Atomistic modelling of TiAl I. Bond-order potentials with environmental dependence

Philosophical Magazine

Volumn 83, Issue 4, 2003, Pages 415-438

  Znam, S ^a   Nguyen Manh, D ^b   Pettifor, D G ^b   Vitek, V ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; ELECTROSTATICS; INTERMETALLICS; STOICHIOMETRY; TRANSITION METALS;

BOND-ORDER POTENTIALS (BOP);

TITANIUM COMPOUNDS;

EID: 0037695743     PISSN: 14786435     EISSN: None     Source Type: Journal    
DOI: 10.1080/0141861021000054601     Document Type: Article

References (106)

1. ACKLAND, G. J., TICHY, G., VITEK, V., and FINNIS, M. W., 1987, Phil. Mag. A, 56, 735.
2. ANDERSEN, O. K., and JEPSEN, O., 1984, Phys. Rev. Lett., 53, 2571.
3. ANDERSEN, O. K., JEPSEN, O., and GLÖTZEL, D., 1985, Highlight of Condensed Matter Theory, edited by F. Bassani, F. Fumi and M. P. Tosi (Amsterdam: North-Holland), p. 59.
4. AOKI, M., 1993, Phys. Rev. Lett., 71, 3842.
5. AOKI, M., and PETTIFOR, D. G., 1993, Mater. Sci. Engng, A176, 19; 1994, Physics of Transition Metals, edited by P. M. Oppeneer and J. Kubler (Singapore: World Scientific), p. 299.
6. AOKI, M., and PETTIFOR, D. G., 1993, Mater. Sci. Engng, A176, 19; 1994, Physics of Transition Metals, edited by P. M. Oppeneer and J. Kubler (Singapore: World Scientific), p. 299.
7. APPEL, F., and WAGNER, R., 1998, Mater. Sci. Engng, R22, 187.
8. CAHN, R. W., 1995, Phil. Trans. R. Soc. A, 351, 497.
9. CARLSSON, A. E., 1991, Phys. Rev. B, 44, 6590.
10. CASTEP 3.9, (Academic version) 1999, Rev. mod. Phys., 64, 1045.
11. COTTRELL, A., 1998, Concepts in the Electron Theory of Alloys (London: Institute of Materials), p. 124.
12. DAW, M. S., and BASKES, M. I., 1984, Phys. Rev. B, 29, 6443.
13. DIMIDUK, D. M., 1998, Intermetallics, 6, 613; 1999, Mater. Sci. Engng, A263, 281.
14. DIMIDUK, D. M., 1998, Intermetallics, 6, 613; 1999, Mater. Sci. Engng, A263, 281.
15. DUESBERY, M. S., and RICHARDSON, G. Y., 1991, CRC Crit. Rev. Solid St. Mater. Sci., 17, 1.
16. DUESBERY, M. S., VITEK, V., and CRESTI, J., 2002, Understanding Materials: Professor Sir Peter Hirsch Festschrift, edited by C. J. Humphreys (London: Institute of Materials), p. 165.
17. EHMANN, J., and FÄHNLE, M., 1998, Phil. Mag. A, 77, 701.
18. FARKAS, D., 1994, Modelling Simulation Mater. Sci. Engng, 2, 975.
19. FENG, C. R., MITCHEL, D. J., and CROWE, C. R., 1988, Scripta metall., 22, 1481.
20. FINNIS, M., and SINCLAIR, J. E., 1984, Phil. Mag. A, 50, 45.
21. FOILES, S. M., 1993, Phys. Rev. B, 48, 4287.
22. FROES, F. H., and SURYANARAYAMA, C., 1996, Physical Metallurgy and Processing of Intermetallic Compounds, edited by N. S. Stoloff and V. K. Sikka (London: Chapman & Hall), p. 297.
23. FU, C. L., and YOO, M. H., 1990, Phil. Mag. Lett., 62, 159; 1992, Mater. chem. Phys., 32, 25.
24. FU, C. L., and YOO, M. H., 1990, Phil. Mag. Lett., 62, 159; 1992, Mater. chem. Phys., 32, 25.
25. FU, C. L., Zou, J., and YOO, M. H., 1995, Scripta. metall. mater., 33, 885.
26. FUJIWARA, T., NAKAMURA, A., HOSOMI, M., NISHITANI, S. R., SHIRAI, Y., and YAMAGUCHI, M., 1990, Phil. Mag. A, 61, 591.
27. GIRSHICK, A., BRATKOVSKY, A. M., PETTIFOR, D. G., and VITEK, V., 1998, Phil. Mag. A, 77, 981.
