Hostname: page-component-cd9895bd7-jn8rn Total loading time: 0 Render date: 2024-12-27T01:41:38.195Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab-Initio Calojiations of Phase Diagrams of Binary Simplemetal Alloys

Published online by Cambridge University Press:  15 February 2011

J. Hafner
J. Hafner*
Affiliation:
Institut für Theoretische Physik, Technische Universität Wien, Karlsplatz 13, A-1040 Wien, Austria
Get access

Abstract

The combined application of electronic and thermodynamic perturbation theories allows for an ab-initio calculation of the phase diagrams of binary simple-metal alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 19: Symposium E – Alloy Phase Diagrams , 1982 , 1
Copyright
Copyright © Materials Research Society 1983

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Wigner, E. P. and Seitz, F., Phys. Rev. 43, 804 (1933).Google Scholar
2. Harrison, W. A., Phys. Rev. 136A, 1107 (1964).Google Scholar
3. Belenkij, A. Ya., Gurskii, Z. A. and Krasko, G. L., Sov. Phys. - Solid State 15, 2326 (1974).Google Scholar
4. Beauchamp, P., Taylor, R. and Vitek, V., J. Phys. F (Metal Physics) 5, 2017 (1975).Google Scholar
5. Hafner, J., J. Physics F (Metal Physics) 6, 1243 (1976).CrossRefGoogle Scholar
6. Pettifor, D. G., Phys. Rev. Lett. 42, 846 (1979).Google Scholar
7. Watson, R. E. and Bennett, L. H., Phys. Rev. Lett. 43, 1130 (1979).CrossRefGoogle Scholar
8. Williams, A. R., Gelatt, C. D. and Moruzzi, V.L., Phys. Rev. Lett. 44, 429 (1980).Google Scholar
9. Moruzzi, V. L., Janak, J. F. and Williams, A. R., Calculated Electronic Properties of Metals (Pergamon, New York, 1978).Google Scholar
10. Hackenbracht, D. and Kübler, J., Z. Physik B 35, 27 (1979).Google Scholar
11. Kunc, K. and Martin, R. M., Phys. Rev. B 24, 2311 (1981).Google Scholar
12. Kunc, K. and Martin, R. M., Phys. Rev. Letters 48. 406 (1982).Google Scholar
13. Choquard, P., The Anharmenic Crystal (Benjamin, New York, 1967).Google Scholar
14. Hansen, J. P. and McDonald, I. R., Theory of simple Liquids (Academic Press, New York, 1976).Google Scholar
15. Heine, V. and Weaire, D., Solid State Physics 24, 250 (1970);Google Scholar
15a Harrison, W. A., Pseudopotentials in the Theory of Metals (Benjamin, New York, 1966).Google Scholar
16. Finnis, M. W., J. Phys. F (Metal Physics) 4, 1645 (1974).Google Scholar
17. Abarenkov, I. V. and Heine, V., Phil. Mag. 12, 1249 (1965).Google Scholar
18. Hamann, D. R., Schluter, M. and Chiang, C., Phys. Rev. Letters 43, 1494 (1979)Google Scholar
19. Kerker, G. P., J. Phys. C (Solid State Physics) 13, L 189 (1980).Google Scholar
20. Phillips, J. C. and Kleinman, L., Phys. Rev. 116, 287 (1959).CrossRefGoogle Scholar
21. Zunger, A. and Cohen, M. L., Phys. Rev. B 18, 5449 (1978);Google Scholar
21a Zunger, A. and Ratner, M. A., Chem. Phys. 30, 423 (1978)Google Scholar
22. Hafner, J., Z. Physik B 22, 351 (1975);Google Scholar
22aB 24, 41 (1976).Google Scholar
23. Bachelet, G. B., Hamann, D. R. and Schlüter, M., Phys. Rev. B (in print).Google Scholar
24. Hafner, J. and von Heimendahl, L., Phys. Rev. Letters 42, 386 (1979);Google Scholar
24a Hafner, J., Phys. Rev. B 21, 406 (1980).Google Scholar
25. Pauling, L., The Nature of the Chemical Bond (Cornell University Press, Ithaca 1952), Sec. 12.5.Google Scholar
26. Hafner, J. in: Liquid Metals 76, Evans, R. and Greenwood, D. A. eds. (The Institute of Physics, Bristol, 1977), p. 107.Google Scholar
27. Yin, M. T. and Cohen, M. L., Phys. Rev. Lett. 41, 191 (1978);Google Scholar
27a Solid State Comm. 38, 625 (1981);Google Scholar
