The Crystal Structure and Elastic Properties of Pure and Dy Doped Urania

Abstract

The structure of urania and urania doped with dysprosium are studied using ab initio calculations. The CASTEP ab initio quantum mechanical program, employing density functional theory and ultrasoft pseudopotentials, is used. The calculations agree well with available experimental data. Furthermore the calculations predict that Dy does not affect significantly the crystal structure and elastic properties of the host urania. This finding is important for Low Void Reactivity Fuel (LVRF) that is made from Dy doped urania to enhance safety of CANDU reactors.