhydride (M2), resulting in excellent stability and coverage over a large area (tens of cm2). We further fabricate innovative organic-inorganic hybrid van der Waals heterostructures (vdWHs) by combining with exfoliated few-layer molybdenum sulfide (MoS2). High-resolution transmission electron microscopy (HRTEM) reveals face-to-face stacking between MoS2 and 2DPI within the vdWH. This stacking configuration facilitates remarkable charge transfer and noticeable n-type doping effects from monolayer 2DPI to MoS2, as corroborated by Raman spectroscopy, photoluminescence measurements, and field-effect transistor (FET) characterizations. Notably, the 2DPI-MoS2 vdWH exhibits an impressive electron mobility of 50 cm2/V·s, signifying a substantial improvement over pristine MoS2 (8 cm2/V·s). This study unveils the immense potential of integrating 2D polymers to enhance semiconductor device functionality through tailored vdWHs, thereby opening up exciting new avenues for exploring unique interfacial physical phenomena.

Keywords: On-water surface synthesis; MoS2; van der Waals heterostructure

Permalink: https://www.hzdr.de/publications/Publ-38527


Hydrogen addition in methane-oxygen laminar inverse diffusion flames: A study focused on free radical chemiluminescence and soot formation

Runmin, W.; Xudong, S.; Juntao, W.; Yonghui, B.; Jiaofei, W.; Peng, L.; Tianbiao, H.; Parvez, A. M.; Guangsuo, Y.

This study investigates the impact of H2 addition on soot formation in inverse diffusion flame (IDF) and explores the underlying mechanism of flame structure on soot formation. Experimental measurements and simulation kinetic calculations were performed to explore the influence of free radical (OH*/CH*/C2*/CO2*) chemiluminescence on soot formation mechanism. The investigation ultimately determines the relationship between free radical chemiluminescence and soot formation. The findings reveal that similar to the simulation results, the peak soot volume fraction (SVF) is reduced by approximately 60 % when the hydrogenation increases to 40 %, and the initial soot production position moves downstream of the flame. The free-radical chemiluminescence distribution is mainly concentrated at the burner exit, where the increase in hydrogen concentration leads to a decrease in CH* and C2* and an increase in OH* content in the flame. The blue region on the fuel side is consistent with the peak CH* and C2* emission region. In the soot formation, the chemiluminescence signal of free radicals is suppressed, indicating that soot formation and free radical chemiluminescence are antithetical. The results of the component yields indicate that soot formation and chemiluminescence are fueled by gas phase components (CH3, C2H3, C2H2, etc.) and there are generated in opposite pathways, which supports the above statement. Furthermore, the increase of hydrogen content inhibits the production of C2H and CH2, resulting in the decrease of C2*, CH* and CO2* radical chemiluminescence by 77.0 %, 75.1 % and 81.2 %, respectively. The decrease of soot concentration is primarily due to the increase of H2, which hinders the formation of C3H3 and C4H5-2.

Keywords: H2 addition; Chemiluminescence; Soot; Inverse diffusion flame

Permalink: https://www.hzdr.de/publications/Publ-38526


Impedance Cytometry as a Tool for Prognostic Analysis in Prostate Cancer Treated with Radiotherapy

Markl, A. M.; Sandoval Bojorquez, D. I.; Makarov, D.; Baraban, L.; Dubrovska, A.

Introduction:

Metastatic prostate cancer (PCa) is challenging to treat due to a limited understanding of the mechanisms driving metastasis development and the absence of reliable prognostic markers . Liquid biopsy analysis is a clinically approved minimal blood test based on the enumeration of circulating tumor cells (CTC) and used to assess early patient prognosis and response to the treatment, including radiotherapy. Due to the high CTC heterogeneity and plasticity, the currently approved tests need further improvement in terms of accuracy and reliability . Recent studies suggest that the electro-physical properties of cancer cells, such as conductivity (σ) and permittivity (ε), may be utilized as potential prognostic markers. Despite the high clinical demand, a method for distinguishing primary tumor and metastatic PCa cells based on their electrical properties has yet to be reported.
In this study, we will employ nano- and microfabrication techniques to develop an impedance cytometry approach in conjunction with various biological models to train our system. Thanks to the collaboration between biological and engineering research groups, we will have the opportunity to test advanced biological models, including cell culture (in vitro), synergetic mouse models, and patient samples. The increased complexity of these models has the potential to significantly improve the training process of machine learning data analysis.
Materials and methods:
To create the electronic sensing structures, we are utilizing both electron beam lithography (EBL) and ultraviolet (UV) lithography. The interdigitated sensing structures are formed through metal deposition. Additionally, we employ soft lithography to imprint cytometrical microchannels into polydimethylsiloxane (PDMS).
Results:
We are currently developing a detection system that will be used to assess the electro-physical properties of primary tumors, metastases, and CTCs.
Outlook:
In the future, this impedance cytometry system may be used to develop reliable prognostic tests based on the detection and enumeration of CTCs with metastatic properties in patients’ samples. Additionally, analyzing circulating immune cell populations during radiotherapy may help characterize the immune status of patients and predict tumor immune evasion.
Conclusions:
The development of a label-free, sensitive, and reliable non-invasive diagnostic test based on the electric properties of tumor cells is expected to improve the sensitivity and reproducibility of traditional liquid biopsy-based diagnostic approaches and make them more time and labor-efficient.

Involved research facilities

  • OncoRay
  • Poster
    NanoBio&Med 2023, 21.-23.11.2023, Barcelona, Spanien

Permalink: https://www.hzdr.de/publications/Publ-38525


Effect of annealing temperature on the structure and optical properties of ZnO thin films

Nimitha, K. V.; Maya, P. N.; Mukherjee, S.; Liedke, M. O.; Butterling, M.; Elsherif, A. G. A.; Hirschmann, E.; Wagner, A.; Benoy, M. D.

