Molecular dynamics simulation of stress and grain evolution

Tomasz Adam Zientarski (1) , Dariusz Chocyk (2)

1 Department for the Modellin of Physico-Chemical Processes
2 Advanced Materials Engineering Research Group

A three-dimensional molecular dynamics simulation is carried out to study the evolution of grains and stresses during the deposition of atoms on the (100) plane of a fcc regular crystal, using cubic system with x-y periodic boundary conditions. At the bottom an atomic surface and at the top a reflecting wall are assumed. Atoms in the system interact via the Lennard--Jones potential. During simulation the films grow according the Volmer--Weber mode and exhibit specific shape of the stress curves. When the film becomes continuous, the stress during the growth possess a maximum value, but later new grain boundaries are formed. Individual atoms in the grain boundaries generate compressive stress in the films.

Mots clés: Physical Sciences

Tomasz Adam Zientarski, Dariusz Chocyk. Molecular dynamics simulation of stress and grain evolution. Molecular Physics, 2008, 106 (08), pp.1061-1067. ⟨10.1080/00268970802126590⟩. ⟨hal-00513206⟩