Integral thermodynamic properties of Mo and W in the nonempirical effective-potential approach

Genady Davidov, David Fuks, Simon Dorfman

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

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.

Original languageEnglish
Pages (from-to)13059-13065
Number of pages7
JournalPhysical Review B
Volume51
Issue number19
DOIs
StatePublished - 1 Jan 1995

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