The effect of annealing temperature on the microstructure, defects and optical properties of ZnO thin films are investigated using sol–gel based spin coating method for a range of annealing temperatures from 200 °C to 500 °C. The correlation among the microstructure, defects, impurity content and the optical band gap of films of thickness about 10–12 nm is elucidated. The particle size increases and the optical band gap reduces with the annealing temperature. At 200 ∘C, amorphous films were formed with particle size less than 10 nm with an optical band gap of about 3.41 eV. As the temperature increases the grain size increases and the defect, impurity content as well as the optical band gap reduces. This could be due to the reduction in the lattice strain. For an average grain size of about 35 nm and above, the band gap asymptotically approaches the theoretical value of ZnO (3.37 eV). The photoluminescence (PL) spectra show a systematic red-shift in the excitonic levels corresponding to the variation in the optical band-gap. The defect emission from Zn-vacancies is observed in the PL spectra and are further supported by the positron annihilation measurements.

Keywords: film growth; band gap; refractive index; refractive index; positron annihilation spectroscopy; exciton emission

Involved research facilities

Related publications

Downloads

  • Secondary publication expected from 21.12.2024

Permalink: https://www.hzdr.de/publications/Publ-38524


FineFuture: Wird die Zukunft wirklich fein? Europäisches H2020-Projekt FineFuture erfolgreich abgeschlossen.

Dirlich, S.

Das europäische H2020-Projekt FineFuture mit einem Konsortium von 16 Partnern aus ganz Europa wurde erfolgreich abgeschlossen. Es konnten große Fortschritte in der Flotationsforschung erzielt werden, die zum einen das grundlegende Verständnis der zugrundeliegenden Prozesse betreffen, zum anderen die Umsetzung dieser Erkenntnisse in Anlagen im Pilot- und sogar Industriemaßstab.

Keywords: flotation; ultrafine particles; mineral processing; froth flotation; industrial scale; pilot scale; critical raw materials; crm

  • Open Access Logo Acamonta - Zeitschrift für Freunde und Förderer der Technischen Universität Bergakademie Freiberg 30(2023), 20-22
    ISSN: 2193-309X

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38523


Bubble dynamics and H2 bubble motion reversals during water electrolysis

Bashkatov, A.; Babich, A.; Yang, X.; Mutschke, G.; Eckert, K.

The dynamics of hydrogen bubbles produced by water electrolysis in an acidic electrolyte is studied using electrochemical and optical methods. A defined cyclic modulation of the electric potential is applied at a microelectrode to produce pairs of interacting H2 bubbles in a controlled manner. Three scenarios of interactions are identified and studied systematically. The most prominent one consists of a sudden reversal in the motion of the first detached bubble, its return to the electrode, and finally its coalescence with the second bubble. Attested by Toepler’s schlieren technique, an explanation of contactless motion reversal is provided by the competition between buoyancy and thermocapillary effects.

Keywords: hydrogen; bubbles; multiphase flow; water electrolysis

  • Invited lecture (Conferences)
    Bubbles & Drops 2023, 12.-16.06.2023, Polen, Lublin

Permalink: https://www.hzdr.de/publications/Publ-38521


Turbulent Multiphase Jets - a contribution to honor Prof. Graeme Jameson

Kamble, V. V.; Rzehak, R.; Zürner, T.; Eckert, K.

Turbulent multiphase jets appear in machines used for enhanced flotation processes like the Concorde Cell and the REFLUX Flotation Cell. Likewise, flow structures generated in conventional mechanically stirred rotor-stator cells bear strong resemblance to jets. In contrast to their single-phase counterparts however, they have not been extensively studied yet. In the invited talk we present experimental and numerical methods that are available for this purpose, specifically shadowgraphy and particle image velocimetry on the experimental side and the Eulerian multi-fluid framework for multiphase CFD simulations. The corresponding numerical approach pursued at HZDR is presented. First preliminary results of both bubbly and particulate two-phase jets as well a three-phase jets are presented.

Keywords: multiphase flow; turbulence; flotation; CFD; Concorde-like cell

Involved research facilities

  • Data Center
  • Invited lecture (Conferences)
    INTERNATIONAL FLOTATION SYMPOSIUM Celebrating Science and Engineering Innovation in honor Prof. Graeme Jameson, 10.-14.07.2023, Newcastle, Austalien

Permalink: https://www.hzdr.de/publications/Publ-38520


New insights on the formation of the Jingchong Cu-Co-Pb-Zn deposit, South China: Evidence from sphalerite mineralogy and muscovite 40Ar-39Ar dating

Peng, E.; Kolb, J.; Walter, B. F.; Frenzel, M.; Patten, C. G. C.; Xu, D.; Wang, Y.; Gan, J.; Beranoaguirre, A.; Wang, Z.

The northeastern Hunan Province hosts numerous hydrothermal Pb-Zn(-Cu-Co) polymetallic deposits. As a representative example, the Jingchong Cu-Co-Pb-Zn deposit is characterized by the lower Cu-Co and upper Pb-Zn mineralization, whereas little is known about Pb-Zn mineralization. In this study, three generations of sphalerite were identified based on their textural and geochemical differences. The Sph-I exhibits the oscillatory zoning that consists of reddish-brown Sph-Ia (poor in chalcopyrite inclusion) alternating with dark Sph-Ib with zoned chalcopyrite inclusion. Sph-II is composed of honey-brown Sph-IIa (abundant chalcopyrite droplets) and white clean Sph-IIb (rare chalcopyrite inclusion). The black Sph-III is characterized by nano- to submicron-sized chalcopyrite inclusions with typical “dusting” or “watermelon” texture and crosscuts all other sphalerite generations in veinlets. The electron microprobe and laser ablation inductively coupled plasma mass spectrometry show that Sph-I has higher Fe and Mn contents, but lower Cd, Cu and Ag contents than Sph-II and Sph-III. Sphalerite geothermometry yields temperatures of 334–346 (±58)°C for Sph-I, 254–289 (±60)°C for Sph-II and 286 (±55) °C for Sph-III. The sulfur fugacity ranges from logfS2 values of −9.03 to −8.26 for Sph-I to −11.77 to −10.63 for Sph-II and −10.82 for Sph-III. The combined textural features and chemical compositions indicate that the self-organized mechanism forms Sph-I, and that the coupled dissolution and precipitation reactions triggered by the influx of Cu-elevated fluids are responsible for the formation of Sph-II and Sph-III. The associated pyrite and pyrrhotite inclusions in sphalerite are produced by the exsolution mechanism, while chalcopyrite inclusions are formed by co-precipitation due to local supersaturation at the interface of sphalerite with fluid. The 40Ar-39Ar dating of muscovite in the Jingchong deposit yields a mineralizing age of ca. 121.1 ± 2 Ma, consistent with the ca. 130–120 Ma Pb-Zn mineralizing events in the northeastern Hunan Province. The sulfur isotopic values (−3.0 to +3.5‰) of the Pb-Zn ores are similar to that of Cu-Co ores, indicating a magmatic sulfur origin. Together with the trace element affinity of sphalerite with magmatic-hydrothermal origin, it was proposed that the Jingchong Pb-Zn and Cu-Co mineralization were formed in the same magmatic-hydrothermal system. The placement of Pb-Zn orebodies at the upward zoning of Cu-Co orebodies could be attributed to the higher solubilities of Pb and Zn chloride complexes in hydrothermal fluids, relative to Cu chloride complex.

