Molecular dynamics applied to materials

The aim of this dossier is to present an atomic-scale simulation technique known as molecular dynamics. Developed in the 1950s, this method is increasingly used, particularly in the field of materials. After a brief presentation of the technique and its key points, three examples are given, chosen above all for their originality. The first deals with the modeling of irradiation damage in structural materials, while the other two propose solutions to the main problem of molecular dynamics: very short simulated time. The first involves coupling molecular dynamics with another method called kinetic Monte Carlo. The other solution, presented here, involves "coarse-grained" molecular dynamics. Finally, in the last part of this dossier, possible perspectives and improvements to the method are described, together with a description of the main molecular dynamics software used by the scientific community.