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 complex materials, and its impact on material engineering and design. Overall, our scientific interests cover all the interests of the IMM institute: interfaces, plasticity, magnesium, nano-structures, parallel models, simulation. We are also looking at the structural and mechanical properties in glasses, as well as structural changes induced by low-energy ionic irradiation. In particular, the synergy of these interests is targeted, like the study of the plasticity at interfaces in nano-structured magnesium alloys.

Our group strengths rely on molecular dynamics/statics methods with classical force-fields (EAM, polarized, etc.), as well as advanced related methods (NEB, continuum coupling, etc.). Advanced analysis technics are used on simulations input/output by using in-house codes and open-source programs. Quantum mechanics calculations (DFT, etc.) are principally done in close collaborations with institutes at the RWTH or other academic collaborators (MPI Düsseldorf, FAU Erlangen, etc.).

  • Molecular dynamics (MD), Molecular statics (MS), Transition states (NEB)
  • Tools / Code development
  • High performance / large scale computing