27b Ihm, J. and Cohen, M. L., Phys. Rev. B 24, 4224 (1981).Google Scholar
28. Lam, P. K. and Cohen, M. L., Phys. Rev. B 24, 4224 (1981).CrossRefGoogle Scholar
30. Hafner, J., Phys. Rev. B 10, 4151 (1974).CrossRefGoogle Scholar
31. Morita, A. and Soma, T., Solid State Commn. 11, 927 (1972).Google Scholar
32. McMahan, A. K. and Moriarty, J. A., Phys. Rev. Letters 49,809(1982).Google Scholar
33. Hafner, J. and Heine, V. (to be published).Google Scholar
34. Miedema, A. R., de Chatel, P. F. and de Boer, F. R., Physica 100B, 1 (1980).Google Scholar
35. Pettifor, D. G. and Gelatt, C. D. (to be published);Google Scholar
35a Pettifor, D. G. in: Atomistics of Fracture, NATO Acvanced Study Institute (Plenum, New York, 1982).Google Scholar
36. Hafner, J., Phys. Rev. B 15, 617 (1977);Google Scholar
36aB 19, 5094 (1979).Google Scholar
37. Blandin, A. P. in: Phase Stability in Metals and Alloys, Rudmarn, P. S., Stringer, J. and Jafee, R. I. (McGraw-Hill, New York 1967), p. 115;Google Scholar
37a Heine, V. in: The Physics of Metals, Ziman, J. M. ed. (Cambridge University Press 1969), p. 1;Google Scholar
37b Stroud, D. and Ashcroft, N. W., J. Phys. F (Metal Physics) 1, 113.Google Scholar
38. Evans, R., Lloyd, P. and Mujibur Rahman, S. M., J. Phys. F (Metal Physics) 9, 1939 (1979).Google Scholar
40. Solt, G., Phys. Rev. B 18, 722 (1978).Google Scholar
41. Hafner, J. and Punz, G. (to be published).Google Scholar
42. Leung, C. H., J. Phys. F (Metal Physics) 9, 179 (1979);Google Scholar
42a Mujibur Rahman, S. M., J. Phys. F (Metal Physics) 11, 1011 (1981).Google Scholar
43. Khwaya, F. A., knatsnelson, A. A., Silonov, V. M. and Krushchov, M. M., phys. stat. sol. (b) 82, 701 (1977).Google Scholar
44. St. John, J. and Bloch, A. N., Phys. Rev. Lett. 33, 1095 (1974);Google Scholar
44a Chelikowsky, J. R. and Phillips, J. C., Phys. Rev. B 17, 2453 (1978);Google Scholar
43b Zunger, A., Phys. Rev. Lett. 44, 582 (1980).Google Scholar
45. Inglesfield, J. E., J. Phys. C (Solid State) 4, 1003 (1971).CrossRefGoogle Scholar
46. Krasko, G. L. and Makhnovetskii, A. B., Sov. Physics - Solid State 15, 2082 (1974).Google Scholar
47. Pyme, R. and Ebbsjö, I., J. Phys. F (Metal Physics) 1, 744 (1971);Google Scholar
47a Moriarty, J. A., Phys. Rev. B 19, 609 (1979).Google Scholar
48. Straub, G. K. and Wallace, D. C., Phys. Rev. B 3, 1234 (1971).Google Scholar
49. Isihara, A., J. Phys. A (General Physics) 1, 539 (1968).Google Scholar
50. Jones, H., Phys. Rev. A 8, 3215 (1973).Google Scholar
51. Young, W. H. in: Liquid Metals 76, Evans, R. and Greenwood, D. A. eds. (The Institute of Physics, Bristol, 1977), p. 1.Google Scholar
52. Hafner, J., Phys. Rev. A 15, 351 (1977).Google Scholar
53. Andersen, H. C., Chandler, D. and Weeks, J. D., Adv. Chem. Phys. 34, 105 (1976).Google Scholar
54. Mujibur Rahman, S. M., J. Phys. F (Metal Physics) 11, 2301 (1981).CrossRefGoogle Scholar
55. Ruppersberg, H. and Reiter, H., J. Phys. F (Metal Physics) 12, 1311 (1982);Google Scholar
55a Copestake, A. P. and Evans, R., J. Phys. C (Solid State Phys.) 15, 4961 (1982).Google Scholar
56. Stroud, D., Phys. Rev. B 8, 1308 (1973);Google Scholar
56a Stroud, D. and Ashcioft, N. W., Phys. Rev. B 5 371 (1972).Google Scholar
57. Hasegawa, M. and Young, W. H., J. Phys. F (Metal Physics) 7, 2271 (1977).Google Scholar
58. Landa, A. I., Panin, V. E. and Zhorovkov, M. F., phys. stat. solidi (b) 108, 113 (1981);Google Scholar
58a Gurskii, Z. A. and Baranitskii, W. I., Preprint ITF-82-3P, Ukrainian Academy of Sciences.Google Scholar