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First Principles Calculations of Thermodynamic Quantities and Phase Diagrams of High Temperature BCC Ta-W and Mo-Ta Alloys

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Abstract:

The thermodynamic properties of high temperature metals and alloys are studied using the statistical moment method, going beyond the quasi-harmonic approximations. Including the power moments of the atomic displacements up to the fourth order, the Helmholtz free energies and the related thermodynamic quantities are derived explicitly in closed analytic forms. The configurational entropy term is taken into account by using the tetrahedron cluster approximation of the cluster variation method (CVM). The energetics of the binary (Ta-W and Mo-Ta) alloys are treated within the framework of the first-principles TB-LMTO (tight-binding linear muffin tin orbital) method coupled to CPA (coherent potential approximation) and GPM (generalized perturbation method). The equilibrium phase diagrams are calculated for the refractory Ta-W and Mo-Ta bcc alloys.

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Periodical:

Advanced Materials Research (Volumes 26-28)

Pages:

205-208

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.26-28.205

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Online since:

October 2007

Authors:

Kinichi Masuda-Jindo, Vu Van Hung, P.E.A. Turchi

Keywords:

Cluster Variation Method, Coherent Potential Approximation, Mo-Ta Alloy, Statistical Moment Method, Ta-W Alloy, TB-LMTO Method

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© 2007 Trans Tech Publications Ltd. All Rights Reserved

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