Ab-Initio Methods and Applications

Alloy Physics: A Comprehensive Reference

Volumn , Issue , 2007, Pages 589-652

  Müller, Stefan ^a   Wolf, Walter ^b   Podloucky, Raimund ^c  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b Materials Design Sarl   (France)

^c UNIVERSITY OF VIENNA   (Austria)

Author keywords

Ab initio methods; Alloy physics; Applications; Theoretical background

Indexed keywords

EID: 84889841766     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527614196.ch11     Document Type: Chapter

References (117)

1. Allard, S. (Ed.), 1969. Metals, Thermal and Mechanical Data. Pergamon Press, New York, Vol. 16 of International Tables of Selected Constants.
2. Bakker, H., Bonzel, H., Bruff, C., Dayananda, M., Gust, W., Horváth, J., Kaur, I., Kidson, G., LeClaire, A., Mehrer, H., Murch, G., Neumann, G., Stolica, N., Stolwijk, N. (Eds.), 1990. Landolt-Börnstein. Vol. 26. Springer, Berlin.
3. Baroni, S., Giannozzi, P., Testa, A., 1987. Phys. Rev. Lett. 58, 1861.
4. Baroni, S., de Gironcoli, S., dal Corso, A., Giannozzi, P., 2001. Rev. Mod. Phys. 73, 515.
5. Blöchl, P., 1994. Phys. Rev. B 50, 17 953.
6. Born, M., Huang, K., 1954. Dynamical Theory of Crystal Lattices. Oxford University Press, Oxford.
7. Bortz, A. B., Kalos, M. H., Lebowitz, J. L., 1975. J. Comp. Phys. 17, 10.
8. Bottomley, D. J., Fons, P., 1996. J. Cryst. Growth 160, 406.
9. Brauer, E., Doerr, R., Gruner, R., Rauch, F., 1981. Corros. Sci. 21, 449.
10. Bubeck, E., Gerold, V., Kostorz, G., 1985. Cryst. Res. Technol. 20, 97.
11. Cacciamini, G., Riani, P., Borzone, G., Parodi, N., Saccone, A., Ferror, R., Pisch, A., Schmid-Fetzer, R., 1999. Intermetallics 7, 101.
12. Chen, X.-Q., Witusiewicz, V. T., Podloucky, R., Rogl, P., Sommer, F., 2003. Acta Mater. 51, 1239.
13. Chen, X.-Q., Wolf, W., Podloucky, R., Rogl, P., 2004a. Intermetallics 12, 59.
14. Chen, X.-Q., Wolf, W., Podloucky, R., Rogl, P., Marsman, M., 2004b. EuroPhys. Lett. 67, 807.
15. Chen, X.-Q., Wolf, W., Podloucky, R., Rogl, P., 2005a. Phys. Rev. B 71, 174 101.
16. Chen, X.-Q., Wolf, W., Podloucky, R., Rogl, P., Marsman, M., 2005b. Phys. Rev. B 72, 054 440.
17. Cochran, W., 1959. Phys. Rev. Lett. 2, 495.
18. Cohen, J. B., 1986. Solid State Physics. Vol. 39. Academic Press, New York, p. 131.
19. Conolly, J. W. D., Williams, A. R., 1983. Phys. Rev. B 27, 5169.
20. Costas, L. P., 1963. US Atomic Energy Commission Report DP-813.
21. Cowley, J. M., 1950. J. Appl. Phys. 21, 24.
22. Davenport, T., Zhou, L., Trivisonno, J., 1999. Phys. Rev. B 59, 3421.
23. De Cicco, P. D., Johnson, F. A., 1969. Proc. R. Soc. London, Ser. A 310, 111.
24. Deguercy, J., Denanot, M. F., Fumeron, M., Guillot, J. P., Caisso, J., 1982. Acta Metall. 30, 1921.
25. Dick, B. G., Overhauser, A. W., 1958. Phys. Rev. 112, 90.
26. Drautz, R., Singer, R., Fähnle, M., 2003. Phys. Rev. B 67, 035 418.
27. Every, A. G., McCurdy, A. K. (Eds.), 1992. Landolt-Börnstein. Vol. 29. Springer, Berlin.
28. Eyring, H., 1935. J. Chem. Phys. 3, 107.
29. Ferreira, L. G., Wei, S.-H., Zunger, A., 1991. J. Supercomp. Appl. 5, 34.
30. Franchini, C., Bayer, V., Podloucky, R., Paier, J., Kresse, G., 2005. Phys. Rev. B 72, 045 132.
31. Frank, W., Elsässer, C., Fähnle, M., 1995. Phys. Rev. Lett. 74, 1791.
32. Fumeron, M., Guillot, J. P., Dauger, A., Caisso, J., 1980. Scripta Metall. 14, 189.
33. Gerold, V., Siebke, W., Tempus, G., 1987. Phys. Stat. Sol. (a) 104, 213.
