Molecular Dynamics Simulations

Project coordinator: Valeriu Chirita

Centrum Partners:

Valeriu Chirita, Igor Abrikosov, Sergei Simak, Peter Münger, Lars Hultman, Jens Birch, Ilia Katardjiev, Björn Alling, New PhD student (Linköping)
Karin Larsson (Uppsala)

External Partners

J.E. Greene, University of Illinois at Urbana-Champaign

Scientific Objectives

Incorporate new interaction potentials in order to simulate a wide class of materials. In the long term, novel semi-empirical potentials for nitrides and carbides (based on Ti, Si and Al) will be developed.
Study ion-surface interactions for inter- and intralayer mass transport.

Technology Transfer Objectives

Development of the user-friendly simulation package for the molecular dynamics simulations. New modules allowing for calculations of material properties will be included.
Continuing Education and Short Course Programs will be offered.

Research plan

Perform large-scale (multi-milion - time step & atoms) MD simulations for nitrides and car-bides (functional ceramics) with respect to ino-surface interactions, surface diffusion and inter-face relaxation.