Зависимость концентрации вакансий в кристаллах (U,Pu)O2 от температуры. Молекулярно-динамическое моделирование

Abstract

Determining the concentration of vacancies in molecular dynamics simulation is a non-trivial task, since it can be difficult to distinguish them from ion density fluctuations. In the present work, the ion density distribution on a grid was used to detect the vacancies. The nodes of the grid coincided with the lattice sites and the interstitial positions, and the particle coordinates were averaged with respect to time.