Atomistic Simulations


Atomistic simulations encompass numerical methods that describe organizations and motions of atoms by considering only inter-atomic interaction effects. In material science and engineering, these computational methods are of uppermost importance to understand the behavior of materials at the atomic scale, thus enlightening experimental observations and drawing out physics based constitutive laws.

Research Focus

Our group is interested in understanding the physics of the deformation of metallic materials, and its impact on material engineering and design. Overall, our scientific interests cover all the interests of the IMM institute: complex crystals, interfaces, plasticity, magnesium, and nano-structures. In particular, the synergy of these interests is targeted, like the study on the mechanisms of dislocation motion in complex metallic crystals, and the investigation on the grain boundary segregation in magnesium alloys and its impact on plastic deformation and texture evolution.

Our group strengths rely on molecular dynamics/statics methods with classical and machine learning force-fields and ab-initio calculations, as well as advanced related methods (NEB, MC/MD, etc.). Advanced analysis technics are used on simulations input/output by using in-house codes and open-source programs. We have established very close collaborations with institutes at the RWTH and other academic collaborators (MPI Düsseldorf, LEM3 Metz, FAU Erlangen, RUB Bochum, etc.).


  • Atomistic simulations, Density functional theory
  • Tools / Code development
  • High performance / large-scale computing