THERMODYNAMICAL EVALUATION OF CASCADE DAMAGE EVOLUTION BY MOLECULAR-DYNAMICS CALCULATION

Molecular dynamics calculations were performed to study the cascade damage evolution, especially paying attention to the cascade equilibrating process during the first several pico-seconds. The calculated region was surrounded by periodic boundary condition, and the interatomic potentials used here were either the pairwise potential or the many-body potential. From the thermodynamic characterization of the cascade evolution, it was concluded that during the cooling phase of the cascade the system was locally equilibrated. Temperature effects on the cascade damage evolution were also discussed and it was suggested that the damage parameter function must include the temperature of the target materials.