First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM 3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)

Intermetallics

Volumn 28, Issue , 2012, Pages 16-24

  Xing, Weiwei ^a   Chen, Xing Qiu ^a   Li, Dianzhong ^a   Li, Yiyi ^a   Fu, C L ^b   Meschel, S V ^c   Ding, Xueyong ^d  

^a INSTITUTE OF METAL RESEARCH   (China)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c ILLINOIS INSTITUTE OF TECHNOLOGY   (United States)

^d NORTHEASTERN UNIVERSITY   (China)

Author keywords

A. Intermetallics; B. Thermodynamic and thermochemical properties; E. Ab initio calculations

Indexed keywords

BOLTZMANN CONSTANTS; COHESIVE ENERGIES; E. AB-INITIO CALCULATIONS; EMPIRICAL RELATIONSHIPS; ENTHALPIES OF FORMATION; EXPERIMENTAL DATA; FIRST-PRINCIPLES STUDY; FORMATION ENTHALPY; LOCAL DENSITY FUNCTIONAL; PLATINUM GROUP ELEMENTS; STRUCTURAL PHASE STABILITY; STRUCTURAL STABILITIES; THERMODYNAMIC AND THERMOCHEMICAL PROPERTIES;

CALCULATIONS; ENTHALPY; HAFNIUM; INTERMETALLICS; IRIDIUM; OSMIUM; PHASE STABILITY; PLATINUM; REFRACTORY MATERIALS; RHODIUM; ZIRCONIUM;

RHODIUM COMPOUNDS;

EID: 84863204023     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2012.03.033     Document Type: Article

References (90)

