Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys
作者： P. E. A. Turchi , V. Drchal , J. Kudrnovský , C. Colinet , Larry Kaufman
DOI: 10.1103/PHYSREVB.71.094206
关键词: Ab initio 、 CALPHAD 、 Ab initio quantum chemistry methods 、 Electronic structure 、 Perturbation theory 、 Entropy of mixing 、 Phase diagram 、 Isothermal process 、 Thermodynamics 、 Materials science
摘要: … The practical application of this study to phase stability in Mo-Ta-W alloys is tested by … sections of the ternary phase diagram of the Mo-Ta-W system that are compared with the results …
harvard.edu
elsevier.com
sci-hub.se 参考文章(31)
R. Predmore, R.J. Arsenault, Short range order of TaMo B.C.C. alloys Scripta Metallurgica. ,vol. 4, pp. 213- 217 ,(1970) , 10.1016/0036-9748(70)90195-X
Harry C. Allen, The Effect of Nonrigidity on the Line Strengths of Vibrational‐Rotational Transitions Journal of Chemical Physics. ,vol. 22, pp. 83- 85 ,(1954) , 10.1063/1.1739862
J.-O. Andersson, A.Fernandez Guillermet, M. Hillert, B. Jansson, B. Sundman, A compound-energy model of ordering in a phase with sites of different coordination numbers Acta Metallurgica. ,vol. 34, pp. 437- 445 ,(1986) , 10.1016/0001-6160(86)90079-9
A J S Traiber, P E A Turchi, R M Waterstrat, S M Allen, Electronic structure and phase equilibria in ternary substitutional alloys Journal of Physics: Condensed Matter. ,vol. 8, pp. 6357- 6379 ,(1996) , 10.1088/0953-8984/8/35/006
A.T. Dinsdale, SGTE data for pure elements Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 15, pp. 317- 425 ,(1991) , 10.1016/0364-5916(91)90030-N
G Rubin, A Finel, Application of first-principles methods to binary and ternary alloy phase diagram predictions Journal of Physics: Condensed Matter. ,vol. 7, pp. 3139- 3152 ,(1995) , 10.1088/0953-8984/7/16/009
V. L. Moruzzi, J. F. Janak, K. Schwarz, Calculated thermal properties of metals. Physical Review B. ,vol. 37, pp. 790- 799 ,(1988) , 10.1103/PHYSREVB.37.790
Otto Redlich, A. T. Kister, Algebraic Representation of Thermodynamic Properties and the Classification of Solutions Industrial & Engineering Chemistry. ,vol. 40, pp. 345- 348 ,(1948) , 10.1021/IE50458A036
Göran Grimvall, Reconciling ab initio and semiempirical approaches to lattice stabilities Berichte der Bunsengesellschaft für physikalische Chemie. ,vol. 102, pp. 1083- 1087 ,(1998) , 10.1002/BBPC.19981020904
Raymond J. Hawkins, Mark O. Robbins, J. M. Sanchez, Electronic-structure calculations of binary-alloy phase diagrams Physical Review B. ,vol. 33, pp. 4782- 4792 ,(1986) , 10.1103/PHYSREVB.33.4782