Ab-initio calculation of enthalpies of formation of intermetallic compounds and enthalpies of mixing of solid solutions

Intermetallics

Volumn 11, Issue 11-12 SPEC. ISS, 2003, Pages 1095-1102

  Colinet, C ^a  

^a UNIV GRENOBLE ALPES   (France)

Author keywords

A. Aluminides, miscellaneous; B. Thermodynamic and thermochemical properties; E. Ab initio calculations; Trialuminides

Indexed keywords

COMPOSITION; ENTHALPY; MIXING; SOLID SOLUTIONS;

EQUIATOMIC COMPOSITION;

INTERMETALLICS;

EID: 0142184950     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0966-9795(03)00147-X     Document Type: Conference Paper

References (96)

1. Meschel S.V., Kleppa O.J. J. Alloys Compd. 321:2001;183.
2. Guo Q., Kleppa O.J. J. Alloys Compd. 321:2001;169-182.
3. Hohenberg P., Kohn W. Phys Rev. 136:1964;B864.
4. Kohn W., Sham L.J. Phys. Rev. 140A:1965;1133.
5. Perdew J.P., Wang Y. Phys Rev B. 45:1992;13244.
6. Hafner J. Pettifor D.G., Cottrell A.H. Electron theory in alloy design. 1992;44 The Institute of Materials, London.
7. Anderson O.K. Phys Rev B. 12:1975;3060.
8. Jansen H.J.F., Freeman A.J. Phys. Rev. B. 30:1984;561.
9. Williams A.R., Kübler J.R., Gelatt C.D. Phys Rev B. 19:1979;6094.
10. Methfessel M. Phys Rev B. 38:1988;1537.
11. Methfessel M., Rodriguez C.O., Andersen O.K. Phys. Rev. B. 40:1989;2009.
12. Methfessel M., van Schilfgaarde M. Phys. Rev. B. 48:1993;4937.
13. Finnis M.W. Pettifor D.G., Cottrell A.H. Electron theory in alloy design. 1992;10 The Institute of Materials, London.
14. Hafner J. Acta Mater. 48:2000;71.
15. Fernando G.W., Davenport J.W., Watson R.E., Weinert M. Phys Rev B. 40:1989;2757.
16. Kresse G., Furthmüller J. Phys. Rev. B. 54:1996;11169.
17. Kresse G., Furthmüller J. Comput Mat Sci. 6:1996;15.
18. Kresse G., Hafner J. J. Phys.: Condens. Matter. 6:1994;8245.
19. Vanderbilt D. Phys. Rev. B. 41:1990;7892.
20. Asta M., Johnson D.D. Comput Mat Sci. 8:1997;64.
21. Asta M., Hoyt J.H. Acta Mater. 48:2000;1089-1096.
22. Nguyen Manh D., Pettifor D.G. Intermetallics. 7:1999;1095.
23. Zou J., Fu C.L. Phys Rev B. 51:1995;2115.
24. Wolverton C. Acta Mater. 49:2001;3129.
25. Müller T.S., Wang L.W., Zunger A., Wolverton C. Phys. Rev. B. 60:1999;16448.
26. Wolverton C., Ozolins V. Phys. Rev. Lett. 86:2001;5518.
27. Watson R.E., Weinert M. Phys Rev B. 58:1998;5981.
28. Lechermann F., Welsch F., Elsässer C., Ederer C., Fähnle M., Sanchez J.M.et al. Phys Rev B. 65:2002;132104.
29. Carlsson A.E., Meschter P.J. J. Mater. Res. 4:1989;1060.
30. Colinet C., Pasturel A. Phys Rev B. 64:2001;205102.
31. Sluiter M., de Fontaine D., Guo X.Q., Podloucky R., Freeman A.J. Phys. Rev. B. 42:1990;10460.
32. Sluiter M.H.F., Watanabe Y., de Fontaine D., Kawazoe Y. Phys. Rev. B. 53:1996;6137.
33. Das G.P., Arya A., Banerjee S. Intermetallics. 4:1996;625.
34. Banerjee S., Arya A., Das G.P. Acta Mater. 45:1997;601.
35. Watson R.E., Weinert M., Alatalo M. Phys Rev B. 65:2001;0114103.
36. Xu J.H., Freeman A.J. Phys. Rev. B. 40:1989;11927.
37. Nicholson D.M., Schneibel J.H., Shelton W.A. Mat Res Symp Proc. 186:1991;229.
38. Xu J.H., Freeman A.J. J. Mater. Res. 6:1991;1188.
39. Nguyen Manh D., Pettifor D.G., Shao G., Miodownik A.P., Pasturel A. Phil Mag A. 74:1996;1385.
40. Colinet C., Pasturel A., Nguyen Manh D., Pettifor D.G., Miodownik P. Phys Rev B. 56:1997;552.
41. Hackenbracht D., Kübler J.J. Phys F: Metal Phys. 10:1980;427.
42. Xu J.H., Oguchi T., Freeman A. J Phys. Rev. B. 36:1987;4186.
43. Lu Z.W., Wei S.H., Zunger A., Frota-Pessoa S., Ferreira L.G. Phys Rev B. 44:1991;512.
44. Pasturel A., Colinet C., Paxton A.T., van Schilfgaarde M.J. Phys Condens Matter. 4:1992;945.
45. Lechermann F., Fähnle M. Phys. Rev. B. 63:2000;12104.
46. Lechermann F., Fähnle M. Phys. Stat. Sol. B. 224:2001;R4.
47. Fu C.L. J. Mater. Res. 5:1990;971.
48. Xu J.H., Freeman A. J Phys Rev B. 41:1990;12553.
49. Nicholson D.M., Schneibel J.H., Shelton W.A. Mat Res Symp Proc. 186:1991;229.
50. Asta M., Foiles S.M., Quong A.A. Phys Rev B. 57:1998;11265.