Keywords: Sphalerite; 40Ar-39Ar dating; Jingchong polymetallic deposit; Jiangnan Orogen

Permalink: https://www.hzdr.de/publications/Publ-38518


Uncertainty and value: Optimising geometallurgical performance along the mining value chain

Ortiz, J. M.; Avalos, S.; Riquelme, A. I.; Leuangthong, O.; Madani, N.; Frenzel, M.

To maximise the value of a mining operation and minimise its environmental and social impacts, all processes - from the ore deposit to the final product and waste streams - should be optimised together. However, mining and metallurgical processes are inherently variable and uncertain due to the natural heterogeneity of ore deposits and the limited information and incomplete models available on ore behaviour throughout the process chain. Propagating these effects to geometallurgical models is important because they are used to make decisions with potentially large environmental and economic impacts. In this paper, we describe the need for geometallurgical optimisation routines to account for the effects of uncertainties, and the tools needed to manage them, by summarising the routines that already exist and those that are still missing.

Keywords: geometallurgy; raw materials value chain; stochastic modelling; optimisation; uncertainty

Permalink: https://www.hzdr.de/publications/Publ-38516


Making sense of mineral trace-element data - How to avoid common pitfalls in statistical analysis and interpretation

Frenzel, M.

Recent years have seen a sharp increase in the generation and use of mineral trace-element data in geological research. This is largely due to the advent of rapid and affordable laser-ablation inductively coupled plasma mass-spectrometry (LA-ICP-MS). However, while much new data is being generated and published, relatively little work has been done to develop appropriate methods for its statistical analysis and interpretation, and indeed, experimental design. In fact, several characteristic features of the data require careful consideration during evaluation and interpretation to avoid biased results. In particular, the commonly hierarchical structure of mineral trace-element data and its compositional nature must be taken into account to generate meaningful and robust results. Unfortunately, these features are not appropriately considered in most current studies. This review provides a general overview of the special features of mineral trace-element data and their consequences for statistical analysis and interpretation, as well as study design. Specifically, it highlights the need for 1) the use of log- or log-ratio-transformations for statistical analysis, 2) careful preparation of the raw data prior to analysis, including an appropriate treatment of missing values, and 3) the application of statistical methods suited to hierarchical data structures. These points, as well as the consequences of neglecting them, are illustrated with relevant examples from ore geology. However, the general principles described in this review also apply to mineral trace-element datasets collected in other fields of the geosciences, as well as other fields dealing with compositional data.

Keywords: Trace-element signatures; Mineral chemistry; Mineral compositions; LA-ICP-MS; Microanalytical data; Compositional data

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38515


Deformation Mechanisms, Microstructures, and Seismic Anisotropy of Wadsleyite in the Earth's Transition Zone

Ledoux, E. E.; Saki, M.; Gay, J. P.; Krug, M.; Castelnau, O.; Zhou, W.-Y.; Zhang, J. S.; Chantel, J.; Hilairet, N.; Bykov, M.; Bykova, E.; Aprilis, G.; Svitlyk, V.; Garbarino, G.; Sanchez-Valle, C.; Thomas, C.; Speziale, S.; Merkel, S.

Wadsleyite is the dominant mineral of the upper portion of the Earth's mantle transition zone (MTZ). As such, understanding plastic deformation of wadsleyite is relevant for the interpretation of observations of seismic signals from this region in terms of mantle flow. Despite its relevance, however, the deformation mechanisms of wadsleyite and their effects on microstructures and anisotropy are still poorly understood. Here, we present the results of new deformation experiments on polycrystalline wadsleyite at temperatures of 1400–1770 K and pressures between 12.3 and 20.3 GPa in the laser-heated diamond anvil cell. We rely on multigrain X-ray crystallography to follow the evolution of individual grain orientations and extract lattice preferred orientations at the sample scale at different steps of the experiments. A comparison of experimental results of our work and the literature with polycrystal plasticity simulations, indicates that 〈111〉{101} is the most active slip system of dislocations in wadsleyite at all investigated conditions. Secondary slip systems such as 001](010), [100, and [100]{0kl}, however, play a critical role in the resulting microstructures and their activity depends on both temperature and water content, from which we extract an updated deformation map of wadsleyite at MTZ conditions. Lastly, we propose several seismic anisotropy models of the upper part of the MTZ, depending on temperature, geophysical context, and levels of hydration that will be useful for the interpretation of seismic signals from the MTZ in terms of mantle flow and water content.

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38514


In-situ study of microstructures induced by the olivine to wadsleyite transformation at conditions of the 410 km depth discontinuity

Ledoux, E.; Krug, M.; Gay, J.; Chantel, J.; Hilairet, N.; Bykov, M.; Bykova, E.; Aprilis, G.; Svitlyk, V.; Garbarino, G.; Guignot, N.; Sanchez-Valle, C.; Speziale, S.; Merkel, S.

