First-principles calculations of structural energetics of Cu-TM (TM = Ti, Zr, Hf) intermetallics

Acta Materialia

Volumn 55, Issue 10, 2007, Pages 3347-3374

  Ghosh, G ^a  

^a Northwestern University   (United States)

Author keywords

Ab initio electron theory; Calphad; Copper alloys; Crystal structure; Elastic properties

Indexed keywords

COPPER ALLOYS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELASTICITY; ELECTRONIC DENSITY OF STATES; LATTICE CONSTANTS; MOLECULAR STRUCTURE; TITANIUM COMPOUNDS; ZIRCONIUM COMPOUNDS;

AB INITIO ELECTRON THEORY; CALPHAD; FIRST PRINCIPLES METHOD; HEAT OF FORMATION; STRUCTURAL ENERGETICS; UNIT CELL;

INTERMETALLICS;

EID: 34247610418     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2007.01.037     Document Type: Article

References (122)

1. Wang W.H., Dong C., and Shek C.H. Mater Sci Eng R 44 (2004) 45
2. Ghosh G. J Mater Res 9 (1994) 598
3. Inoue A. Acta Mater 48 (2000) 279
4. Inoue A., Zhang W., Zhang T., and Kurosaka K. Acta Mater 49 (2001) 2645
5. Louzguine D.V., Kato H., and Inoue A. Appl Phys Lett 84 (2004) 1088
6. Inoue A., Shea B., and Takeuchi A. Mater Trans 47 (2006) 1275
7. Jia F., Zhang W., and Inoue A. Mater Trans 47 (2006) 1922
8. Inoue A., Fan C., and Takeuchi A. Mater Sci Forum 307 (1999) 1
9. Raman A., and Schubert K. Z Metalkde 56 (1965) 99
10. Dreizler R.M., and Gross E.K.U. Density functional theory: an approach to the quantum many-body problem (1990), Springer-Verlag, Berlin
11. Wolverton C. Acta Mater 49 (2001) 3129
12. Watson R.E., and Weinert M. Solid State Phys 56 (2001) 1
13. Ravi C., and Wolverton C. Acta Mater 52 (2004) 4213
14. Ghosh G., and Asta M. Acta Mater 53 (2005) 3225
15. Ghosh G., Delsante S., Borzone G., Asta M., and Ferro R. Acta Mater 54 (2006) 4977
16. Kaufman L., and Bernstein H. Computer calculation of phase diagrams (1970), Academic Press, New York
17. Burton B.P., Dupin N., Fries S.G., Grimvall G., Guillermet A.F., Miodownik P., et al. Z Metallkd 92 (2001) 514
18. Kaufman L., Turchi P.E.A., Huang W., and Liu Z.K. Calphad 25 (2002) 419
19. Ghosh G., van de Walle A., Asta M., and Olson G.B. Calphad 26 (2002) 491
20. Wolverton C., Yan X.Y., Vijayaraghavan R., and Ozolins V. Acta Mater 50 (2002) 2187
21. Zhong Y., Wolverton C., Chang Y.A., and Liu Z.K. Acta Mater 52 (2004) 2739
22. van de Walle A., and Ceder G. Rev Mod Phys 74 (2002) 11
23. Sundman B., and Ågren J. J Phys Chem Solids 2 (1981) 297
24. Murray J.L. Bull Alloy Phase Diagrams 4 (1983) 81
25. Murray J.L. In: Subramanian P.R., Chakraborty D.J., and Laughlin D.E. (Eds). Phase diagrams binary copper alloys (1994), ASM International, Materials Park (OH) 447
26. Yamane T., Nakajima S., Araki H., Minamino Y., Saji S., Takahashi J., et al. J Mater Sci Lett 13 (1994) 162
27. Oliker V., Mamonova A.A., and Shaposhnikova T.I. Powder Metall Met Ceram 35 (1996) 173
28. Nagarjuna S., and Sarma D.S. Scr Mater 41 (1999) 359
29. Knights R., and Wilkes P. Acta Met 21 (1973) 1503
30. Laughlin D.E., and Cahn J.W. Scripta Met 8 (1974) 75
31. Laughlin D.E., and Cahn J.W. Acta Met 23 (1975) 329
32. Karlsson N. J Inst Met 79 (1951) 391
33. Karlsson U., and Wassermann G. Z Metallkde 53 (1962) 153
34. Eremenko V.N., Buyanov Y.I., and Prima S.B. Sov Powder Met 6 (1966) 494
35. Van Vucht J.H.N. J Less-Common Met 11 (1966) 308
