An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg-Li system as test case

Intermetallics

Volumn 21, Issue 1, 2012, Pages 88-96

  Phasha, M J ^a,b   Ngoepe, P E ^a,b  

^a DSI CSIR Nanotechnology Innovation Centre   (South Africa)

^b UNIVERSITY OF LIMPOPO   (South Africa)

Author keywords

B. brittleness and ductility; B. elastic properties; E. ab initio calculations; E. mechanical properties, theory; E. phase stability, prediction

Indexed keywords

BRITTLENESS AND DUCTILITY; E. AB- INITIO CALCULATIONS; E. MECHANICAL; E. PHASE STABILITY, PREDICTION; ELASTIC PROPERTIES;

BINARY ALLOYS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELASTICITY; EQUILIBRIUM CONSTANTS; FRACTURE MECHANICS; LATTICE CONSTANTS; PHASE DIAGRAMS;

PHASE STABILITY;

EID: 80155183211     PISSN: 09669795     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.intermet.2011.09.015     Document Type: Article

References (107)

1. P.Y. Meyer Automotive Eng 1992 89
2. G.S. Cole Mater Sci Forum 419-422 2003 43
3. E. Aghion, B. Bronfin, and D. Eliezer J Mater Process Technol 117 2001 381
4. E. Aghion, B. Bronfin, H. Friedrich, and Z. Rubinovich A.A. Luo, Magnesium technology 2004 2004 TMS (The Minerals, Metals & Materials Society)
5. B.L. Mordike, and T. Ebert Mater Sci Eng A 302 2001 37
6. A.A. Luo JOM 54 2002 42
7. A. Inoue, Y. Kawamura, M. Matsushita, K. Hayashi, and J. Koike J Mater Res 16 2001 1894
8. H. Zhang, S. Shang, J.E. Saal, A. Saengdeejing, Y. Wang, and L.-Q. Chen Intermetallics 17 2009 878
9. S. Ganeshan, S.L. Shang, H. Zhang, Y. Wang, M. Mantina, and Z.-K. Liu Intermetallics 17 2009 313
10. T.L. Chia, M.A. Easton, S.M. Zhu, M.A. Gibson, N. Birbilis, and J.F. Nie Intermetallics 17 2009 481
11. S. Ganeshan, S.L. Shang, Y. Wang, and Z.-K. Liu Acta Materialia 57 2009 3876
12. S. Ganeshan, S.L. Shang, Y. Wang, and Z.-K. Liu J Alloys Compd 498 2010 191
13. Z.-K. Liu, H. Zhang, S. Ganeshan, Y. Wang, and S.N. Mathaudhu Scripta Mater 63 2010 686
14. H. Zhang, S.L. Shang, Y. Wang, A. Saengdeejing, L.Q. Chen, and Z.K. Liu Acta Mater 58 2010 4012
15. F. Yang, J.-W. Wang, J.-L. Ke, Z.-G. Pan, and B.-Y. Tang Phys Status Solidi B 248 2011 2097
16. P.-Y. Tang, L. Wen, Z.-F. Tong, B.-Y. Tang, L.-M. Peng, and W.-J. Ding Comput Mater Sci 50 2011 3198
17. X. Tao, Y. Ouyang, H. Liu, Y. Feng, Y. Du, and Y. He J Alloys Compd 509 2011 6899
18. F.-W. Bach, M. Schaper, and C. Jaschik Mater Sci Forum 419-422 2003 1037
19. J.-S. Leu, C.-T. Chiang, S. Lee, Y.-H. Chen, and C.-L. Chu J Mater Eng Perform 19 2010 1235
20. H. Furuya, S. Matunaga, and N. Kogizo Mater Sci Forum 419-422 2003 261
21. A.A. Luo J.N. Hryn, Magnesium technology 2001 TMS Warrendale, PA 89
22. L.J. Liu, and M. Schlesinger Corros Sci 51 2009 1733
23. I.J. Polmear Light metals: metallurgy of the light metals 3rd ed. 1995 Edward Arnold London
