Vacancy mediated substitutional diffusion in binary crystalline solids

Progress in Materials Science

Volumn 55, Issue 2, 2010, Pages 61-105

  Van der Ven, Anton ^a   Yu, Hui Chia ^a   Ceder, Gerbrand ^b   Thornton, Katsuyo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER EXPANSION; CONFIGURATIONAL ENERGY; CONTINUOUS DISTRIBUTION; CONTINUUM SIMULATIONS; CRYSTALLINE SOLIDS; DIFFUSION COEFFICIENTS; DIFFUSION COUPLE; EQUILIBRIUM VACANCY; FIRST-PRINCIPLES; IDEAL MODEL; INTERMIXING PROCESS; KIRKENDALL EFFECTS; MONTE CARLO SIMULATION; PERFECT CRYSTALS; SUBSTITUTIONAL ALLOYS; SUBSTITUTIONAL DIFFUSION; THERMODYNAMIC FACTORS; TRANSPORT COEFFICIENT; VACANCY FLUX;

BINARY ALLOYS; DISLOCATIONS (CRYSTALS); GRAIN BOUNDARIES; MONTE CARLO METHODS; SIMULATORS; VACANCIES;

DIFFUSION;

EID: 71549154384     PISSN: 00796425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.pmatsci.2009.08.001     Document Type: Review

References (121)