The olivine-wadsleyite transformation is believed to occur at depths of about 410 km in the Earth, producing a major seismic discontinuity in this region of the Earth’s mantle. The mechanism of this phase transition controls the microstructures of the newly nucleated wadsleyite, the major phase of the upper part of the mantle transition zone, and thus impacts seismic observations in the region. Here, we study the microstructures produced by the olivine-wadsleyite transformation using in situ laboratory experiments at pressures and temperatures relevant for the mantle transition zone. We transform pure olivine samples in laser-heated diamond-anvil cells at pressures ranging from 12.3 to 20.2 GPa and temperatures of 1400–1730 K. At different steps of the transformation we measure the orientation and size distribution of individual sample grains using multigrain crystallography at synchrotron radiation sources. We find that the olivine to wadsleyite transformation is incoherent at the conditions of the mantle transition zone, and is probably dominated by nucleation of wadsleyite at grain boundaries of the parent olivine. Thus, we expect that seismic anisotropy near 410 km would drop significantly due to the randomized lattice preferred orientation of newly nucleated wadsleyite induced by the incoherent transformation.

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38513


Masking Hyperspectral Imaging Data with Pretrained Models

Arbash, E.; de Lima Ribeiro, A.; Thiele, S. T.; Gnann, N.; Rasti, B.; Fuchs, M.; Ghamisi, P.; Gloaguen, R.

The presence of undesired background areas associated with potential noise and unknown spectral characteristics degrades the performance of hyperspectral data processing. Masking out unwanted regions is key to addressing this issue. Processing only regions of interest yields notable improvements in terms of computational costs, required memory, and overall performance. The proposed processing pipeline encompasses two fundamental parts: regions of interest mask generation, followed by the application of hyperspectral data processing techniques solely on the newly masked hyperspectral cube. The novelty of our work lies in the methodology adopted for the preliminary image segmentation. We employ the Segment Anything Model (SAM) to extract all objects within the dataset, and subsequently refine the segments with a zero-shot Grounding Dino object detector, followed by intersection and exclusion filtering steps, without the need for fine-tuning or retraining. To illustrate the efficacy of the masking procedure, the proposed method is deployed on three challenging applications scenarios that demand accurate masking; shredded plastics characterization, drill core scanning, and litter monitoring. The numerical evaluation of the proposed masking method on the three applications is provided along with the used hyperparameters. The scripts for the method will be available at this https URL.

Keywords: Hyperspectral Imaging; Classification; Masking; SAM; Grounding Dino

  • Open Access Logo Contribution to proceedings
    Workshop on Hyperspectral Image and Signal Processing, 31.10.-02.11.2023, Athens, Greece
    DOI: 10.48550/arXiv.2311.03053

Permalink: https://www.hzdr.de/publications/Publ-38512


Hydrophobicity-based Grading of Industrial Composite Insulators Images using Cross Attention Vision Transformer with Knowledge Distillation

Das, S.; Chatterjee, S.; Basu, M.

The hydrophobic property of composite insulators is a crucial attribute that prevents the accumulation of significant water content on the surface and ensures smooth operation and prevention of power line surges. However, since the weathering effect gradually reduces the hydrophobicity, periodic monitoring is necessary to ensure the smooth operation of the powerline. Efficient machine learning-based analysis of the composite insulator (CI) images collected by the spray method can potentially achieve very high efficacy. However, inconsistency in the shape and size of droplets, the intricate pattern of the droplets, the lack of color variation of the images, etc. pose a challenge to the prevalent computer vision techniques for categorizing the CIs. This treatise explored a novel, efficient deep learning paradigm, termed cross attention vision transformer (CA-ViT) for grading the CI images. The CA-ViT uses both small and large patches to blend spatial features corresponding to a different scale. The network uses a token fusion module to effectively combine the tokens obtained from small and large patches and understand the visual pattern, and characterize droplets of different shapes and sizes by exchanging cross-attentions, which demonstrates its ability to precisely detect small and large droplets, and accurately classify the droplet images. Further, the work also introduces a knowledge distillation strategy to reduce the computational run time of the model. Exhaustive experimental results have confirmed that our proposed work surpasses state-of-the-art methods.

Keywords: Hydrophobicity

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38506


Characterization of organic glass scintillator bars and their potential for a hybrid neutron/gamma ray imaging system for proton radiotherapy range verification

Turko, J. A. B.; Junghans, A.; Meric, I.; Müller, S.; Pausch, G.; Ratliff, H. N.; Römer, K.; Schellhammer, S.; Setterdahl, S. M.; Urlass, S.; Wagner, A.; Kögler, T.

For accurate and simultaneous imaging of fast neutrons (FNs) and prompt gamma rays (PGs) produced during proton therapy, the selection of a highly performant detector material is crucial. In this work, a promising candidate material known as organic glass scintillator (OGS) is characterized for this task. To this end, a precisely-timed source of neutrons and Bremsstrahlung radiation produced by the n ELBE facility was used to study the light output and neutron/gamma ray pulse shape discrimination (PSD) properties of a 1 × 1 × 20 cm 3 OGS bar with double-sided readout. Furthermore, the energy, timing, and depth-of-interaction (DOI) resolutions of 1 × 1 × 10 cm 3 and 1 × 1 × 20 cm 3 OGS and EJ-200 bars were characterized with radioactive sources. For electron-equivalent energies above 0.5 MeVee, OGS was found to have excellent PSD capabilities (figure-of-merit above 1.27), energy resolution (below 12%), coincident time resolution (below 500 ps), and DOI resolution (below 10 mm). This work establishes the data analysis methods required for hybrid FN/PG imaging using OGS, and demonstrates the materials' excellent performance for this application.

Keywords: Gamma detectors; Instrumentation for hadron therapy; Neutron detectors; Scintillators and scintillating fibres and light guides

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38505


Adhesion evaluation and interface characterization of 3D printed concrete for automatic repair

Yaxin, T.; Yi, Z.; Xiaoyun, W.; Da Assuncao Godinho, J. R.; Geert, D. S.; Kim, V. T.

3D concrete printing can be used for automatic repair, aiming at increasing efficiency and reducing the use of
manpower, as compared to conventional manual repair. Ensuring strong adhesion of the 3D printed materials
and characterizing the interface is crucial for the success of this approach. To this end, we first evaluated the
adhesion performance of 3D printed concrete based on a low-carbon binder, i.e., calcium sulfoaluminate (CSA)
cement. CSA cement pastes with different re-dispersible polymer powder substitution rates were used as coating
before 3D printing. We used two approaches, X-ray computed tomography (CT) and scanning electron micro-
scopy (SEM), to characterize the interface region. Results indicate that the yield stress of the 3D printing material
and the coating material plays an important role in the adhesion in both the fresh and hardened state. Moreover,
the limited adhesion at the overlay interface can be due to the limited contact at the centimeter and micro scale,
as reflected by CT and SEM, respectively. Applying a coating can fill the air voids at the interface, while the
placement of a coating may not improve the bond strength and can even have a negative impact due to the
limited liquid medium at the interface.

