Integral thermodynamic properties of Mo and W in the nonempirical effective-potential approach Academic Article uri icon

abstract

  • Cohesive and vibrational properties of W and Mo are calculated nonempirically. Parameters of a model are obtained by fitting to the equation of state (pressure-volume dependence). Partial and total densities of states are investigated for different pressures. It is shown that our method of fitting gives a good agreement of cohesive properties with the data calculated from the universal function of Rose et al. The applicability of the atomic-sphere approximation to the calculation of the integral thermodynamic properties of Mo and W is discussed.

publication date

  • May 15, 1995