Multi-scale model for point defects behaviour in uranium mononitride

Abstract

A multiscale approach was used to study the properties of point defects in uranium mononitride (UN). In this work we used combination of several methods: ab initio calculations; molecular dynamics simulations with a new interatomic potential; thermodynamic model. Density functional theory (DFT) calculations are used for fitting of the parameters of the angular-dependent interatomic potential, as well as for evaluation of the defects formation and migration energies. Molecular dynamics (MD) simulations are applied to analyze what migration/formation mechanisms are activated at finite temperatures and to calculate diffusion coefficients of point defects. The thermodynamic model for description of concentrations and diffusivities for point defects in non-stoichiometric UN1+x is proposed.