51. Asta M., Ozolins V. Phys Rev B. 64:2001;094104.
52. Bester G., Fähnle M. J. Phys.: Condens. Matter. 13:2001;11551.
53. Vajeeston P., Vidya R., Ravindran P., Fjellvag H., Kjekshus A., Skjeltorp A. Phys Rev B. 65:2002;075101.
54. Chubb S.R., Papaconstantopoulos D.A., Klein B.M. Phys Rev B. 38:1988;12120.
55. Nicholson D.M., Stocks G.M., Temmerman W.M., Sterne P., Pettifor D.G. Mat Res Symp Proc. 133:1989;17.
56. Hong T., Watson-Yang T.J., Freeman A.J., Oguchi T., Xu J.H. Phys Rev B. 41:1990;12462.
57. Hong T., Watson-Yang T.J., Guo X.Q., Freeman A.J., Oguchi T., Xu J.H. Phys Rev B. 43:1991;1940-1947.
58. Asta M., de Fontaine D., van Schilfgaarde M., Sluiter M., Methfessel M. Phys Rev B. 46:1992;5055.
59. Asta M., de Fontaine D., van Schilfgaarde M. J. Mater. Res. 8:1993;2554.
60. Tseng W.T., Stark J.P. Phil Mag B. 70:1994;919-926.
61. Amador C., Hoyt J.J., Chakoumakos B.C., de Fontaine D. Phys. Rev. Lett. 74:1995;4995.
62. Zou J., Fu C.L., Yoo M.H. Intermetallics. 3:1995;265.
63. Colinet C, Pasturel A Intermetallics 2002;10:751-64.
64. Krajci M., Hafner J. J. Phys.: Condens. Matter. 14:2002;1865.
65. Lindbaum A., Hafner J., Gratz E., Heathman S. J Phys Condens Matter. 10:1998;2933.
66. Alatalo M., Weinert M., Watson R.E. Phys Rev B. 57:1998;R2009.
67. Colinet C., Pasturel A. J. Alloys Compd. 319:2001;154.
68. Clouet E., Sanchez J.M., Sigli C. Phys Rev B. 65:2002;094105.
69. Johannesson G.H., Bligaard T., Ruban A.V., Skriver H.L., Jacobsen K.W., Norskov J.K. Phys. Rev. Lett. 88:2002;255506.
70. Massalski TB. In: Binary alloy phase diagrams, 2nd ed. Materials Park, OH: ASM International, 1990.
71. Braun J., Ellner M. Metall Mater Trans. 32A:2001;1037.
72. Palm M., Zhang L.C., Stein F., Sauthoff G. Intermetallics. 10:2002;523.
73. de Boer FR, Boom R, Mattens WCM, Miedema AR, Niessen AK. In: de Boer FR, Pettifor DG, editors. Cohesion in metals, Transition metal alloys, North-Holland 1988.
74. Desai P.D. J. Phys. Chem. Ref. Data. 16:1987;109.
75. Meschel SV, Kleppa OJ. In: Faulkner JS Jordan RG, editors. Metallic alloys: experimental and theoretical perspectives. Kluwer Academic Publishers, Nato Asi Ser E. Vol. 256. 1994, p. 103.
76. Jung W.G., Kleppa O.J. Metall Trans. 23B:1992;53.
77. Jung W.G., Kleppa O.J., Topor L.J. Alloys Compd. 176:1991;309.
78. Meschel S.V., Kleppa O.J. J. Alloys Compd. 197:1993;75.
79. Connolly J.W.D., Williams A.R. Phys. Rev. B. 27:1983;5169.
80. de Fontaine D. Solid State Physics. 47:1994;33.
81. Zunger A. In: Turchi PEA, Gonis A, editors. Statics and dynamics of alloy phase transformations, eds NATO ASI Series, Vol. 319. New York: Plenum Press; 1994. p. 361.
82. Sanchez J.M., Ducastelle F., Gratias D. Physica. 128A:1984;334.
83. Garbulsky G.D., Ceder G. Phys Rev B. 51:1995;67.
84. Laks D.B., Ferreira L.G., Froyen S., Zunger A. Phys. Rev. B. 46:1992;12587.
85. Kikuchi R. Phys Rev. 79:1950;718.
86. de Fontaine D, Kikuchi R. In: Carter GC, editor. Applications of phase diagrams in metallurgy and ceramics, NBS Publication N° SP-496, 1977, p. 999.
87. Gratias D., Sanchez J.M., de Fontaine D. Physica. 113A:1982;315.
88. Sanchez J.M., de Fontaine D. Phys Rev B. 21:1980;216.
89. de Fontaine D. Solid State Physics. 34:1979;73.
90. Inden G, Pitsch W. In: Haasen P, editor. Materials science and technology, Vol. 5, New York: VCH, Weinheim, 1991. p. 497.
91. Binder K. In: Binder K, editor. Monte-Carlo methods in statistical physics. Berlin: Springer, 1986.
92. Binder K. In: Turchi PEA, Gonis A, editors. Statics and dynamics of alloy phase transformations, eds NATO ASI Series, New York: Plenum Press, 1994. Vol. 319. p. 467.
93. Sluiter M., Esfarjini K., Kawazoe Y. Phys. Rev. Lett. 75:1995;3142.
94. Tounier S., Vinet B., Pasturel A., Ansara I., Desré P.J. Phys. Rev. B. 57:1998;3340.
95. Berne C., Pasturel A., Sluiter M., Vinet B. Phys. Rev. Lett. 83:1999;1621.
96. Berne C., Sluiter M., Kawazoe Y., Pasturel A. J. Phys.: Condens. Matter. 13:2001;9433.