Vacancy concentration in Al from combined first-principles and model potential calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 5, 2003, Pages

  Carling, Karin M ^a   Wahnström, Göran ^a   Mattsson, Thomas R ^b   Sandberg, Nils ^c   Grimvall, Göran ^c  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM;

ARTICLE; CALCULATION; CONCENTRATION (PARAMETERS); ELECTRIC POTENTIAL; ENERGY; ENTHALPY; ENTROPY; MELTING POINT; TEMPERATURE DEPENDENCE; VIBRATION;

EID: 0037299138     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.054101     Document Type: Article

References (54)

1. H.J. Wollenberger, in Point Defects, 4th ed., edited by R.W. Cahn and P. Haasen, Physical Metallurgy, Vol. 2 (Elsevier Science BV, Amsterdam, The Netherlands, 1996), Chap. 18.
2. J.L. Bocquet, G. Brebec, and Y. Limoge, in Diffusion in Metals and Alloys, 4th ed., edited by R.W. Cahn and P. Haasen, Physical Metallurgy, Vol. 1 (Elsevier Science BV, Amsterdam, The Netherlands, 1996), Chap. 7.
3. Y. Kraftmakher, Phys. Rep.299, 79 (1998).
4. J.-E. Kluin, Philos. Mag. A65, 1263 (1992).
5. T. Hehenkamp, J. Phys. Chem. Solids55, 907 (1994).
6. R W. Cahn, Nature (London)397, 656 (1999).
7. M J. Fluss, S. Berko, B. Chakraborty, K R. Hoffmann, P. Lippel, and R W. Siegel, J. Phys. F: Met. Phys.14, 2831 (1984).
8. A. Khellaf, A. Seeger, and R M. Emrick, Metall. Trans.43, 186 (2002).
9. A. Seeger and H. Mehrer, in Vacancies and Interstitials in Metals, edited by A. Seeger, D. Schumacher, W. Schilling, and J. Diehl (North-Holland, Amsterdam, 1970), p. 1.
10. A. Seeger, D. Wolf, and H. Mehrer, Phys. Status Solidi B48, 481 (1971).
11. R W. Balluffi, J. Nucl. Mater.69/70, 240 (1978).
12. V. Levy, J M. Lanore, and J. Hillairet, Philos. Mag.28, 373 (1973).
13. M. Doyama and J S. Koehler, Phys. Rev.134, A522 (1964).
14. M J. Fluss, S. Berko, B. Chakraborty, P. Lippel, and R W. Siegel, J. Phys. F: Met. Phys.14, 2855 (1984).
15. G. Neumann, V. Tölle, and C. Tuijn, Physica B271, 21 (1999).
16. H M. Gilder and D. Lazarus, Phys. Rev. B11, 4916 (1975).
17. J N. Mundy, Phys. Status Solidi B144, 233 (1987).
18. P. Hohenberg and W. Kohn, Phys. Rev.136, B864 (1964).
19. W. Kohn and L J. Sham, Phys. Rev.140, A1133 (1965).
20. M J. Gillan, J. Phys.: Condens. Matter1, 689 (1989).
21. A. De Vita and M J. Gillan, J. Phys.: Condens. Matter3, 6225 (1991).
22. R. Benedek, L H. Yang, C. Woodward, and B I. Min, Phys. Rev. B45, 2607 (1992).
23. A. Caro, D A. Drabold, and O F. Sankey, Phys. Rev. B49, 6647 (1994).
24. N. Chetty, M. Weinert, T S. Rahman, and J W. Davenport, Phys. Rev. B52, 6313 (1995).
25. D E. Turner, Z Z. Zhu, C T. Chan, and K M. Ho, Phys. Rev. B55, 13 842 (1997).
26. M I. Baskes, M. Asta, and S G. Srinivasan, Philos. Mag. A81, 991 (2001).
27. K. Carling, G. Wahnström, T R. Mattsson, A E. Mattsson, N. Sandberg, and G. Grimvall, Phys. Rev. Lett.85, 3862 (2000).
28. M J. Mehl and B M. Klein, Physica B172, 211 (1991).
29. H M. Polatoglou, M. Methfessel, and M. Scheffler, Phys. Rev. B48, 1877 (1993).
30. T. Hoshino, N. Papanikolaou, R. Zeller, P H. Dederichs, M. Asato, T. Asada, and N. Stefanou, Comput. Mater. Sci.14, 56 (1999).
31. T. Hoshino, T. Mizuno, M. Asato, and H. Fukushima, Metall. Trans.42, 2206 (2001).
32. L. Vitos, Phys. Rev. B64, 014107 (2001).
33. G. Grimvall, Thermophysical Properties of Materials (Elsevier, Amsterdam, 1999).
34. R D. Hatcher, R. Zeller, and P H. Dederichs, Phys. Rev. B19, 5083 (1979).
35. J P. Perdew, J A. Chevary, S H. Vosko, K A. Jackson, M R. Pederson, D J. Singh, and C. Fiolhais, Phys. Rev. B46, 6671 (1992);
36. Phys. Rev. BJ P. PerdewJ A. ChevaryS H. VoskoK A. JacksonM R. PedersonD J. SinghC. Fiolhais48, 4978(E) (1993).
37. L. Hansen et al., Center for Atomic Scale Materials Physics (CAMP), Denmark Technical University, Lyngby, Denmark; with local extensions by L. Bengtsson.
38. G. Kresse and J. Furthmüller, Phys. Rev. B54, 11 169 (1996).
39. D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
40. G. Kresse and J. Hafner, J. Phys.: Condens. Matter6, 8245 (1994).
41. M C. Payne, M P. Teter, D C. Allan, T A. Arias, and J D. Joannopoulos, Rev. Mod. Phys.64, 1045 (1992).
42. H J. Monkhorst and J D. Pack, Phys. Rev. B13, 5188 (1976).
43. F. Ercolessi and J. Adams, Europhys. Lett.26, 583 (1994).
44. I J. Robertson, V. Heine, and M C. Payne, Phys. Rev. Lett.70, 1944 (1993).
45. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Oxford Science, Oxford, 1987).
46. T R. Mattsson and A E. Mattsson, Phys. Rev. B66, 214110 (2002).
47. Y. Mishin, M R. Sørensen, and A F. Voter, Philos. Mag. A81, 2591 (2001).
48. N. Sandberg, B. Magyari-Köpe, and T R. Mattsson, Phys. Rev. Lett.89, 065901 (2002).
49. S. Kurth, J P. Perdew, and P. Blaha, Int. J. Quantum Chem.75, 889 (1999).
50. U. Klemradt, B. Drittler, T. Hoshino, R. Zeller, P H. Dederichs, and N. Stefanou, Phys. Rev. B43, 9487 (1991).
51. P A. Korzhavyi, I A. Abrikosov, B. Johansson, A V. Ruban, and H L. Skriver, Phys. Rev. B59, 11 693 (1999).
52. K M. Ho and K P. Bohnen, Phys. Rev. B32, 3446 (1985).
53. Sometimes the “divacancy association entropy” (formula presented) is defined, instead of the binding entropy.
54. P. Erhart, P. Jung, H. Schult, and H. Ullmaier, in Atomic Defects in Metals, edited by H. Ullmeier, Landolt-Börnstein, New Series, Group III, Vol. 25 (Springer-Verlag, Berlin, Heidleberg, 1991).