36. Pfeifer H.U., Bhan S., and Schuber K. J Less-Common Met 14 (1968) 291
37. Sinha A.K. Trans AIME 245 (1969) 237
38. Vaidyanathan T.K., and Mukherjee K. Mater Sci Eng 24 (1976) 143
39. Ecob R.C., Bee J.V., and Ralph B. Phys Stat Sol (a) 52 (1979) 201
40. Schubert K., Meissner H.G., and Rossteutscher W. Naturwissenchaften 51 (1964) 507
41. Schubert K. Z Metallkde 56 (1965) 197
42. Ence E., and Margolin H. Trans AIME 221 (1961) 320
43. Mueller M.H., Nevitt M.V., and Knott H.W. Trans AIME 224 (1962) 611
44. Mueller M.H., and Knott H.W. Trans AIME 227 (1963) 674
45. Blenkinsop P.A., and Goosey R.E. In: Jaffee R.I., and Promisel N.E. (Eds). Sci technol appl titanium, proceedings of international conference (1970), ASM International, Materials Park (OH) 783
46. Raub E., Walter P., and Engel M. Z Metallkde 43 (1952) 112
47. Giessen B.C., and Szymanski D. J Appl Crystallogr 4 (1971) 257
48. Buschow K.H.J. Acta Met 31 (1983) 155
49. Villars P., and Calvert L.D. Pearson's handbook of crystallographic data for intermetallic phases Vol. III (1991), ASM International, Materials Park (OH) 3021
50. van Loo F.J.J., Bastin G.F., and Leenen A.J.H. J Less-Common Met 57 (1978) 111
51. Arita M., Kinaka R., and Someno M. Metall Trans A 10A (1979) 529
52. Kleppa O.J., and Watanabe S. Metall Trans B 13B (1982) 391
53. Colinet C., Pasturel A., and Buschow K.H.J. J Alloys Compd 247 (1997) 15
54. Kaufman L. Calphad 2 (1978) 117
55. Murray J.L. In: Massalski T.B., Pearson W.B., Bennett L.H., and Chang Y.A. (Eds). Noble Metal Alloys (1985), The Metallurgical Society, Warrendale (PA) 289
56. Saunders N. Calphad 9 (1985) 297
57. Kumar K.C.H., Ansara I., Wollants P., and Delaey L. Z Metallkde 87 (1996) 666
58. Arias D., and Abriata J.P. Bull Alloy Phase Diagrams 11 (1990) 452
59. Arias D., and Abriata J.P. In: Subramanian P.R., Chakraborty D.J., and Laughlin D.E. (Eds). Phase diagrams binary copper alloys (1994), ASM International, Materials Park (OH) 497
60. von Hillmann G., and Hofmann W. Z Metallkde 56 (1956) 279
61. Perry A.J., and Hugi W. J Less-Common Met 100 (1972) 378
62. Glimois J.L., Forey P., and Feron J.L. J Less-Common Met 113 (1985) 213
63. Forey P., Glimois J.L., and Feron J.L. J Less-Common Met 124 (1985) 21
64. Bsenko L. J Less-Common Met 40 (1975) 365
65. Gabathuler J.P., White P., and Parthé E. Acta Crystallogr B 31 (1975) 608
66. Bsenko L. Acta Crystallogr B 32 (1976) 2220
67. Carvalho E.M., and Harris I.M. J Mater Sci 15 (1980) 1224
68. Nevitt M. Trans AIME 224 (1962) 195
69. Allibone T.E., and Sykes C. J Inst Met 39 (1928) 176
70. Pogodin S.A., and Shumova I.S. Izv Sek Fiz-Khim Anal 13 (1940) 225
71. Raub E., and Engel M. Z Metallde 39 (1948) 172
72. Lundin C.E., McPerson D.J., and Hansen M. Trans AIME 197 (1953) 273
73. Donachie Jr. M.J. J Inst Met 92 (1963-64) 180
74. Karlsson N. J Inst Met 79 (1951) 404
75. Kneller E., Khan Y., and Gorres U. Z Metallkde 77 (1986) 43
76. Braga M.H., Melheiros L.F., Castro F., and Soares D. Z Metallkde 89 (1998) 541
77. Koval Y.N., Firstov G.S., and Kotka A.V. Scripta Met Mater 27 (1992) 1611
78. Schryvers D., Firstov G.S., Seo J.W., van Humbeeck J., and Koval Y.N. Scripta Mater 36 (1997) 1119
79. Ansara I., Pasturel A., and Buschow K.H.J. Phys Status Solidi (a) 69 (1982) 447
