Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

2 Publications
Kinetics and Thermodynamics of Defects and Nanostructures
Posselt, M.;
Computer simulations using classical interatomic potentials are an efficient tool to investigate and understand atomic-level properties and processes in advanced materials. They allow the consideration of length and time scales which are often hardly accessible by experiments. However, the accuracy of the interatomic potentials employed in such type of simulations determines decisively the quality of the obtained results. Therefore, these potentials must be continuously improved and evaluated.
In the talk two applications of atomistic computer simulations are illustrated. The focus is on kinetics and thermodynamics of defects and nanostructures in materials for micro- and nanoelectronics and in structural materials for fission reactors.
The first example deals with the investigation of basic migration mechanisms of mono- and di-(self-)interstitials in Si using molecular dynamics simulations. Both the atomic mobility due to the presence of the defect and the defect mobility itself were determined. The mechanism of di-interstitial migration depends on temperature, in contrast to that of the mono-interstitial.
The subject of the second example is the structure, energetics and thermodynamics of coherent nanoclusters in bcc-Fe containing vacancies, Cu and Ni. For clusters up to a size of 200 monomers (vacancies, Cu and Ni atoms) the most stable configurations at T=0 are determined by Metropolis Monte Carlo simulations and their formation and binding energies are calculated. The temperature-dependent free formation and free binding energies of the nanoclusters are determined by taking into account configurational contributions which are calculated using the Wang-Landau Monte Carlo method.
Keywords: Si, mono-interstitials, di-interstitials, kinetics, Molecular Dynamics, Fe-based alloys, nanoclusters energetics, thermodynamics, Monte-Carlo simulations
  • Lecture (others)
    Seminarvortrag, Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, 24.10.2011, Livermore, USA
  • Lecture (others)
    Seminarvortrag, Materials Science Laboratory, Los Alamos National Laboratory, 27.10.2011, Los Alamos, USA

Publ.-Id: 16217 - Permalink