Atomistic Simulations of irradiation-induced Phenomena
The newly established group is focused on multi-scale atomistic simulations of materials with particular focus on nanosystems. Specifically, we carry out calculations of the mechanical, magnetic and opto-electonic properties of materials at various levels of sophistication ranging from time-dependent density functional theory to empirical potential molecular dynamics and kinetic Monte-Carlo methods. We also study effects of ion and electron irradiation on solids.
Our main research topics are:
- Effects of ion and electron irradiation on two-dimensional (2D) materials such as graphene and transition-metal dichalcogenides.
- Development of the Ehrenfest dynamics (time-dependent density functional theory combined with classical dynamics for the nuclei) to study irradiation effects in solids
- Electronic and optical properties of 2D materials and their heterostructures
- Thermal transport at the nanoscale
- Mechanical properties of BN-metal nanocomposites
- Properties of confined and free-standing atomic chains
The group works in collaborations with the experimental groups at the Ion Beam Center (HZDR), and also has numerous external coworkers in Germany (University of Köln, University of Ulm, TU Dresden), Finland (Aalto University, University of Helsinki), Japan (AIST, NIMS) and Denmark (DTU).
Recent publications of the group leader (who is also a Vising Professor at the Aalto University, Finland) can be found at http://users.aalto.fi/~ark/.
- X. Hu, T. Björkman, H. Lipsanen, L. Sun, and A. V. Krasheninnikov, "Solubility of Boron, Carbon, and Nitrogen in Transition Metals: Getting Insight into Trends from First-Principles Calculations" J. Phys. Chem. Lett., 6 (2015) 3263.
- Y.-C. Lin, H.-P. Komsa, C.-H. Yeh, T. Björkman, Z.-Y. Liang, C.-H. Ho, Y.-S. Huang, P.-W. Chiu, A. V. Krasheninnikov, and K. Suenaga, “Single-Layer ReS2: Two-Dimensional Semiconductor with Tunable In-Plane Anisotropy”, ACS Nano 9 (2015) 11249.
- C. Herbig, E. H. Åhlgren, U.A. Schröder, A.J. Martinez-Galera, M.A. Arman, J. Kotakoski, J. Knudsen, A. V. Krasheninnikov, and T. Michely, "Xe Irradiation of Graphene on Ir(111): From Trapping to Blistering” Phys. Rev. B 92 (2015) 085429.
- M. M. Ervasti, Z. Fan, A. Uppstu, A. V. Krasheninnikov, and A. Harju "Silicon and silicon-nitrogen impurities in graphene: Structure, energetics, and effects on electronic transport", Phys. Rev. B 92 (2015) 235412.
- D.G. Kvashnin, A. V. Krasheninnikov, D. Shtansky, P.B. Sorokin, and D. Golberg, "Nanostructured BN–Mg composites: features of interface bonding and mechanical properties", Phys. Chem. Chem. Phys. 18 (2016) 965-969.