Thermophysical properties of thorium compounds from first principles

Thorium carbide and nitride are potential candidates for their use as fuel materials in fast breeder reactors. Therefore, knowledge of their thermo-physical properties at high temperatures is necessary. In this paper, we present results of the first principles calculations of properties such as specific heat, volume and bulk modulus at high temperatures. The all-electron FPLAPW method has been combined with the quasi harmonic approximation for performing these calculations. Our results are in reasonably good agreement with published experimental results. (author)