Keywords: Adhesion; 3D concrete printing; Automatic repair; nterface characterization

Permalink: https://www.hzdr.de/publications/Publ-38503


Applying particle-based separation modelling on 3D particle data to better quantify the influence of particle size and shape in the recovery of valuable elements

Guimaraes Da Silva Tochtrop, C.

After the successful application of 2D particle characterisation in the raw materials sector, the transition to 3D particle characterisation methods holds the potential of further improving the efficiency of the sector. The main reason to characterise particles in 3D is to obtain reliable information about their shape and size. Yet, given the complexity of particles in the raw materials field, particle composition should be quantified in the same detail offered by 2D-based techniques. This aspect has only recently started to become a reality for 3D X-ray computed tomography measurements, given innovations dedicated to the raw materials sector. Currently, Xray computed tomography analysis offers the potential to characterise particle microstructures in 3D – essential information for a better understanding of mineral separation processes. Hence, it has a considerable impact on improving the efficiency of the mining industry and potentially reducing technical as well as environmental risks. In this study, the flotation of a sulphide-rich ore is investigated with the goal of quantifying, for individual particles, the relation between their microstructural properties, their behaviour in the process, and the flotation cell hydrodynamic conditions. A combination of 2D mineral liberation analysis and 3D X-ray computed tomography is used for respectively characterising fine and coarse particles. This particle data is then applied to model the process behaviour of individual particles in the flotation experiments. Factors such as particle size, shape, liberation, and association are taken into account. Given the more detailed description of particle geometric properties provided by x-ray computed tomography, a more precise
evaluation of the influence of particle shape in the flotation process, both in the recovery of ore minerals (mostly via true flotation) and of gangue minerals (mostly via entrainment). The research findings out that higher turbulence in the cell results in better recovery of fine particles, whereas the recovery efficiency of coarse particles is negatively impacted by higher energy dissipation within the cell. The methodology applied here, both for characterising individual particles in 3D and for modelling mineral separation processes at the level of single particles, is also applicable to other ores and mineral separation units.

  • Master thesis
    TU Bergakademie Freiberg, Faculty of Geosciences, Geotechnics and Mining, 2023
    Mentor: Carsten Drebenstedt, Nils Hoth, Lucas Pereira

Permalink: https://www.hzdr.de/publications/Publ-38501


Adaptable Research and Data Management Platform for High Data-Rate Experiments

Knodel, O.; Voigt, M.; Pape, D.; Lokamani, M.; Kelling, J.; Müller, S.; Gruber, T.; Juckeland, G.

At the High-Field High-Repetition-Rate Terahertz facility (TELBE) [1] at the Helmholtz-Zentrum Dresden-Rossendorf, ultrafast terahertz-induced dynamics can be probed in various states of matter with highest precision. The TELBE source is available for external users who are not familiar with the experiments's data management pipelines. This is especially a challenge as the measurements at TELBE are data intensive, producing as much as 20GB per experiment over few minutes.

In this contribution, we present the guidance system HELIPORT [3] which manages the metadata of the associated project proposal and integrates systems for workflow management, electronic lab documentation and others. We showcase the integrated workflow for post-processing of the experimental data at TELBE with in-built exchange of metadata between our proposal submission service, the experiment control software and workflows managed and executed using UNICORE [2].

Among other information, HELIPORT integrates documentation, scientific workflows, and the final publication of the research results - all via already established solutions for proposal management, electronic lab notebooks, software development and devops tools, and other additional data sources. The integration is accomplished by presenting the researchers with a high-level overview to keep all aspects of the experiment in mind, and automatically exchanging relevant metadata between the experiment's life cycle steps.

By visualizing all aspects of large-scale research experiments, HELIPORT enables deeper insights into a comprehensible data provenance with the chance of raising awareness for FAIR data management.

[1] https://doi.org/10.1063/1.4978042
[2] https://doi.org/10.1109/HPCSim.2016.7568392
[3] https://doi.org/10.1145/3456287.3465477

Keywords: data management; Heliport; workflows; metadata; HMC

  • Lecture (Conference)
    IT4Science-Days 2023, 26.-28.09.2023, Berlin, Deutschland

Permalink: https://www.hzdr.de/publications/Publ-38500


Thermal twin stars within a hybrid equation of state based on a nonlocal chiral quark model compatible with modern astrophysical observations

Carlomagno, J. P.; Contrera, G.; Grunfeld, A. G.; Blaschke, D.

We investigate the extension to finite temperatures and neutrino chemical potentials of a recently developed nonlocal chiral quark model approach to the equation of state of neutron star matter.
We consider two light quark flavors and current-current interactions in the scalar-pseudoscalar, vector, and diquark pairing channels, where the nonlocality of the currents is taken into account
by a Gaussian form factor that depends on the spatial components of the 4-momentum. Within this framework, we analyze order parameters, critical temperatures, phase diagrams, equation of
state, and mass-radius relations for different temperatures and neutrino chemical potentials. For parameters of the model that are constrained by recent multi-messenger observations of neutron
stars, we find that the mass-radius diagram for isothermal hybrid star sequences exhibits the thermal twin phenomenon for temperatures above 30 MeV.

Keywords: Chiral quark model; Thermal twin stars; QCD phase diagram; Color superconductivity; Multi-messenger astronomy; Quark-hadron phase transition

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38499


Evaluation of Cyrene as a sustainable pre treatment solvent for the effective froth flotation-based separation of fine valuables from spent lithium-ion batteries

Salces, A. M.; Henderson, M. S.; Rudolph, M.; Eksteen, J.; Vanderbruggen, A.