34. Giannozzi, P., de Gironcoli, S., Pavone, P., Baroni, S., 1991. Phys. Rev. B 43, 7231.
35. Gonze, X., Vigneron, J. P., 1989. Phys. Rev. B 39, 13 120.
36. Griffith, A. A., 1920. Phil. Trans. Roy. Soc. (London) A 221, 163.
37. Guinier, A., 1959. Solid State Physics. Vol. 9. Academic Press, New York, p. 293.
38. Guttman, L., 1956. Solid State Physics. Vol. 3. Academic Press, New York, p. 145.
39. Hamann, D. R., Wu, X., Rabe, K. M., Vanderbilt, D., 2005. Phys. Rev. B 71, 035 117.
40. Hart, G. L. W., Blum, V., Walorski, M. J., Zunger, A., 2005. Nat. Mater. 4, 391.
41. He, Y., Schwarz, R. B., Migliori, A., Whang, S. H., 1995. J. Mater. Res. 10, 1187.
42. Helme, B. G., King, P. J., 1978. J. Mater. Sci. 13, 1487.
43. Henkelman, G., Jóhannesson, G., Jónsson, H., 2000. In: Progress on Theoretical Chemistry and Physics, edited by S. Schwartz, Kluwer Academic Publishers, New York.
44. Hohenberg, P., Kohn, W., 1964. Phys. Rev. 136, B864.
45. Huntington, H., 1958. Solid State Physics. Vol. 7. Academic Press, New York, p. 213.
46. Ikehata, H., Nagasako, N., Furuta, T., Fukumoto, A., Miwa, K., Saito, T., 2004. Phys. Rev. B 70, 174113.
47. Jacobsen, J., Jacobsen, K. W., Norskov, J. K., Stoltze, P., 1995. Phys. Rev. Lett. 74, 2295.
48. Jónsson, H., Mills, G., Jacobsen, K. W., 1998. Classical and Quantum Dynamics in Condensed Phase Simulations. World Scientific, Singapore, p. 385.
49. Kamm, G. N., Alers, G. A., 1964. J. Appl. Phys. 35, 327.
50. Keating, P. N., 1966. Phys. Rev. 145, 637.
51. Khachaturyan, A. G., 1983. Theory of Structural Transformations in Solids. John Wiley, New York.
52. Kohanoff, J., 1994. Comput. Mater. Sci. 2, 221.
53. Kohanoff, J., Andreoni, W., Parrinello, M., 1992. Phys. Rev. B 46, 4371.
54. Kohn, W., Sham, L. J., 1965. Phys. Rev. 140, A1133.
55. Kolb, B., Müller, S., Botts, D. B., Hart, G. L. W., 2006. Phys. Rev. B 74, 144 206.
56. Krcmar, M., Fu, C. L., 2003. Phys. Rev. B 68, 134 110.
57. Kresse, G., Furthmüller, J., Hafner, J., 1995. Europhys. Lett. 32, 729.
58. Krivoglaz, M. A., 1996. X-Ray and Neutron Diffraction in Nonideal Crystals. Springer, Berlin.
59. Kunc, K., Martin, R. M., 1982. Phys. Rev. Lett. 48, 406.
60. Laks, D. B., Ferreira, L. G., Froyen, S., Zunger, A., 1992. Phys. Rev. B 46, 12 587.
61. Laslaz, G., Guyot, P., 1977. Acta Metall. 25, 277.
62. Lendvai, J., Gudladt, H.-J., Wunderlich, W., Gerold, V., 1989. Z. Metallkde. 80, 310.
63. Le Page, Y., Saxe, P., 2001. Phys. Rev. B 63, 174 103.
64. Le Page, Y., Saxe, P., 2002. Phys. Rev. B 65, 104 104.
65. Le Page, Y., Saxe, P., Rodgers, J. R., 2002. Phys. Stat. Sol. (b) 229, 1155.
66. Lu, Z. W., Laks, D. B., Wei, S. H., Zunger, A., 1994. Phys. Rev. B 50, 6642.
67. Marple, S. L., 1987. Digital Spectral Analysis with Applications. Prentice-Hall, Englewood Cliffs, NJ.
68. Martin, R. M., 1969. Phys. Rev. 186, 871.
69. Martin, R. M., 2004. Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press.
70. Martyna, G. J., Klein, M. L., Tuckerman, M., 1992. J. Chem. Phys. 97, 2635.
71. Methfessel, M., 1988. Phys. Rev. B 38, 1537.
72. Methfessel, M., Rodriguez, C. O., Andersen, O. K., 1989. Phys. Rev. B 40, 2009.
73. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., Teller, E., 1953. J. Chem Phys. 21, 1087.
74. Meyer, B., Fähnle, M., 1999. Phys. Rev. B 59, 6072.
75. Müller, S., 2003. J. Phys.: Cond. Matter 15, R1429.
76. Müller, S., Wang, L.-W., Zunger, A., Wolverton, C., 1999. Phys. Rev. B 60, 16 448.
77. Müller, S., Wang, L.-W., Zunger, A., 2002. Model. Simul. Mater. Sci. Eng. 10, 131.