1. Christian J.W. The theory of transformations in metals and alloys: an advanced textbook in physical metallurgy (2002), Pergamon Press, Oxford, New York
2. Balluffi R.W., Allen S.M., and Carter W.C. Kinetics of materials (2005), Wiley-Interscience, Hoboken (NJ)
3. Hillert M. Jernkontorets Ann 141 (1957) 757
4. Cahn J.W. Acta Metall 9 (1961) 795
5. Lifshitz I.M., and Slyozov V.V. J Phys Chem Solids 19 (1961) 35
6. Cook H.E., de Fontaine D., and Hilliard J.E. Acta Metall 17 (1969) 765
7. Voorhees P.W. Annu Rev Mater Sci 22 (1992) 197
8. Hillert M. Acta Mater 47 (1999) 4481
9. Soisson F., and Martin G. Phys Rev B 62 (2000) 203
10. Moore K.T., Johnson W.C., Howe J.M., Aaronson H.I., and Veblen D.R. Acta Mater 50 (2002) 943
11. Thornton K., Ågren J., and Voorhees P.W. Acta Mater 51 (2003) 5675
12. Hafner J., Wolverton C., and Ceder G. MRS Bull 31 (2006) 659
13. Sanchez J.M., Ducastelle F., and Gratias D. Physica A 128 (1984) 334
14. Mohri T., Sanchez J.M., and de Fontaine D. Acta Metall 33 (1985) 1171
15. Rabe K.M., and Joannopoulos J.D. Phys Rev Lett 59 (1987) 570
16. Wei S.H., Ferreira L.G., and Zunger A. Phys Rev B 41 (1990) 8240
17. Sanchez J.M., Stark J.P., and Moruzzi V.L. Phys Rev B 44 (1991) 5411
18. Laks D.B., Ferreira L.G., Froyen S., and Zunger A. Phys Rev B 46 (1992) 12587
19. Zhong W., Vanderbilt D., and Rabe K.M. Phys Rev Lett 73 (1994) 1861
20. de Fontaine D. In: Ehrenreich H., and Turnbull D. (Eds). Solid state physics (1994), Academic Press, New York 33
21. Sluiter M.H.F., Watanabe Y., de Fontaine D., and Kazazoe Y. Phys Rev B 53 (1996) 6136
22. Waghmare U.V., and Rabe K.M. Phys Rev B 55 (1997) 6161
23. Ozolins V., Wolverton C., and Zunger A. Phys Rev B 57 (1998) 6427
24. Van der Ven A., Aydinol M.K., Ceder G., Kresse G., and Hafner J. Phys Rev B 58 (1998) 2975
25. Asta M., Foiles S.M., and Quong A.A. Phys Rev B 57 (1998) 11265
26. Ozolins V., and Asta M. Phys Rev Lett 86 (2001) 448
27. Wolverton C., and Ozolins V. Phys Rev Lett 86 (2001) 5518
28. van de Walle A., and Ceder G. J Phase Equilib 23 (2002) 348
29. van de Walle A., and Asta M. Model Simul Mater Sci Eng 10 (2002) 521
30. Mohri T., and Chen Y. Mater Trans 43 (2002) 2104
31. Van der Ven A., and Ceder G. Phys Rev B 71 (2005) 054102
32. Wang J.W., Wolverton C., Muller S., Liu Z.K., and Chen L.Q. Acta Mater 53 (2005) 2759
33. Hart G.L.W., Blum V., Walorski M.J., and Zunger A. Nat Mater 4 (2005) 391
34. Sluiter M.H.F., Colinet C., and Pasturel A. Phys Rev B 73 (2006) 174204
35. Zhou F., Maxisch T., and Ceder G. Phys Rev Lett 97 (2006) 155704
36. Xu Q., and Van der Ven A. Intermetallics 17 (2009) 319
37. Van der Ven A., Ceder G., Asta M., and Tepesch P.D. Phys Rev B 64 (2001) 184307
38. Van der Ven A., and Ceder G. Phys Rev Lett 94 (2005) 045901
39. Van der Ven A., Thomas J.C., Xu Q., Swoboda B., and Morgan D. Phys Rev B 78 (2008) 104306
40. Kikuchi R., and Sato H. J Chem Phys 51 (1969) 161
41. Kikuchi R., and Sato H. J Chem Phys 53 (1970) 2702
42. Sato H., and Kikuchi R. Phys Rev B 28 (1983) 648
43. Sato H., Ishikawa T., and Kikuchi R. J Phys Chem Solids 46 (1985) 1361
44. Mohri T. Acta Metall Mater 38 (1990) 2455
45. Nastar M., Dobretsov V.Yu., and Martin G. Phil Mag A 80 (2000) 155
46. Nastar M., and Clouet E. Phys Chem Chem Phys 6 (2004) 3611
47. Nastar M., and Barbe V. Adv Eng Mater 8 (2006) 1239
48. Murch G.E. In: Murch G.E., and Nowick A.S. (Eds). Diffusion in crystalline solids (1984), Academic Press, Orlando, Florida 379
49. Murch G.E., and Thorn R.J. Phil Mag 35 (1977) 493
50. Kehr K.W., Kutner R., and Binder K. Phys Rev B 23 (1981) 4931
51. Kehr K.W., Binder K., and Reulein S.M. Phys Rev B 39 (1989) 4891
52. Tringides M., and Gomer R. Surface Sci 145 (1984) 121
53. Uebing C., and Gomer R. J Chem Phys 95 (1991) 7626
54. Belova I.V., and Murch G.E. Phil Mag A 80 (2000) 599
55. Hartmann M.A., Weinkamer R., Fratzl P., Svoboda J., and Fischer F.D. Phil Mag 85 (2005) 1243
56. Chandler D. Introduction of modern statistical mechanics (1987), Oxford University Press
57. Onsager L. Phys Rev 37 (1931) 405
58. Onsager L. Phys Rev 38 (1931) 2265
59. Callen H.B., and Welton T.A. Phys Rev 83 (1951) 34
60. Callen H.B., and Greene R.F. Phys Rev 86 (1952) 702
61. Green M.S. J Chem Phys 20 (1952) 1281