Froth flotation is a promising technique to separate the cathode (CAM) and anode active material (AAM) of lithium-ion batteries before downstream recycling processes. However, to ensure effective separation, both CAM and AAM particles must be free of organic binders (i.e., polyvinylidene fluoride) which gives them similar wetabilities. In this work, we propose the green solvent Cyrene dihydroleveglucosenone) as a pre-treatment to remove and possibly recover the polyvinylidene fluoride binder from the NMC-rich black mass. Pristine lithium-nickel-manganese-cobalt oxide (NMC111) and anodic graphite are used to determine the ideal flotation behavior. Pristine powders and black mass were mixed with Cyrene, heated at 100°C for 1 hour, and filtered hot. After flotation, 99.6% of the anodic graphite and only 5% of NMC is recovered in the overflow (O/F) indicating that Cyrene pretreatment does not affect their flotation behavior. For NMC-rich black mass, the NMC recovered in the O/F is reduced to 32.6% from 53.8% in the mechanically pre-treated black mass, demonstrating the potential of Cyrene for effective binder removal.

Keywords: battery recycling; flotation; graphite; CAMs; pyrolysis; Cyrene; dihydroleveglucosenone

  • Lecture (Conference)
    11th International Flotation Conference (Flotation '23), 06.-09.11.2023, Cape Town, South Africa
    DOI: 10.13140/RG.2.2.18199.34722

Permalink: https://www.hzdr.de/publications/Publ-38498


Correlated Widefield-confocal Microscopy Dataset

Li, R.; Della Maggiora Valdes, G. E.; Andriasyan, V.; Petkidis, A.; Yushkevich, A.; Kudryashev, M.; Yakimovich, A.

Dataset

This dataset contains a sample of 600 fluorescently labelled nuclei of cultured cells imaged using widefield fluorescence microscopy and confocal fluorescence microscopy at different focal planes.

Image preprocessing

Notably, the hardware precision of the sectioning process led to variations in the step size when shifting the focal plane between the two devices. This resulted in distinct z-dimensions between the datasets obtained from the two microscopy techniques. The confocal stacks in raw data comprised 92 focal planes, whereas the widefield stacks consisted of only 40 slices. Each focal plane image had a shape [2048, 2048, 1]. Assuming the central slice of each stack to be the in-focus, we performed z-direction registration by downsampling the confocal stacks from the central slice (46th) to match the 40 slices of the widefield stacks. Due to the instrumental limitations, a slight drift was noticeable between images. To address this, we used the phase cross-correlation algorithm [2] to compensate for the offsets on the x-y plane for the z-dimension registered image stacks. Having completed the registration and alignment along three dimensions, we then partitioned the original images into non-overlapping patches with dimensions of [128, 128, 1] in the xy plane. This partitioned dataset serves as the test dataset for validating our blind-deconvolution model, conducted without the specific Point Spread Function (PSF) parameters [3].

Files description

The Widefield-confocal Microscopy Dataset is stored in the '*.npz' format, encompassing the variables 'c_img' and 'w_img.' These handles respectively denote the confocal images and their corresponding widefield microscopy images. Both types of data undergo registration, alignment, and normalization, with values scaled to range between [0.0, 1.0]. For each category, the data has a shape of [600, 128, 128, 40], where the first dimension denotes the individual field of view and the last dimension signifies the z-dimension representing changes in the focal plane for virtual sectioning. The first dimension corresponds to the patch number, each with a patch size of [128, 128].

 

Sample preparation and microscopy

A549 lung carcinoma cell line cells were seeded in 96-well imaging plates a night prior to imaging, then fixed with 4% paraformaldehyde (Sigma) and stained for DNA with Hoechst 33342 fluorescent dye (Sigma). Cell culture was maintained similarly to the procedures described in [1]. Next, stained cell nuclei were imaged using ImageXpress Confocal system (Molecular Devices) in either confocal or widefield mode employing Nikon 20X Plan Apo Lambda objective. To obtain 3D information images in both modes were acquired as Z-stacks with 0.3 µm and 0.7 µm for confocal and widefield modes respectively. Confocal z-stack was Nyquist sampled. The excitation wavelength was 405 nm and the emission was 452 nm. Using these settings, we obtained individual stacks for both modalities, with each stack covering 2048 by 2048 pixels or 699 by 699 µm.

References

  1. Yakimovich, Artur, et al. "Plaque2. 0—a high-throughput analysis framework to score virus-cell transmission and clonal cell expansion." PloS one 10.9 (2015): e0138760.

  2. Alink, Mark S. Oude, et al. "Lowering the SNR wall for energy detection using cross-correlation." IEEE transactions on vehicular technology 60.8 (2011): 3748-3757.

  3. Li, Rui, et al. "Microscopy image reconstruction with physics-informed denoising diffusion probabilistic model." arXiv preprint arXiv:2306.02929 (2023).

Keywords: fluorescence microscopy; widefield; confocal; corelative microscopy

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38497


Refinement of the uranium dispersion corrections from anomalous diffraction

Leinders, G.; Grendal, O. G.; Arts, I.; Bes, R.; Prozheev, I.; Orlat, S.; Fitch, A.; Kvashnina, K.; Verwerft, M.

The evolution of the uranium chemical state in uranium compounds, principally
in the oxides, is of concern in the context of nuclear fuel degradation under
storage and repository conditions, and in accident scenarios. The U–O system
shows complicated phase relations between single-valence uranium dioxide
(UO 2 ) and different mixed-valence compounds (e.g. U 4O 9 , U3 O 7 and U 3 O8 ). To
try resolving the electronic structure associated with unique atomic positions, a
combined application of diffraction and spectroscopic techniques, such as
diffraction anomalous fine structure (DAFS), can be considered. Reported here
is the application of two newly developed routines for assessing a DAFS data
set, with the aim of refining the uranium X-ray dispersion corrections. High-
resolution anomalous diffraction data were acquired from polycrystalline
powder samples of UO 2 (containing tetravalent uranium) and potassium
uranate (KUO 3 , containing pentavalent uranium) using synchrotron radiation in
the vicinity of the U L3 edge (17.17 keV). Both routines are based on an
iterative refinement of the dispersion corrections, but differ in either using the
intensity of a selection of reflections or doing a full-pattern (Rietveld method)
refinement. The uranium dispersion corrections obtained using either method
are in excellent agreement with each other, and they show in great detail the
chemical shifts and differences in fine structure expected for tetravalent and
pentavalent uranium. This approach may open new possibilities for the assess-
ment of other, more complicated, materials such as mixed-valence compounds.
Additionally, the DAFS methodology can offer a significant resource optimi-
zation because each data set contains both structural (diffraction) and chemical
(spectroscopy) information, which can avoid the requirement to use multiple
experimental stations at synchrotron sources

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38494


Revealing the Incorporation of Cerium in Fluorapatite

Manceau, A.; Mathon, O.; Lomachenko, K. A.; Rovezzi, M.; Kvashnina, K.; Boiron, M.-C.; Brossier, R.; Steinmann, S. N.