78. Müller, S., Wolverton, C., Wang, L.-W., Zunger, A., 2000. Acta Mater. 48, 4007.
79. Müller, S., Wolverton, C., Wang, L.-W., Zunger, A., 2001. Europhys. Lett. 55, 33.
80. Müller, S., Wolf, W., Podloucky, R., 2007. Unpublished.
81. Murray, J. L., 1985. Int. Met. Rev. 30, 211.
82. Muto, T., Tagaki, Y., 1955. Solid State Physics. Vol. 1. Academic Press, New York, p. 193.
83. Ozolins, V., Wolverton, C., Zunger, A., 1998a. Phys. Rev. B 57, 4816.
84. Ozolins, V., Wolverton, C., Zunger, A., 1998b. Phys. Rev. B 57, 6427.
85. Papazoglou, T. P., Heppworth, M. T., 1968. Trans. TMS-AIME 242, 682.
86. Parlinski, K., Li, Z. Q., Kawazoe, Y., 1997. Phys. Rev. Lett. 78, 4063.
87. Perdew, J. P., Wang, Y., 1992. Phys. Rev. B 45, 13 244.
88. Pick, R. M., Cohen, M. H., Martin, R. M., 1970. Phys. Rev. B 1, 910.
89. Rahman, A., 1964. Phys. Rev. 136, A405.
90. Rasamny, M., Weinert, M., Fernando, G. W., Watson, R. E., 2001. Phys. Rev. B 64, 144 107.
91. Reinhard, L., Schönfeld, B., Kostorz, G., Bührer, W., 1990. Phys. Rev. B 41, 1727.
92. Sanchez, J. M., Ducastelle, F., Gratias, D., 1984. Physica A 128, 334.
93. Sato, T., Kamio, A., 1991. Mater. Sci. Eng. A 146, 161.
94. Schönfeld, B., 1999. Prog. Mater. Sci. 44, 435.
95. Schröder, U., 1966. Solid State Commun. 4, 347.
96. Sparks, C. J., Borie, B., 1966. In: Local Arrangements Studied bx X-ray Diffraction, edited by Cohen, J. B., and Hilliard, J. E., Met. Soc. Conf. 36, 5. Gordon and Breach, New York.
97. Steiner, C., Schönfeld, B., Portmann, M. J., Kompatscher, M., Kostorz, G., Mazuelas, A., Metzger, T., Kohlbrecher, J., Deme, B., 2005. Phys. Rev. B 71, 104 204.
98. Toda, M., Rubo, R., Saito, N., 1983. Statistical Physics I. Springer, Berlin.
99. Verlinden, J., Gijbels, R., 1980. Adv. Mass Spectrom. 8A, 485.
100. Vosko, S. H., Wilk, L., Nusair, M., 1980. Can J. Phys. 58, 1200.
101. Weber, W., 1977. Phys. Rev. B 15, 4789.
102. Wei, S., Chou, M. Y., 1992. Phys. Rev. Lett. 69, 2799.
103. Wei, S., Chou, M. Y., 1994. Phys. Rev. B 50, 2221.
104. Wen, C. J., Weppner, W., Boukamp, B. A., Huggins, R. A., 1980. Metall. Trans. B 11, 131.
105. Wert, C., Zener, C., 1949. Phys. Rev. 76, 1169.
106. Wieckhorst, O., Müller, S., Hammer, L., Heinz, K., 2004. Phys. Rev. Lett. 92, 195 503.
107. Wimmer, E., Krakauer, H., Weinert, M., Freeman, A., 1981. Phys. Rev. B 24, 864.
108. Wimmer, E., Wolf, W., Sticht, J., Saxe, P., Geller, C. B., Najafabadi, R., Young, G. A., 2007. Unpublished.
109. Wolverton, C., 1999. Phil. Mag. Lett. 79, 683.
110. Wolverton, C., Ozolins, V., Zunger, A., 2000. J. Phys.: Condens. Matter 12, 2749.
111. Wood, D. M., Zunger, A., 1988. Phys. Rev. Lett. 61, 1501.
112. Yin, M. T., Cohen, M. L., 1982. Phys. Rev. B 26, 3259.
113. Young, G. A., Najafabadi, R., Strohmayer, W., Baldrey, D. G., Hamm, W. L., Harris, J., Sticht, J., Wimmer, E., 2003. In: Eleventh International Conference on Environmental Degradation of Materials in Nuclear Power Systems-Water Reactors. American Nuclear Society, p. 758.
114. Young, G. A., Scully, J. R., 1998. Acta Mater. 46, 6337.
115. Ziman, J. M., 1979. Models of Disorder. Cambridge University Press, Cambridge.
116. Zunger, A., 1994a. In: Hurle, T. (Ed.), Handbook of Crystal Growth. Vol. 63. Elsevier, Amsterdam, p. 99, and references therein.
117. Zunger, A., 1994b. In: Turchi, P. E. A., Gonis, A. (Eds.), NATO ASI on: Statics and Dynamics of Alloy Phase Transformations. Plenum Press, New York, p. 361.