Molybdenum lattice properties at high pressure

Proceeding from the pair interatomic interaction potential of Mie-Lenard-Jones type and the Einstein crystal model, the thermal equation of state and baric dependencies of the molybdenum lattice properties were obtained. The parameters of the pair potential were determined by self-consistent fitting to the values of the coefficient of thermal expansion and the bulk modulus under normal conditions. On the basis of the obtained parameters baric dependencies of the following properties were calculated: the Debye temperature, the first, second and third Grüneisen parameters, coefficient of thermal expansion and its pressure derivative, isochoric and isobaric heat capacities and their pressure derivatives, product of the thermal expansion coefficient and the isothermal bulk modulus, the surface energy. Calculations made along two isotherms 300 K and 3000 K, showed good agreement with the experimental data.