Cell Molecular Dynamics for Cascade (CMDC): Molecular dynamics simulation of cascades for realistic ion energies

Jean-Paul Crocombette (1)

1 SRMP - Service de recherches de métallurgie physique

The CMDC code especially designed to accelerate molecular dynamics simulations of cascade is presented. Using on-the-fly addition and removal of cells during the simulation, it allows the description of the atomic displacements induced by a cascade. The principles of the code are explained and some details are given about the set-up of the parameters of the simulations. Some comparisons with standard molecular dynamics for results and calculation times are provided. A case study on ion irradiation in UO2 thin samples is then presented. It provides insight on how to actually calculate the primary damage induced by an ion irradiation. It also shows that the irradiation damage in thin sample can be different from what it would be in thick material especially in terms of subcascade statistics.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Jean-Paul Crocombette. Cell Molecular Dynamics for Cascade (CMDC): Molecular dynamics simulation of cascades for realistic ion energies. Computational Materials Science, 2018, 147, pp.168-175. ⟨10.1016/j.commatsci.2018.02.008⟩. ⟨cea-02443544⟩