Fluorapatite (FAp, nominally Ca5(PO4)3F) is the most common phosphate mineral at the Earth’s surface and a main host for rare-earth elements (REE) in magmatic and hydrothermal ore deposits and in marine sediments. Our understanding of the enrichment process of REE in FAp rests upon two foundations: (1) being able to elucidate the thermodynamic driving force for their partitioning between Ca1 and Ca2 structural sites and (2) being able to determine how the substitution of REE(III) for Ca(II) is charge-compensated. A main unsolved question is the marked preference of the larger light REE (lanthanum → samarium) for the smaller Ca2 site. We used density functional theory (DFT) and high-energy-resolution fluorescence-detected extended X-ray absorption fine structure (HERFD-EXAFS) spectroscopy to gain detailed insight into the bonding energy, electronic structure, and short-range order of cerium (Ce) in natural magmatic/hydrothermal FAp. Results show that Ce(III) has a marked preference for a Ca2 site where the nearest five-valent phosphorus cation is replaced with a tetravalent silicon cation, thus balancing the charge excess of the Ce impurity locally. Atomic charge calculations show that the Ca2 site is more ionic than the Ca1 site and that the energetics of the site preference are linearly correlated to the ionization energy of the substituent. Cations with a low energy of ionization, such as Ce, preferably occupy the Ca2 site. Novel combination of HERFD-EXAFS spectroscopy and DFT appears to be the most straightforward and reliable way to assess the crystal chemistry of trace elements in compositionally complex natural materials and opens a previously unavailable avenue for mechanistic investigation of metal enrichment in ore deposits.

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38493


Data publication: In Situ Heating Positron Annihilation Lifetime Spectroscopy Experiments on an Al–Mg Alloy

Banhart, J.; Yang, Z.; Guo, Q.; Liu, M.; Butterling, M.; Liedke, M. O.; Hirschmann, E.; Wagner, A.

Experimentdaten der Positronen-Annihilationsspektroskopie

Keywords: positron annihilation lifetime spectroscopy; Al-Mg; alloy; ageing; vacancy

Involved research facilities

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38490


In Situ Heating Positron Annihilation Lifetime Spectroscopy Experiments on an Al–Mg Alloy

Banhart, J.; Yang, Z.; Guo, Q.; Liu, M.; Butterling, M.; Liedke, M. O.; Hirschmann, E.; Wagner, A.

The binding between vacancies and Mg atoms in an aluminum solid solution is not fully understood but essential for understanding its role in age hardening of many Al alloys. After annealing and quenching, Mg prevents the loss of excess vacancies during natural ageing and forms complexes containing one, possibly two, vacancies, and various Mg atoms. By heating the alloy after natural ageing, these complexes are dissolved, i.e., natural ageing is reverted. This reversion process is studied by in situ positron annihilation lifetime spectroscopy utilizing the very high count rate at the accelerator driven facility ELBE. Positron spectra are continuously acquired during heating at rates between 3 and 50 K/min. After correcting for the contributions of the oxidized surface and decomposing spectra into components, the process can be followed in detail and is found to take place in distinct stages: first, the number of vacancy–Mg complexes is reduced and then the liberated vacancies agglomerate into clusters that eventually dissolve at even higher temperatures.

Keywords: positron annihilation lifetime spectroscopy; Al-Mg; alloy; ageing; vacancy

Involved research facilities

Related publications

Permalink: https://www.hzdr.de/publications/Publ-38489


Data publication: Metal Deportment in Complex Secondary Raw Materials: The Case of Vanadium in Basic Oxygen Furnace Slags

Renno, A.; Möckel, R.; Frenzel, M.; Ebert, D.; Bachmann, K.; Krause, J.; Gutzmer, J.

Compilation of all available raw data for the publication "Metal Deportment in Complex Secondary Raw Materials: The Case of Vanadium in Basic Oxygen Furnace Slags".
List of Supplementary Information

Table A 1: Compilation of elements analyzed by XRF including lower and upper limits of determination (LoD).
Table A 2: Compilation of the subsample designations of the three BOS samples analyzed for the XRF and XRD as well as the MLA and EPMA analyses. All subsamples correspond to representative subsets of the bulk sample.
Table A 3: Compilation of the EPMA measurement parameters with spectrometer position (Spec), lower background (LB), upper background (UB), dwelltime on peak (DTP) and background (DTB) and the complete list of reference materials.
Table App 4: Compilation of all major and minor element contents determined by XRF recalculated as “water-free” and normalized to 100 wt.-%.
Table A 5: Comparison of LOI values for one sample each of the delivered material "as delivered" and fully hydrated.
Table A 6: Compilation of significant differences between the samples with regard to the chemical composition.
Table A 7: Detailed compilation of the results of the MLA measurements of all investigated samples.
Table A 8: Compilation of the phases predefined for EPMA analyses and the number of measurements performed and usable for further MLA and deportation analyses.
Table A 9: Complete summary of all EPMA data used for the deportment analysis (xls File).

Keywords: Steel slag; Basic oxygen furnace slag; Vanadium-bearing slag; Vanadium; Vanadium deportment

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-38488


Optimizing synthesis strategies for the production of single-phase zirconates with Ce and Nd co-doping

Richter, S.; Gilson, S.; Braga Ferreira Dos Santos, L.; Huittinen, N. M.