28. GIRSHICK, A., and VITEK, V., 1995, High-Temperature Ordered Intermetallic Alloys VI, Materials Research Society Symposium Proceedings, Vol. 364, edited by J. Horton, I. Baker, S. Handada, R. D. Noebe and D. Schwartz (Pittsburgh, Pennsylvania: Materials Research Society), p. 145.
29. HAAS, H., WANG, C. Z., FÄHNLE, M., ELSÄSSER, C., and Ho, K. M., 1998, Phys. Rev. B, 58, 1461.
30. HAGEN, M., and FINNIS, M., 1998, Phil. Mag. A, 77, 447.
31. HORSFIELD, A. P., and BRATKOVSKY, A. M., 1996, Phys. Rev. B, 53, 15 381.
32. HORSFIELD, A. P., BRATKOVSKY, A. M., FEARN, M., PETTIFOR, D. G., and AOKI, M., 1996a, Phys. Rev. B, 53, 12 694.
33. HORSFIELD, A. P., BRATKOVSKY, A. M., PETTIFOR, D. G., and AOKI, M., 1996b, Phys. Rev. B, 53, 1656.
34. HULTGREN, R., ORR, R. L., ANDERSON, P. D., and KELLEY, K. K., 1973, Selected Values of the Thermodynamic Properties of Metals and Binary Alloys (New York: Wiley).
35. INUI, H., KISHIDA, K., MISAKI, M., KOBAYASHI, M., SHIRAI, Y., and YAMAGUCHI, M., 1995, Phil. Mag. A, 72, 1609.
36. INUI, H., MATSUMURO, M., WU, D. H., and YAMAGUCHI, M., 1997, Phil. Mag. A, 75, 395.
37. INUI, H., NAKAMURA, A., OH, M. H., and YAMAGUCHI, M., 1992a, Phil. Mag. A, 66, 557.
38. INUI, H., OH, M. H., NAKAMURA, A., and YAMAGUCHI, M., 1992b, Acta metall. mater., 40, 3095.
39. KAD, B. K., and HAZZLEDINE, P. M., 1992, Phil. Mag. Lett., 66, 133.
40. KAWABATA, T., KANAI, T., and IZUMI, O., 1985, Acta metall., 33, 1355; 1991, Phil. Mag. A, 63, 1291.
41. KAWABATA, T., KANAI, T., and IZUMI, O., 1985, Acta metall., 33, 1355; 1991, Phil. Mag. A, 63, 1291.
42. KIM, M., NOMURA, M. VITEK, V., and POPE, D., 1999, High-Temperature Ordered Intermetallic Alloys VIII, Materials Research Society Symposium Proceedings, Vol. 552, edited by E. Gorge, M. Mills and M. Yamaguchi (Pittsburgh, Pennsylvania: Materials Research Society), p. KK3.1.1.
43. KIM, Y. W., 1994, J. Metals, 46, 30; 1998, Intermetallics, 6, 623.
44. KIM, Y. W., 1994, J. Metals, 46, 30; 1998, Intermetallics, 6, 623.
45. KISHIDA, K., INUI, H., and YAMAGUCHI, M., 1998, Phil. Mag. A, 78, 1; 1999, Intermetallics, 7, 1131.
46. KISHIDA, K., INUI, H., and YAMAGUCHI, M., 1998, Phil. Mag. A, 78, 1; 1999, Intermetallics, 7, 1131.
47. LORIA, E. A., 2000, Intermetallics, 8, 1339; 2001, ibid., 9, 997.
48. LORIA, E. A., 2000, Intermetallics, 8, 1339; 2001, ibid., 9, 997.
49. LU, L., SIEGE, R., GIRSHICK, A., POPE, D. P., and VITEK, V., 1996, Scripta mater., 34, 971.
50. MCCULLOUGH, C., VALENCIA, J. J., MATEOUS, H., LEVI, C. G., MEHRABIAN, R., and RHYNE, K. A., 1988, Scripta metall., 22, 1131.
51. MISHIN, V., and HERZIG, C., 2000, Acta mater., 48, 589.
52. MORIARTY, J. A., 1990, Phys. Rev. B, 42, 1609.
53. MORIARTY, J. A., and WIDOM, M., 1997, Phys. Rev. B, 56, 7905.
54. NAKAMURA, H., 1999, D. Phil. Thesis, University of Oxford, Oxford, UK.
55. NAKAMURA, H., NGUYEN-MAHN, D., and PETTIFOR, D. G., 2000, J. Alloys Compounds, 306, 113.
56. NGUYEN-MANH, D., BRATKOVSKY, A. M., and PETTIFOR, D. G., 1995, Phil. Trans. R. Soc. A, 351, 529.
