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From Hamiltonians to Phase Diagrams

Published online by Cambridge University Press:  25 February 2011

Jūrgen Hafner*
Affiliation:
Institut für Theoretische Physik, Technische Universität Wien, Karlsplatz 13. A 1040 Wien, Austria
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Abstract

The ab-initio calculation of phase diagrams for metals and alloys using electronic and thermodynamic perturbation theories is discussed.

Type
Articles
Copyright
Copyright © Materials Research Society 1986

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References

REFERENCES

1. Heine, V. and Weaire, D., Solid State Physics, ed. by Ehrenreich, H., Turnbull, D., and Seitz, F. (Academic Press, New York 1970), vol.24, p.2 4 7.Google Scholar
2. See, e.g. the articles by Martin, R.M. and Louie, S.G. in Electronic Structure, Dynamics, and the Quantum Structural Properties of Condensed Matter, ed. by Devreese, J.T. and Camp, P. van (Plenum, New York 1985), NATO-ASI Series B, vol.121, p. 175 and p.335.Google Scholar
3. See, the papers in Ab-initio Calculations of Phonon Spectra, de. by Devreese, J.T., Doren, V.E. van, and Camp, P. van (Plenum, New York 1983).Google Scholar
4. Fontaine, D. de, Solid State Physics. ed. by Ehrenreich, H., Turnbull, D., and Seitz, F. (Academic Press, New York 1979), vol.34, p. 73.Google Scholar
5. Hansen, J.P. and McDonald, I.R., The Theory of Simple Liquids (New York, Academic Press 1976).Google Scholar
6. Andersen, H.C., Chandler, D., and Weeks, J.D., Adv.Chem.Phys. 34,105(1976).Google Scholar
7. Hafner, J., Kahl, G., and Pasturel, A., in Liquid and Amorphous Materials, ed. by E. Lüscher and G. Fritsch (Sijthoff and Noordhoff, Alpen van Rijn), NATO-ASI Series E, in print.Google Scholar
8. Hafner, J. and Heine, V., J.Phys.F (Metal Physics) 13,2479(1983).Google Scholar
9. Hafner, J. and Kahl, G., J.Phys.F (Metal Physics) 14,2259(1984).Google Scholar
10. Hafner, J., in Amorphous Metals and Semiconductors , ed. by P. Haasen and R.I. Jaffee (Acta Metallurgica Press, in print); J. Hafner, Phys.Rev. B28,1734(1983).Google Scholar
11. Cohen, M.H. and Heine, V., Phys.Rev. 122,1821(1962).Google Scholar
12. Hamann, D.R., Sclüter, M., and Chiang, C., Phys.Rev.Lett. 43, 1494(1979).Google Scholar
13. Kerker, G., J.Phys.C (Solid State) 13,L189(1980).Google Scholar
14. Bachelet, G.B., Hamann, D.R., and Schlüter, M., Phys.Rev. B26, 4199(1982).Google Scholar
15. Hafner, J., J.Phys.F (Metal Physics) 6,1243(1976).Google Scholar
16. Hafner, J., Phys.Rev. B21,406(1980).Google Scholar
17. Jones, H.D., J.Chem.Phys. 55,2640(1971).Google Scholar
18. Minoo, H., Deutsch, C., and Hansen, J.P., J.Physique (Paris) Lett. 38,L191(1981).Google Scholar
19. Hayter, J.B., Pynn, R., and Suck, J.B., J.Phys.F (Metal Physics) 13,Ll(1983).Google Scholar
20. Mon, K.K., Gann, R., and Stroud, D., Phys.Rev. A24,2145(1981).Google Scholar
21. Kahl, G. and Hafner, J., Phys.Rev. A29,3310(1984).Google Scholar
22. Pastore, G. and Tosi, M.P., Physica 124B,383(1984).Google Scholar
23. Kahl, G. and Hafner, J., Z.Physik B58,283(1985).Google Scholar
24. Pasturel, A., Hafner, J., and Hicter, P., Phys.Rev. B32,5009(1985).Google Scholar
25. Kahl, G. and Hafner, J., J.Phys.F (Metal Physics) 15,1629(1985).Google Scholar
26. Pasturel, A. and Hafner, J., in Proc.3rd.Int.Conference on the Structure of Non-Crystalline Materials, ed. by Chr.Janot (Les Editions de Physique, in print) and Phys.Rev.B, submitted.Google Scholar
27. See, e.g.Stroud, D. and Ashcroft, N.W., Phys.Rev. B5,371(1972).Google Scholar
28. Waseda, Y., The Structure of Non-Crystalline Materials - Liquids and Amorphous Solids (McGraw Hill, New York 1980).Google Scholar
29. Heine, V. and Weaire, D., Phys.Rev. 152,603(1966).Google Scholar
30. See, e.g. Lugt, W. van der and Geertsma, W., J.Non-Cryst. Solids 61+62,187(1984).Google Scholar
31. Pauling, L., The Nature of the Chemical Bond (Cornell University Press, Ithaca 1952), Sec. 12.5.Google Scholar
32. These studies have also been supplemented by an investigation of the difference electron densities in intermetallic compounds. see Hafner, J., J.Phys.F (Metal Physics) 15,1879(1985).Google Scholar
33. Kahl, G. and Hafner, J., to be published.Google Scholar
34. Ramakrishnan, T.V. and Youssouff, M., Phys.Rev. B19,2775(1979); A.D.J.Haymet and D.W.Oxtoby, J.Chem.Phys. 74,2559(1981); A.D.J.Haymet, J.Chem.Phys. 78,4641(1983).Google Scholar
35. Baus, M. and Colot, J.L., J.Phys.C (Solid State) 18,L365(1985).Google Scholar
36. Novikov, V.N., Phys.Lett. A104,103(1984).Google Scholar
37. Angelie, A. and Pelissier, J.L., Physica 121A,207(1983).Google Scholar
38. Bratkovsky, A.M., Vaks, V.G., and Trefilov, A.V., Phys.Lett. A103,75(1984).CrossRefGoogle Scholar
39. Moriarty, J.A., Young, D.A., and Ross, M., Phys.Rev. B30,578(1984).Google Scholar
40. Pelissier, J.L., Physica 121A,217(1983); 126A,271(1984); 126A,474(1984); 128A,363(1984).Google Scholar
41. Pelissier, J.L., Phys.Lett. A103,345(1984).Google Scholar
42. Hasegawa, M. and Young, W.H., J.Phys.F (Metal Physics) 7,2271(1977).Google Scholar
43. Soma, T., Matsuo, H., and Funaki, M., phys.stat.solidi (b) 108,221 108,221(1981); Z.A.Gurskii and W.I.Baranitskii, Preprint ITF-82-3R, Institute of Theoretical Physics, Ukrainian Academy of Sciences.Google Scholar
44. Landa, A.I., Panin, V.E., and Zhorovkov, M.F., phys.stat.solidi (b), 108,113(1981).Google Scholar
45. Bhatia, A.B. and March, N.H., Phys.Lett. A51,401(1975); see also W.Geertsma, Physica 132B,337(1985).Google Scholar