24. R.K. Wyss H. Paris, W.H. Hunt, Advances in magnesium alloys and composites 1988 The Minerals and Metals and Materials Society Warrendale, Pennsylvania 25
25. J.H. Jackson, P.D. Frost, A.C. Loonam, L.W. Eastwood, and C.H. Lorig Metals Trans AIME 185 1949 149
26. W.E. Freeth, and G.V. Raynor J Inst Metals 82 1953 575
27. G. Grube, H.V. Zeppelin, and H. Bumm Ztsch Elektrochemie 40 1934 160
28. W. Hume-Rothery, G.V. Raynor, and E. Butchers J Inst Metals 71 1945 589
29. W.R.D. Jones, and G.V. Hogg J Inst Metals 85 1956-7 255
30. D.W. Levinson Acta Met 3 1955 294
31. F.H. Herbstein, and B.L. Averbach Acta Met 4 1956 407
32. F.H. Herbstein, and B.L. Averbach Acta Met 4 1956 414
33. H. Haferkamp, M. Niemeyer, R. Boehm, U. Holzkkamp, C. Jaschik, and V. Kaese Mater Sci Forum 350/351 2000 31
34. T.B. Massalski Binary alloy phase diagrams 1992 ASM International Metals Park (OH)
35. A. Bialobrzeski, K. Saja, and K. Hubner Arch Foundry Eng 7 2007 11
36. R.Z. Wu, Z.K. Qu, and M.L. Zhang Rev Adv Mater Sci 24 2010 35
37. T.-C. Chang, J.-Y. Wang, C.-L. Chu, and S. Lee Mater Lett 60 2006 3272
38. X. Meng, R. Wu, M. Zhang, L. Wu, and C. Cui J Alloys Compd 486 2009 722
39. R. Wu, and M. Zhang Mater Sci Eng A 520 2009 36
40. Z. Qu, X. Liu, R. Wu, and M. Zhang Mater Sci Eng A 527 2010 3284
41. J. Pezda Adv Manufacturing Sci Technol 33 2009 55
42. M. Furui, C. Xu, T. Aida, M. Inoue, H. Anada, and T.G. Langdon Mater Sci Eng A 410-411 2005 439
43. J. Li, A.H.W. Ngan, and P. Gumbsch Acta Mater 51 2003 5711
44. T. Uesugi, and K. Higashi Mater Sci Forum 488-489 2005 131
45. R.W. Lynch, and L.R. Edwards J Appl Phys 41 1970 5135
46. C.R. Chakravorty Bull Mater Sci 17 1994 733
47. V.P. Mashkovetz, and L.V. Puchkov Zh Prikl Chem 1965 1875
48. C.S. Barett, and O.R. Trautz Trans AIME 175 1948 579
49. E.W. Kelley, and W.F. Hosford Jr. Trans Metall Soc AIME 242 1968 654
50. J.J. Hafner Phys F 6 1976 1243
51. G. Punz, and J. Hafner Z Phys B - Condensed Matter 65 1987 465
52. V.G. Vaks, and A.V. Trefilov J Phys F Met Phys 18 1988 213
53. P.A. Korzhavyi, A.V. Ruban, I.A. Abrikosov, and H.L. Skriver Phys Rev B 51 1995 5773
54. P.T. Salo, and K. Kokko J Phys Condens Mat 5 1993 3325
55. S.S. Rajput, R. Prasad, and R.M. Singru J Phys Condens Mat 5 1993 6419
56. B.R. Sahu Mater Sci Eng B 49 1997 74
57. F. Ducastelle Order and phase stability in alloys F.R. de Boer, D.G. Pettifor, Cohesion and structure series vol. 3 1991 North-Holland Amsterdam
58. P.E.A. Turchi Electronic theories of alloy stability J.H. Westbrook, R.L. Fleischer, Intermetallic compounds: principles and practice vol. 1 1995 John Wiley & Sons, Ltd. New York [chapter 2]
59. T. Uesugi, M. Kohyama, M. Kohzu, and K. Higashi Mater Sci Forum 350-351 2000 49
60. T. Uesugi, M. Kohyama, M. Kohzu, and K. Higashi Mater Trans 42 2001 1167
61. W.A. Counts, M. Friák, D. Raabe, and J. Neugebauer Acta Mater 57 2009 69
62. W.A. Counts, M. Friák, C.C. Battaile, D. Raabe, and J. Neugebauer Phys Stat Sol (b) 245 2008 2630