80. Zeng K.J., Hämäläinen M., and Lukas H.L. J Phase Equilib 15 (1994) 577
81. Wang N., Li C., Du Z., Wang F., and Zhang W. Calphad 30 (2006) 461
82. Subramanian P.R., and Laughlin D.E. Bull Alloy Phase Diagrams 9 (1988) 51
83. Subramanian P.R., and Laughlin D.E. In: Subramanian P.R., Chakraborty D.J., and Laughlin D.E. (Eds). Phase diagrams binary copper alloys (1994), ASM International, Materials Park (OH) 200
84. Markiv V.Y., Petkov V.V., Storozhenko A.I., and Ivachenko V.G. Russ Met 2 (1974) 123
85. van Essen R.M., and Buschow K.H.J. J Less-Common Met 64 (1979) 277
86. Subramanian P.R., and Laughlin D.E. Bull Alloy Phase Diagrams 9 (1988) 316
87. Liang D., and Liu Y. J Alloys Compd 426 (2006) 101
88. Kresse G., and Hafner J.J. Phy Rev B 49 (1994) 14251
89. Kresse G., and Furthmüller J. Phy Rev B 54 (1996) 11169
90. Kresse G., and Furthmüller J. Comput Mater Sci 6 (1996) 15
91. Vanderbilt D. Phys Rev B 41 (1990) 7892
92. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic structure of solids '91 (1991), Akademie Verlag, Berlin 11
93. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1976) 5188
94. Methfessel M., and Paxton A.T. Phys Rev B 40 (1989) 3616
95. Blöchl P.E. Phys Rev B 50 (1994) 17953
96. Marsman M., and Kresse G. J Chem Phys 125 (2006) 104101
97. Wimmer E., Krakauer H., Weinert M., and Freeman A.J. Phys Rev B 24 (1981) 864
98. Kresse G., and Joubert D. Phys Rev B 59 (1999) 1758
99. Vinet P., Rose J.H., Ferrante J., and Smith J.R. J Phys: Condens Matter 1 (1989) 1941
100. Mehl M.J., Klein B.M., and Papaconstatopolous K. In: Westbrook J.H., and Fleischer R.L. (Eds). Intermetallic compounds: principles vol. I (1994), John Wiley & Sons, New York 195
101. Fast L., Wills J.M., Johansson B., and Eriksson O. Phys Rev B 51 (1995) 17431
102. Straumanis M.E., and Yu L.S. Acta Crystallogr Sec A 25A (1969) 676
103. Schmitz-Prangle N., and Dünner P. Z Metallkde 59 (1968) 377
104. Ross R.G., and Hume-Rothery W. J Less-Common Met 5 (1963) 258
105. Goldak J., Lloyd L.T., and Barrett. Phys Rev 144 (1966) 478
106. Russel R.B. J Met 6 (1954) 1045
107. Overton Jr. W.C., and Gaffney J. Phys Rev 98 (1955) 969
108. Steinberg D.J. J Phys Chem Solids 43 (1982) 1173
109. Dewaele A., Loubyere P., and Mezouar M. Phys Rev B 70 (2004) 094112
110. Fisher E.S., and Ranken C.J. Phys Rev 135 (1964) A482
111. Errandonea Y., Meng Y., Somayazulu M., and Häusermann D. Physica B 355 (2004) 116
112. Bercegeay C., and Bernard S. Phys Rev B 72 (2005) 214101
113. Wallace D.C. Thermodynamics of crystals (1972), Wiley, New York
114. Dinsdale A. Calphad 15 (1991) 317
115. Andersson J.O., Helander T., Höglund L., Shi P.F., and Sundman B. Calphad 26 (2002) 273
116. Craievich P.J., Weinert M., Sanchez J.M., and Watson R.E. Phys Rev Lett 72 (1994) 3076
117. Grimvall G. Ber Bunsen Phys Chem 102 (1998) 1083
118. Wang Y., Curtarolo S., Jiang C., Arroyave R., Wang T., Ceder G., et al. Calphad 28 (2004) 79
119. Wolverton C., and Ozolins V. Phys Rev Lett 86 (2001) 5518
120. Daams J.L.C., Villars P., and van Vucht J.H.N. Atlas of crystal structure types for intermetallic phases vol. I-IV (1991), ASM International, Materials Park, OH
121. de Boer F.R., Boom R., Mattens W.C.M., and Miedema A.R. Cohesion in metals: transition metal alloys (1998), Elsevier, Amsterdam
122. Pettifor D.G. Solid State Phys 40 (1987) 43