62. Green M.S. J Chem Phys 22 (1954) 398
63. Kubo R. J Phys Soc Jpn 12 (1957) 570
64. Kubo R., Yokota M., and Nakajima S. J Phys Soc Jpn 12 (1957) 1203
65. Zwanzig R. J Chem Phys 40 (1964) 2527
66. Zwanzig R. Annu Rev Phys Chem 16 (1965) 67
67. Allnatt A.R. J Chem Phys 43 (1965) 1855
68. Allnatt A.R. J Phys C: Solid State Phys 15 (1982) 5605
69. Allnatt A.R., and Lidiard A.B. Atomic transport in solids (1993), Cambridge University Press, Cambridge
70. Bortz A.B., Kalos M.H., and Lebowitz J.L. J Comput Phys 17 (1975) 10
71. Bulnes F.M., Pereyra V.D., and Riccardo J.L. Phys Rev E 58 (1998) 86
72. Andersson J.O., and Ågren J. J Appl Phys 72 (1992) 1350
73. Engström A., Höglund L., and Ågren J. Metall Mater Trans A 25 (1994) 1127
74. Borgenstam A., Engström A., Höglund L., and Ågren J. J Phase Equilib 21 (2000) 269
75. Howard R.E., and Lidiard A.B. Rep Prog Phys 27 (1964) 161
76. Glicksman M.E. Diffusion in solids (2000), Wiley-Interscience Publication
77. Kirkendall E.O. Trans Am Inst Min Metall Eng 147 (1942) 104
78. Smigelskas A.D., and Kirkendall E.O. Trans Am Inst Min Metall Eng 171 (1947) 130
79. Moleko L.K., Allnatt A.R., and Allnatt E.L. Phil Mag A 59 (1989) 141
80. de Groot S.R., and Mazur P. Non-equilibrium thermodynamics (1984), Dover Publications, New York
81. Cahn J.W., and Larche F.C. Scripta Met 17 (1983) 927
82. Larche F.C., and Cahn J.W. Acta Metall 33 (1985) 331
83. Voorhees P.W., and Johnson W.C. Solid State Phys 59 (2004) 1
84. Lupis C.H.P. Chemical thermodynamics of materials (1983), Prentice Hall P T R, New Jersey
85. Ceder G. Comput Mater Sci 1 (1993) 144
86. Craievich P.J., Weinert M., Sanchez J.M., and Watson R.E. Phys Rev Lett 72 (1994) 3076
87. Sliwko V.L., Mohn P., Schwarz K., and Blaha P. J Phys Cond Matter 8 (1996) 799
88. Craievich P.J., Sanchez J.M., Watson R.E., and Weinert M. Phys Rev B 55 (1997) 787
89. Souvatzis P., Eriksson O., Katsnelson M.I., and Rudin S.P. Phys Rev Lett 100 (2008) 095901
90. Bhattacharya J., and Van der Ven A. Acta Mater 56 (2008) 4226
91. Ozolins V. Phys Rev Lett 102 (2009) 065702
92. Newman M.E.J., and Barkema G.T. Monte Carlo methods in statistical physics (1999), Oxford University Press, USA
93. Metropolis N., Rosenbluth A.W., Rosenbluth M.N., Teller A.H., and Teller E. J Chem Phys 21 (1953) 1087
94. Hohenberg P., and Kohn W. Phys Rev B 136 (1964) B864
95. Kohn W., and Sham L.J. Phys Rev 140 (1965) 1133
96. Jones R.O., and Gunnarsson O. Rev Mod Phys 61 (1989) 689
97. Parr R.G., and Yang W. Density-functional theory of atoms and molecules (1989), Oxford University Press
98. van de Walle A., and Ceder G. Rev Mod Phys 74 (2002) 11
99. Hill T.L. Statistical mechanics (1987), Dover Publications, New York
100. Eyring H. J Chem Phys 3 (1935) 107
101. Hanggi P., Talkner P., and Borkovec M. Rev Mod Phys 62 (1990) 251
102. Flynn C.P., and Stoneham A.M. Phys Rev B 1 (1970) 3966
103. Vineyard G.H. J Phys Chem Solids 3 (1957) 121
104. LeClaire A.D., and Lidiard A.B. Phil Mag 1 (1956) 518
105. Manning J.R. Phys Rev B 4 (1971) 1111
106. Belova I.V., and Murch G.E. Phil Mag A 80 (2000) 1469
107. Murch G.E., and Belova I.V. Phil Mag A 80 (2000) 2365
108. Peterson N.L. In: Nowick A.S., and Burton J.J. (Eds). Diffusion in solids: recent developments (1975), Academic, New York 115
109. Kao C.R., and Chang Y.A. Intermetallics 1 (1993) 237
110. Herzig C., and Divinski S. Intermetallics 12 (2004) 993
111. Darken L.S. Trans Am Inst Min (Metall) Eng 175 (1948) 184
112. Höglund L., and Ågren J. Acta Mater 49 (2001) 1311
113. Qin Z., and Murch G.E. Phil Mag A 71 (1995) 323
114. Bencze L., Raj D.D., Kath D., Oates W.A., Singheiser L., and Hilpert K. Metall Mater Trans B 35 (2004) 867
115. Boettinger W.J., McFadden G.B., Coriell S.R., Sekerka R.F., and Warren J.A. Acta Mater 53 (2005) 1995
116. Yu H.C., Yeon D.H., Van der Ven A., and Thornton K. Acta Mater 55 (2007) 6690
117. Campbell C.E., Boettinger W.J., and Kattner U.R. Acta Mater 50 (2002) 775
118. Lupis C.P.H., and Elliot J.F. Acta Met 14 (1966) 529
119. Lupis C.P.H. Acta Met 16 (1968) 1365
120. Yu H.C., Van der Ven A., and Thornton K. Appl Phys Lett 93 (2008) 091908
121. Yu HC, Yeon DH, Li X, Thornton K. Acta Mater 2009, in press, doi:10.1016/j.actamat.2009.07.033.