63. B.C. Anusionwu Physica B 311 2002 272
64. M.J. Phasha, P.E. Ngoepe, H.R. Chauke, D.G. Pettifor, and D. Nguyen-Mann Intermetallics 18 2010 2083
65. C.P. Liang, and H.R. Gong J Alloys Compd 489 2010 130
66. R.H. Taylor, S. Curtarolo, and G.L.W. Hart Phys Rev B 81 2010 024112
67. S. Tanigawa, and M. Doyama J Phys F Metal Phys 2 1972 L95
68. S. Tanigawa, and M. Doyama J Phys F Metal Phys 3 1973 977
69. M.P. Iñiguez, and J.A. Alonso J Phys F Metal Phys 11 1981 2045
70. M.P. Iñiguez, J.A. Alonso, D.J. González, and M.L. Zorita J Phys F Metal Phys 12 1982 1907
71. M.D. Segall, P.L.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark J Phys. Condens Matter 14 2002 2717
72. P. Hohenberg, and W. Kohn Phys Rev 136 1964 B864
73. W. Kohn, and L.J. Sham Phys Rev 140 1965 A1133
74. J.P. Perdew, and Y. Wang Phys Rev B 45 1992 13244
75. J.P. Perdew, K. Burke, and M. Krnzerhof Phys Rev Lett 77 1996 3865
76. H.J. Monkhorst, and J.D. Pack Phys Rev B 13 1976 5188
77. L. Kleinman, and D.M. Bylander Phys Rev Lett 48 1982 1425
78. T.H. Fischer, and J.J. Almlof Phys Chem 96 1992 9768
79. G. Ghosh, and G.B. Olson Acta Mater 50 2002 2655
80. R. Labusch Acta Metall 20 1972 917
81. F.R.N. Nabarro Phil Mag 35 1977 613
82. S. Kamran, K. Chen, and L. Chen Phys Rev B 79 2009 024106
83. M.J. Mehl, B.M. Klein, and D.A. Papaconstantopoulos Intermetallic compounds J.H. Westbrook, R.L. Fleischer, Principles vol. 1 1994 John Wiley & Sons Ltd
84. J.F. Nye Physical properties of crystals 1985 Oxford University Press Oxford
85. R. Hill Proc Phys Soc A 65 1952 349
86. H. Olijnyk, and A.P. Jephcoat J Phys. Condens Matter 12 2000 10423
87. H. Fu, W. Peng, and T. Gao Mater Chem Phys 115 2009 789
88. S. Goumri-Said, and M.B. Kanoun Comput Mater Sci 43 2007 243
89. V. Tvergaard, and J.W. Hutchinson J Am Ceram Soc 71 1988 157
90. J. Hafner Acta Mater 48 2000 71
91. F.E. Hauser, P.R. Landon, and J.E. Dorn Trans ASM 48 1956 986
92. S.R. Agnew, J.A. Horton, and M.H. Yoo Metall Mater Trans A 33 2002 851
93. A. Becerra, and M.J. Pekguleryuz Mater Res 23 2008 3379
94. M.V. Kral, B.C. Muddle, and J.F. Nie Mater Sci Eng A 460-461 2007 227
95. W. Gasior, Z. Moser, and J. Pstruś J Phase Equilibria 19 1998 568
96. H.W. King J Mater Sci 1 1966 79
97. R.W. Cahn Intermetallics 7 1999 1089
98. M.L. Bhatia, and R.W. Cahn Intermetallics 13 2005 474
99. M.L. Bhatia, A.K. Singh, and T.K. Nandy Intermetallics 6 1998 141
100. M.L. Bhatia, A.K. Singh, and T.K. Nandy Intermetallics 4 1996 635
101. O. Coreño-Alonso Intermetallics 14 2006 475
102. O. Coreño-Alonso, and J. Coreño-Alonso Intermetallics 12 2004 117
103. N. Saunders CALPHAD 14 1990 61
104. A.A. Nayeb-Hashemi, J.B. Clark, and A.D. Pelton Bull Alloy Phase Diagrams 5 1984 365
105. A.R. Wazzan, and L.B. Robinson Phys Rev 155 1967 586
106. D. Hardie Acta Metall 19 1971 719
107. S.F. Pugh Philos Mag 45 1954 823