First principles study of tantalum thermodynamics by the statistical moment method

The thermodynamic properties of bcc tantalum are studied using the analytic statistical moment method and the first principles PAW–LDA (projector augmented wave method with local density approximation) scheme. The equation of states at finite temperatures are derived taking into account the anharmonicity effects of thermal lattice vibrations. The calculated thermodynamic quantities of bcc Ta crystals are in good agreement with the experimental results.