Моделирование кристалла U(C,N) в ионном приближении методом молекулярной динамики

Abstract

A set of empirical pair interaction potentials for simulation of uranium carbonitride crystals in the ionic approximation by the method of molecular dynamics is suggested. Potential parameters are determined using the experimental values of the lattice constant and the UN and UC bulk compression modulus, as well as the linear expansion coefficient UN crystal. The dependences of the lattice constant, the coefficient of linear expansion, and the heat capacity of nanocrystals U (C, N) are calculated. The melting points of model nanocrystals are obtained also.