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


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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.



Advanced Materials Research (Volumes 26-28)

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee




K. Masuda-Jindo et al., "First Principles Calculations of Thermodynamic Quantities and Phase Diagrams of High Temperature BCC Ta-W and Mo-Ta Alloys", Advanced Materials Research, Vols. 26-28, pp. 205-208, 2007

Online since:

October 2007




[1] K. Masuda-Jindo, V. V. Hung and P. D. Tam, Phys. Rev. B67, 094301 (2003).

[2] K. Masuda-Jindo, S. R. Nishitani and V. V. Hung, Phys. Rev. B70, 184122 (2004).

[3] V. V. Hung, K. Masuda-Jindo and P. H. M. Hanh, J. Phys.: Condens. Matter 18, 283 (2006).

[4] V. V. Hung, J. Lee and K. Masuda-Jindo, J. Phys. Chem. Solids, 67, 682 (2006).

[5] P. E. A. Turchi, A. Gonis, V. Drchal and J. Kudrnocsky, Phys. Rev. B64, 085112 (2001).

[6] P. E. A. Turchi, V. Drchal, J. Kudmocský, C. Colinet, Larry Kaufman and Zi-Kui Liu, Phys. Rev. B71, 094206 (2005).

[7] V. L. Moruzzi, J. F. Janak and K. Schwarz, Phys. Rev. B37, 790 (1988).

[8] R. Kikuchi, Phys, Rev. 81, 988 (1951).

[9] R. Kikuchi and K. Masuda-Jindo, Comp. Mat. Sci. 8, 1 (1997).

[10] Y. S. Touloukian, R. K. Kirby, R. E. Taylor, and P. D. Desai, Thermophysical properties of Matter ( Thermal Expansion-Metallic Elements and Alloys, Vol. 12) (Plenum Press, New York, 1975).

[11] R. E. Cohen and O. Gülseren, Phys. Rev. B63, 224101 (2001).

[12] T. Horiuchi, S. Takizawa, T. Suzuki and T. Mohri, Metall. Mater. Trans. 26, 11 (1995).