Zirconia-based ceramics are promising host matrices for the immobilization of radionuclides in high-level waste streams due to their high radiation resistance and chemical stability. This study explores coprecipitation and different solid-state synthesis techniques to produce phase-pure zirconia-based ceramics with varying cerium and neodymium co-doping. Varying the dopant concentration enabled the synthesis of zirconates with monoclinic, cubic defect fluorite, and cubic pyrochlore structures. Powder X-ray diffraction was used for phase identification. In the case of coprecipitation, all synthesized compositions were predominantly phase-pure. Solid-state synthesis techniques included manual mixing of metal oxide powders with mortar and pestle, mechanical mixing in a ball mill, and magnetic mixing in a slurry. All solid-state mixing methods produced heterogeneous ceramics, featuring multiple phases, with manual mixing yielding the most phase-pure product. Extending the grinding time, re-sintering of the solid phases, and an increased Nd content were found to enhance the phase purity.

Keywords: Nuclear waste; Zirconate; Pyrochlore; XRD; Synthesis optimization

Permalink: https://www.hzdr.de/publications/Publ-38486


Was sind Quantentechnologien? Grundlagen der Quantenmechanik, Funktionsweise, Beispiele für die Anwendung

Astakhov, G.

Zunächst stelle ich die Grundlagen der Quantenmechanik vor. Dann beschreibe ich das Funktionsprinzip von Qubits. Danach stelle ich Beispiele für Quantenprogrammierung vor. Schließlich diskutiere ich mögliche Anwendungen für Quantentechnologien.

Keywords: Quantum Technologies; Quantum Computing

  • Invited lecture (Conferences)
    Seniorenakademie, 11.01.2024, Dresden, Germany

Permalink: https://www.hzdr.de/publications/Publ-38485


Transport dank Wandmoden

Eckert, S.

Aktuelle Studien illustrieren die Entwicklung von Strömungsmustern der Magnetokonvektion bis hin zu chaotischen Strömungen.

Keywords: Rayleigh Benard Konvektion; Magnetfeld; Wandmoden; Wärmetransport

  • Physik Journal 23(2024)2, 22-23

Permalink: https://www.hzdr.de/publications/Publ-38484


Are applied radiopharmaceutical sciences able to consolidate NextGen radionuclide theranostics?

Kopka, K.

Plenary Lecture: Are applied radiopharmaceutical sciences able to consolidate NextGen radionuclide theranostics?

  • Invited lecture (Conferences)
    31st Dutch society of clinical radiochemistry biannual meeting, 20.01.2023, Amsterdam, Niederlande

Permalink: https://www.hzdr.de/publications/Publ-38483


The Future of Radionuclide Theranostics through Radiopharmaceutical Sciences

Kopka, K.

The Future of Radionuclide Theranostics through Radiopharmaceutical Sciences

  • Invited lecture (Conferences) (Online presentation)
    The 1st International Conference on Molecular Probes for Imaging Research Network on Development of Radiotracers for Medical Imaging and Preclinical Evaluations, 22.-23.02.2023, Bangkok, Thailand

Permalink: https://www.hzdr.de/publications/Publ-38482


Pages: [1.] [2.] [3.] [4.] [5.] [6.] [7.] [8.] [9.] [10.] [11.] [12.] [13.] [14.] [15.] [16.] [17.] [18.] [19.] [20.] [21.] [22.] [23.] [24.] [25.] [26.] [27.] [28.] [29.] [30.] [31.] [32.] [33.] [34.] [35.] [36.] [37.] [38.] [39.] [40.] [41.] [42.] [43.] [44.] [45.] [46.] [47.] [48.] [49.] [50.] [51.] [52.] [53.] [54.] [55.] [56.] [57.] [58.] [59.] [60.] [61.] [62.] [63.] [64.] [65.] [66.] [67.] [68.] [69.] [70.] [71.] [72.] [73.] [74.] [75.] [76.] [77.] [78.] [79.] [80.] [81.] [82.] [83.] [84.] [85.] [86.] [87.] [88.] [89.] [90.] [91.] [92.] [93.] [94.] [95.] [96.] [97.] [98.] [99.] [100.] [101.] [102.] [103.] [104.] [105.] [106.] [107.] [108.] [109.] [110.] [111.] [112.] [113.] [114.] [115.] [116.] [117.] [118.] [119.] [120.] [121.] [122.] [123.] [124.] [125.] [126.] [127.] [128.] [129.] [130.] [131.] [132.] [133.] [134.] [135.] [136.] [137.] [138.] [139.] [140.] [141.] [142.] [143.] [144.] [145.] [146.] [147.] [148.] [149.] [150.] [151.] [152.] [153.] [154.] [155.] [156.] [157.] [158.] [159.] [160.] [161.] [162.] [163.] [164.] [165.] [166.] [167.] [168.] [169.] [170.] [171.] [172.] [173.] [174.] [175.] [176.] [177.] [178.] [179.] [180.] [181.] [182.] [183.] [184.] [185.] [186.] [187.] [188.] [189.] [190.] [191.] [192.] [193.] [194.] [195.] [196.] [197.] [198.] [199.] [200.] [201.] [202.] [203.] [204.] [205.] [206.] [207.] [208.] [209.] [210.] [211.] [212.] [213.] [214.] [215.] [216.] [217.] [218.] [219.] [220.] [221.] [222.] [223.] [224.] [225.] [226.] [227.] [228.] [229.] [230.] [231.] [232.] [233.] [234.] [235.] [236.] [237.] [238.] [239.] [240.] [241.] [242.] [243.] [244.] [245.] [246.] [247.] [248.] [249.] [250.] [251.] [252.] [253.] [254.] [255.] [256.] [257.] [258.] [259.] [260.] [261.] [262.] [263.] [264.] [265.] [266.] [267.] [268.] [269.] [270.] [271.] [272.] [273.] [274.] [275.] [276.] [277.] [278.] [279.] [280.] [281.] [282.] [283.] [284.] [285.] [286.] [287.] [288.] [289.] [290.] [291.] [292.] [293.] [294.] [295.] [296.] [297.] [298.] [299.] [300.] [301.] [302.] [303.] [304.] [305.] [306.] [307.] [308.] [309.] [310.] [311.] [312.] [313.] [314.] [315.] [316.] [317.] [318.] [319.] [320.] [321.] [322.] [323.] [324.] [325.] [326.] [327.] [328.] [329.] [330.] [331.] [332.] [333.] [334.] [335.] [336.] [337.] [338.] [339.] [340.] [341.] [342.] [343.] [344.] [345.] [346.] [347.] [348.] [349.] [350.]