Моделирование диффузии атомов криптона в кристалле диоксида урана методом молекулярной динамики

Abstract

Within the framework of molecular dynamics, the process of diffusion of single krypton atoms in UO2 nanocrystals was studied. The nanocrystals had a free surface and were isolated in a vacuum. Interstitial migration of atoms was observed, as well as the capture of atoms in the cation sublattice sites. Diffusion coefficients were obtained in the temperature range from 1000 K to 2000 K. The effective activation energy of diffusion was (0.89  0.06) eV.