1. D.G. Pettifor, and A.H. Cottrell Electron theory in alloy design 1992 Alden Press Oxford, United Kingdom
2. A. Franceschetti, and A. Zunger Nature (London) 402 1999 60
3. G.H. Jhannesson, T. Bligaard, A.V. Ruban, H.L. Skriver, K.W. Jacobsen, and J.K. Nrskov Phys Rev Lett 88 2002 255506
4. R. Ferro, G. Cacciamani, and G. Borzone Intermetallics 11 2003 1081
5. W. Hume-Rothery, G.M. Mabbot, and K.M. Channel-Evans Philos Trans R Soc London Ser A 1 1934 233
6. J.C. Phillips, and J.A. Van Vechten Phys Rev Lett 30 1973 220 223
7. J.R. Chelikowsky, and J.C. Phillips Phys Rev Lett 39 1977 1687 1691
8. Darken LS, Gurry FW. Proceeding of the symposium theory of alloys phase formation, New Orleans 1979, eds. by L.D.Bennet (American Society for Metals, Metals Park, OH, 1979).
9. A.R. Miedema, A.K. Niessen, F.R. de Boer, R. Boom, and W.C.M. Matten Cohesion in metals: transition metal alloys 1989 North-Holland, Amsterdam
10. X.-Q. Chen, W. Wolf, R. Podloucky, and P. Rogl Intermetallics 12 2004 59
11. X.-Q. Chen, V.T. Witusiewicz, R. Podloucky, P. Rogl, and F. Sommer Acta Mater 51 2003 1239
12. X.-Q. Chen, W. Wolf, R. Podloucky, and P. Rogl J Alloys Compd 383 2004 228
13. X.-Q. Chen, W. Wolf, R. Podloucky, and P. Rogl Phys Rev B 76 2007 092102
14. J. Hafner J Comput Chem 29 2008 2044
15. J.C. Schön, and M. Jansen Int J Mat Res 100 2009 135
16. J.C. Gachon, N. Selhaoui, B. Aba, and J. Hertz J Phase Equ 13 1992 506
17. L. Topor, and O.J. Kleppa J Chem Thermodyn 16 1984 993
18. Q. Guo, and O.J. Kleppa J Alloys Compd 321 2001 169
19. S.V. Meschel, and O.J. Kleppa J Alloys Compd 297 2000 162
20. G. Kresse, and J. Hafner Phys Rev B 48 1993 13115
21. G. Kresse, and J. FurthmÄuller Comput Mater Sci 6 1996 15
22. G. Kresse, and J. FurthmÄuller Phys Rev B 54 1996 11169
23. P.E. Blöchl Phys Rev B 50 1994 17953
24. G. Kresse, and D. Joubert Phys Rev B 59 1999 1758
25. J.P. Perdew, and Y. Wang Phys Rev B 45 1992 13244
26. H.J. Monkhorst, and J.D. Pack Phys Rev B 13 1976 5188
27. P. Villars, and L.D. Calvert Person's handbook of crystallographic data for intermetallic phases 1989 ASM Metals Park, OH
28. T.G. Mazhuga, V.M. Danilenko, T.Ya. Velikanova, and E.L. Semenova Calphad 22 1998 59 67
29. R.M. Waterstrat, A. Shapiro, and A. Jeremie J Alloys Compd 290 1999 63 70
30. M. Nishida, T. Hara, Y. Morizono, A. Ikeya, H. Kijima, and A. Chiba Acta Materialia 45 1997 4847 4853
31. K. Mahdouk, and J.-C. Gachon J Alloys Compd 278 1998 185 189
32. T. Biggs, L.A. Cornish, M.J. Witcomb, and M.B. Cortie J Alloys Compd 375 2004 120 127
33. N.I. Taluts, A.V. Dobromyslov, and V.A. Elkin J Alloys Compd 282 1999 187 196
34. J.L. Jorda, L. Graf, L. Schellenberg, J. Muller, K. Cenzual, and J.C. Gachon J Less Common Metals 136 1988 313 328
35. N.I. Taluts, and A.V. Dobromyslov J Alloys Compd 305 2000 194 201
36. N.I. Taluts, and A.V. Dobromyslov J Alloys Compd 298 2000 181 189
37. P.R. Alonso, D.E. Arias, and L.M. Gribaudo Scripta Materialia 44 2001 429 434
38. J. Jung, G. Ghosh, and G.B. Olson Acta Mater 51 2003 6341
39. H. Okamoto Phase diagrams for binary alloys 2000 ASM international Materials Park (OH)
40. J.C. Gachon, J. Charles, and J. Hertz Calphad 9 1985 29
41. Y. Tamminga, B. Barkman, and F.R. de Boer Solid State Commun 12 1973 731 735
42. A. Raman, and K. Schubert Zeitschrift fÄur Metallkunde 55 1964 704 710
43. L. Topor, and O.J. Kleppa J Less-Common Metals 135 1987 67 75
44. H.C. Donkersloot, and J.H.N. Van Vucht J Less-Common Metals 20 1970 83 91
45. P. Mikusik, and S. Pick Solid State Commun 86 1993 467 469
46. A.E. Dwight, R.A. Conner Jr., and J.W. Downey Acta Crystallogr 18 1965 835 839