57. NGUYEN-MANH, D., PETTIFOR, D. G., 1999A, Gamma Titanium Allumides, edited by Y. W. Kim (Warrendale, Pennsylvania: Metallurgical Society of AIME), p.175; 1999b, Intermetallics, 7, 1005.
58. NGUYEN-MANH, D., PETTIFOR, D. G., 1999A, Gamma Titanium Allumides, edited by Y. W. Kim (Warrendale, Pennsylvania: Metallurgical Society of AIME), p.175; 1999b, Intermetallics, 7, 1005.
59. NGUYEN-MANH, D., PETTIFOR, D. G., SHAO, G., MIODOWNIK, A. P., and PASTUREL, A., 1996, Phil. Mag. A, 74, 1385.
60. NGUYEN-MANH, D., PETTIFOR, D. G., and VITEK, V., 2000, Phys. Rev. Lett., 85, 4136.
61. NGUYEN-MANH, D., PETTIFOR, D. G., ZNAM, S., and VITEK, V., 1998, Tight-Binding Approach to Computational Materials Science, Materials Research Society Symposium Proceedings, Vol. 491, edited by P. E. A. Turchi, A. Gonis and L. Colombo (Pittsburgh, Pennsylvania: Materials Research Society), p. 353.
62. PAIDAR, V., and VITEK, V., 2002, Intermetallic Compounds: Principles and Practice, Vol. III, edited by J. H. Westbrook and R. L. Fleisher (New York: Wiley), p. 437.
63. PAIDAR, V., WANG, L. G., SOB, M., and VITEK, V., 1999, Modeling Simulation Mater. Sci. Engng, 7, 369.
64. PANOVA, J., and FARKAS, D., 1998, Phil. Mag. A, 78, 389.
65. PEARSON, W. B., 1967, A Handbook of Lattice Spacings and Structures of Metals and Alloys (Oxford: Pergamon).
66. PETTIFOR, D. G., 1978, J. Phys. F, 8, 219; 1989, Phys. Rev. Lett., 63, 2480; 1995, Bonding and Structures of Molecules and Solids (Oxford University Press).
67. PETTIFOR, D. G., 1978, J. Phys. F, 8, 219; 1989, Phys. Rev. Lett., 63, 2480; 1995, Bonding and Structures of Molecules and Solids (Oxford University Press).
68. PETTIFOR, D. G., 1978, J. Phys. F, 8, 219; 1989, Phys. Rev. Lett., 63, 2480; 1995, Bonding and Structures of Molecules and Solids (Oxford University Press).
69. PETTIFOR, D. G., AOKI, M., GUMBSCH, P., HORSFIELD, A. P., NGUYEN-MANH, D., and VITEK, V., 1995, Mater. Sci. Engng, A192-A193, 24.
70. PETTIFOR, D. G., and PODLOUCKY, R., 1984, Phys. Rev. Lett., 53, 1080.
71. PETTIFOR, D. G., and WARD, M. A., 1984, Solid St. Commun., 49, 291.
72. PUGH, S. F., 1954, Phil. Mag., 45, 823.
73. RAO, S. I., WOODWARD, C., and PARTHASARATHY, T. A., 1991, High-Temperature Ordered Intermetallic Alloys IV, Materials Research Society Symposium Proceedings, Vol. 213, Edited by L. A. Johnson, D. P. Pope and J. O. Stiegler (Pittsburgh, Pennsylvania: Materials Research Society), p. 125.
74. RICOLLEAU, C., DENQUIN, A., and NAKA, S., 1994, Phil. Mag. Lett., 69, 197.
75. SCHWARTZ, D. S., and SASTRY, S. M. L., 1989, Scripta metall., 23, 1621.
76. SIEGL, R., VITEK, V., INUI, H., KISHIDA, K., and YAMAGUCHI, M., 1997, Phil. Mag. A, 75, 1447.
77. SIMMONS, J. P., RAO, S. I., and DIMIDUK, D., 1993, High-Temperature Ordered Intermetallic Alloys, Materials Research Society Symposium Proceedings, Vol. 288, edited by I. Baker, R. Darolia, J. D. Whittenberger and M. H. Yoo (Pittsburgh, Pennsylvania: Materials Research Society), p. 335; 1997, Phil. Mag. A, 75, 1299.
78. SIMMONS, J. P., RAO, S. I., and DIMIDUK, D., 1993, High-Temperature Ordered Intermetallic Alloys, Materials Research Society Symposium Proceedings, Vol. 288, edited by I. Baker, R. Darolia, J. D. Whittenberger and M. H. Yoo (Pittsburgh, Pennsylvania: Materials Research Society), p. 335; 1997, Phil. Mag. A, 75, 1299.
