Ab initio calculation of mechanical and thermal properties of U2Mo intermetallic

Abstract We present a study of structural, elastic and thermodynamic properties of tetragonal ( C 11 b ) U 2 Mo by means of density-functional theory based calculations using full-potential linearized augmented plane wave method. In this approach the generalized gradient approximation were used for the exchange–correlation potential calculation. The optimized lattice parameters are in excellent agreement with the experimental data. Through the Debye–Gruneisen model the temperature and pressure dependence of equation of state, bulk modulus, thermal expansion and specific heat have been obtained and discussed in the range of pressure 0–20 GPa and the temperature 0–800 K.