47. R. Kuentzler, and R.M. Waterstrat J Less-Common Metals 125 1986 261 275
48. R. Kuentzler, and R.M. Waterstrat Solid State Commun 54 1985 517 524
49. R. Kuentzler, and R.M. Waterstrat Solid State Commun 68 1988 85 91
50. L.A. Bendersky, J.K. Stalick, R. Portier, and R.M. Waterstrat J Alloys Compd 236 1996 19 25
51. A.E. Dwight Transactions of the American Institute of Mining Metallurgical Petroleum Eng 215 1959 283 286
52. V.N. Eremenko, E.L. Semenova, T.D. Shtepa, and J.V. Kudrjavtsev Dopovidi Akademii Nauk Ukrains'koi RSR, Seriya A 1978 Fiziko-Matematichni ta Tekhnichni Nauki pp. 943-945
53. E.L. Semenova, and Y.V. Kudryavtsev J Alloys Compd 203 1994 165 168
54. E. Raub, and E. Raoschel Zeitschrift für Metallkunde 57 1966 546 551
55. G.N. Derry, and P.N. Ross Solid State Commun 52 1984 151 154
56. H. Schulz, K. Ritapal, W. Bronger, and W. Klemm Z fuer Anorganische Allgemeine Chem 358 1968 299 313
57. J.L. Jorda, T. Graf, L. Schellenberg, J. Muller, K. Cenzual, and J.C. Gachon J Less-Common Metals 136 1988 313 328
58. S.S. Yi, B.H. Chen, and H.F. Franzen J Less-Common Metals 143 1988 243 250
59. E. Stolz, and K. Schubert Zeitschrift für Metallkunde 53 1962 433 444
60. V.N. Kuznetsov, G.P. Zhmurko, and E.M. Sokolovskaya J Less-Common Metals 163 1990 1 8
61. K. Schubert, S. Bhan, T.K. Biswas, K. Frank, and P.K. Panday Naturwissenschaften 55 1968 542 543
62. X.-Q. Chen, and R. Podloucky Calphad 30 2006 266
63. M.I. Copeland, and D. Goodrich J Less-Common Metals 18 1969 347 355
64. P.J. Meschter, and W.L. Worrell Metallurgical Trans Sect A: Phys Metall Mater Sci 8 1977 503 509
65. Eremenko VN, Shtepa TD, Semenova EL. Russian Metallurgy, translated from Izvestiya Akademii Nauk SSSR, Metally (1971), 4, pp. 147-149.
66. D.D. Gulamova, M.V. Raevskaya, I.G. Sokolova, F.S. Litvak, and E.M. Sokolovskaya Moscow University Chemistry Bulletin, translated from Vestnik Moskovskogo Universiteta, Khimiya vol. 27 1972 96-99
67. E. Raub, and E. RÄoschel Zeitschrift für Metallkunde 59 1968 112 114
68. G. Bihlmayer, R. Eibler, and A. Neckel Phys Rev B 50 1994 13113 13117
69. K. Schubert, A. Raman, and W. Rossteutscher Naturwissenschaften 51 1964 506 507
70. B. Erdmann, and C. Keller Inorg Nucl Chem Lett 7 1971 675 683
71. N. Selhaoui, J.C. Gachon, and J. Hertz J Alloys Compd 204 1994 157 164
72. A.K. Sinha Trans Metallurgical Soc AIME 245 1969 237 240
73. I.R. Harris, and M. Norman J Less-Common Metals 22 1970 127 130
74. Eremenko VN, Semenova EL, Shtepa TD. Russian Metallurgy, translated from Izvestiya Akademii Nauk SSSR, Metally (1980), 5, pp. 210-213.
75. L. Topor, and O. Kleppa J. Metall Trans A 19 1988 1061 1066
76. Q. Guo, and O.J. Kleppa J Alloys Compd 266 1998 224
77. L. Topor, and O.J. Kleppa Z Metallkd 77 1986 633 636
78. L. Topor, and O.J. Kleppa J Chem Thermodyn 20 1988 1271 1282
79. L. Topor, and O.J. Kleppa Metall Trans A 19 1988 1827 1831
80. J. Balun, and G. Inden Intermetallics 14 2006 260 271
81. S.V. Meschel, X.Q. Chen, O.J. Kleppa, and P. Nash Calphad 33 2009 55
82. X.-Q. Chen, C.L. Fu, and J. Morris Intermetallics 18 2010 998
83. S.A. Shabalovskaya Solid State Commun 70 1989 23 26
84. K. Mahdouk, B. Sundman, and J. Gachon J Alloys Compd 241 1996 199 209
85. C. Kittel Introduction to solid state physics 1996 John Wiley & Sons Ltd. New York
86. C. Li, and P. Wu Chem Mater 14 2002 4833 4836
87. F. Guinea, H. Rose James, R. Smith John, and J. Ferrante Appl Phys Lett 44 1984 53 55
88. J.H. Rose, J. Ferrante, and J.R. Smith Phys Rev Lett 47 1981 675 679
89. J. Ferrante, J.R. Smith, and J.H. Rose Phys Rev B 25 1982 1419 1427
90. J. Ferrante, J.R. Smith, and J.H. Rose Phys Rev B 28 1983 1835 1842