79. SKINNER, A. J., and PETTIFOR, D. G., 1991, J. Phys.: condens. Matter, 3, 2029.
80. SOB, M., and VITEK, V., 1996, Stability of Materials, NATO Advanced Study Institute Series, edited by A. Gonis, P. E. A. Turchi and J. Kudrnovsky (New York: Plenum), p. 449.
81. SOB, M., WANG, L. G., and VITEK, V., 1997, Comput. Mater. Sci., 8, 100.
82. SONG, Y., TANG, S. P., XU, J. H., MRYASOV, O. N., FREEMAN, A. J., WOODWARD, C., and DIMIDUK, D. M., 1994, Phil. Mag. B, 70, 987.
83. STOLOFF, N. S., LIU, C. T., and DEEVI, S. C., 2000, Intermetallics, 8, 1313.
84. SUTTON, A., FINNIS, M. W., PETTIFOR, D. G., and OHTA, Y., 1988, J. Phys. C, 21, 35.
85. TANAKA, K., ICHITSUBO, T., INUI, H., YAMAGUCHI, M., and KOIWA, M., 1996a, Phil. Mag. Lett., 73, 71.
86. TANAKA, K., and KOIWA, M., 1996, Intermetallics, 4, S29.
87. TANAKA, K., OKAMOTO, K., INUI, H., MINONISHI, Y., YAMAGUCHI, M., and KOIWA, M., 1996b, Phil. Mag. A, 73, 1475.
88. TETSUI, K., 1999, Curr. Opin. Solid St. Mater. Sci., 4, 243.
89. VAN SCHILFGAARDE, M., PAXTON, A. T., PASTUREL, A., and METHFESSEL, M., 1991, Alloys Phase Stability and Design, Materials Reserch Society Symposium Proceedings, Vol. 186, edited by G. M. Stocks, D. P. Pope and F. Giamei (Pittsburgh, Pennsylvania: Materials Research Society), p. 107.
90. VITEK, V., 1968, Phil. Mag. A, 18, 773; 1992, Prog. Mater. Sci., 36, 1.
91. VITEK, V., 1968, Phil. Mag. A, 18, 773; 1992, Prog. Mater. Sci., 36, 1.
92. VITEK, V., GIRSHICK, A., SIEGL, R., INUI, H., and YAMAGUCHI, M., 1997a, Properties of Complex Inorganic Solids, edited by A. Gonis, P. E. A. Turchi, and A. Meike (New York: Plenum), p. 355.
93. VITEK, V., ITO, K., SIEGL, R., and ZNAM, S., 1997b, Mater. Sci. Engng, A240, 752.
94. VITEK, V., LEJCEK, L., and BOWEN, D. K., 1972, Interatomic Potentials and Simulations of Lattice Defects, edited by P. C. Gehlen, J. R. Beeler and R. I. Jaffee (New York: Plenum), p. 493.
95. WESTBROOK, J. H., 1996, Mater. Res. Soc. Bull., 21, 37.
96. WESTBROOK, J. H., and FLEISHER, R. L. (editors), 2002, Intermetallic Compounds: Principles and Practice (New York: Wiley).
97. WIDOM, M., ALLEHYANI, I., and MORIARTY, J. A., 2000, Phys. Rev. B, 62, 3648.
98. WOODWARD, C., KAJIHARA, S., and YANG, L. H., 1998, Phys. Rev. B, 57, 13 459.
99. WOODWARD, C., and MACLAREN, J. M., 1996, Phil. Mag. A, 74, 337.
100. WOODWARD, C., MACLAREN, J. M., and RAO, S., 1992, J. Mater. Res., 7, 1735.
101. YAMAGUCHI, M., INUI, H., and ITO, K., 2000, Acta mater., 48, 307.
102. YAMAGUCHI, M., INUI, H., YOKOSHIMA, S., KISHIDA, K., and JOHNSON, D. R., 1996, Mater. Sci. Engng, A213, 25.
103. ZHANG, F., CHEN, S. L., CHANG, Y. A., and KATTNER, U. R., 1997, Intermetallics, 5, 471.
104. ZNAM, S., 2001, PhD Thesis, University of Pennsylvania, Philadelphia, Pennsylvania, USA.
105. ZNAM, S., NGUYEN-MANH, D., PETTIFOR, D. G., and VITEK, V., 2000, Properties of Complex Inorganic Solids 2, edited by A. Meike, A. Gonis and P. E. A. Turchi (Dordrecht: Kluwer-Plenum), p. 479.
106. Zou, J., FU, C. L., and YOO, M. H., 1995, Intermetallics, 3, 265.