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From Gibbsian Thermodynamics to Electronic Structure: Nonempirical Studies of Alloy Phase Equilibria

  • Didier de Fontaine

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The following is an edited version of the David Turnbull Lectureship address, given by recipient Didier R. de Fontaine at the 1995 MRS Fall Meeting, De Fontaine received the lectureship “in recognition of fundamental contributions and insights in the fields of order/disorder phenomena in materials and computational techniques for phase diagrams.” De Fontaine is a professor in the Department of Materials Science and Mineral Engineering at the University of California—Berkeley and holds a joint appointment with the Lawrence Berkeley National Laboratory.

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1.de Fontaine, D., Solid State Phys. 34 (1979) p. 73.
2.de Fontaine, D., Solid State Phys. 47 (1994) p. 33.
3.Cahn, J.W. and Hilliard, J.E., J. Chem. Phys. 28 (1958) p. 258.
4.Cahn, J.W., Acta Metall. 9 (1961) p. 795; J.W. Cahn, Acta Metall. 10 (1962) p. 179.
5.Cook, H.E., de Fontaine, D., and Hilliard, J.E., Acta Metall. 17 (1969) p. 765.
6.Landau, L.D. and Lifshitz, E.M., Statistical Physics (Addison Wesley, Reading, MA, 1958).
7.Krivoglaz, M.A. and Smirnov, A.A., The Theory of Order-Disorder in Alloys (MacDonald, London, 1965).
8.Khachaturyan, A.G., The Theory of Structural Transformations in Alloys (John Wiley & Sons, New York, 1983).
9.Clapp, P.C. and Moss, S.C., Phys. Rev. 171 (1968) p. 754.
10.de Fontaine, D., Acta Metall. 23 (1975) p. 553.
11.van Baal, C.M., Physica (Utrecht) 64 (1973) p. 571; R. Kikuchi and C.M. van Baal, Scr. Metall. 8 (1974) p. 425.
12.Kikuchi, R., Phys. Rev. 81 (1951) p. 988.
13.de Fontaine, D. and Kikuchi, R., in Application of Phase Diagrams in Metallurgy and Ceramics, N.B.S. Special publication 496 (Carter, G.C., ed.) (1978) p. 967.
14.Sanchez, J.M. and de Fontaine, D., Phys. Rev. B 17 (1978) p. 2926.
15.Sanchez, J.M. and de Fontaine, D., Phys. Rev. B 21 (1980) p. 216.
16.Sanchez, J.M., Physica 111A (1982) p. 200.
17.Mohri, T., Sanchez, J.M., and de Fontaine, D., Acta Metall. 33 (1985) p. 1171.
18.Sanchez, J.M., Gratias, D., and de Fontaine, D., Acta Crystallogr. Sec. A 38 (1982) p. 214.
19.Ducastelle, F. and Gautier, F., J. Phys. F 6 (1976) p. 2039.
20.Sigli, C and Sanchez, J.M., Acta Metall. 36 (1988) p. 367.
21.Connolly, J.W.D. and Williams, A.R., Phys. Rev. B 27 (1983) p. 5169.
22.McCormack, R., Asta, M., de Fontaine, D., and Ceder, G., Phys. Rev. B 48 (1993) p. 6767.
23.Sanchez, J.M., Ducastelle, F., and Gratias, D., Physica 128A (1984) p. 334.
24.Sanchez, J.M., Phys. Rev. B 48 (1993) p. 14013.
25.Sanchez, J.M., in Theory and Applications of the Cluster Variation and Path Probability Methods, edited by Moràn-Lòpez, J.L. and Sanchez, J.M. (Plenum Press) in press.
26.Daw, M.S. and Baskes, M.I., Phys. Rev. Lett. 50 (1983) p. 1285; Phys. Rev. B 29 (1984) p. 6443.
27. For example see Ducastelle, F., Order and Phase Stability in Alloys (North-Holland, New York, 1991).
28.Wolverton, C. and Zunger, A., Phys. Rev. Lett. 75 (1995) p. 3162.
29.Garbulsky, G.D. and Ceder, G., Phys. Rev. B 49 (1994) p. 6327.
30.Chiolero, A. and Baeriswyl, D., J. Slat. Phys. 76 (1994) p. 347.
31.Asta, M.D. and Foiles, S.M., Phys. Rev. B 53 (1996) p. 2389.
32.Asta, M.D. (private communication).
33. In Binary Alloy Phase Diagrams, edited by Massalski, T.B. (1990).
34.Guinier, A., Nature 142 (1938) p. 569.
35.Preston, G.D., Proc. R. Soc. London, Ser. A 167 (1938) p. 526.
36.Cahn, J.W., Acta Metall. 10 (1962) p. 907.
37.Borelius, G. and Larsson, L.E., Ark. Fys. 11 (1956) p. 137.
38.Bauer, R. and Gerold, V., Acta Metall. 10 (1962) p. 637.
39.Malik, A., Schonfeld, B., Kostorz, G., and Pedersen, J.S., Acta Metall. in press.
40. For example see Wolverton, C. and de Fontaine, D., Phys. Rev. B 49 (1994) pp. 8627 and 12351; M.H.F. Sluiter and Y. Kawazoe, Phys. Rev. 51 (1995) p. 4062; M.H.F. Sluiter, M. Takehashi, and Y. Kawazoe, Acta Materialia 44 (1996) p. 209; R. McCormack, D. de Fontaine, C. Wolverton, and G. Ceder, Phys. Rev. B 51 (1995) p. 15808.
41.Asta, M.D., in Theory and Applications of the Cluster Variation and Path Probability Methods, edited by Moràn-Lòpez, J.L. and Sanchez, J.M. (Plenum Press) in press.
42. For example see Wei, S-H., Ferreira, L.G., and Zunger, A., Phys. Rev. B 41 (1990) p. 8240; R.G. Dandrea, L.E. Bernard, S-H. Wei, and A. Zunger, Phys. Rev. Lett. 64 (1990) p. 36; T. Mohri, Progr. Theor. Phys. Supplement 115 (1994) p. 147; T. Ito, J. Appl. Phys. 77 (1995) p. 4845.
43. For example see Burton, B.P. and Cohen, R.E., Phys. Rev. B 52 (1995) p. 792; C.J. Rawn, R.S. Roth, B.P. Burton, and M.D. Hill, J. Am. Ceram. Soc. 77 (1994) p. 2173; G. Ceder, G.D. Garbulsky, and P.D. Tepesch, Phys. Rev. B 51 (1995) p. 11257; P.D. Tepesch, G.D. Garbulsky, and G. Ceder, Phys. Rev. Lett. 74 (1995) p. 2272.
44.Sluiter, M.H.F., Watanabe, Y., de Fontaine, D., and Kawazoe, Y., Phys. Rev. B 53 (1996) p. 6137.

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