Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 21, 2003, Pages

  Ruban, A V ^a   Simak, S I ^b   Shallcross, S ^b   Skriver, H L ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; COPPER; GOLD;

AB INITIO CALCULATION; ACCURACY; ARTICLE; ENERGY; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS;

EID: 4043129783     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.214302     Document Type: Article

References (40)

1. D. G. Pettifor, Bonding and Structure of Molecules and Solids (Clarendon Press, Oxford, 1995).
2. V. Ozolins, C. Wolverton, and A. Zunger, Phys. Rev. B 57, 6427 (1998).
3. A. V. Ruban, I. A. Abrikosov, and H. L. Skriver, Phys. Rev. B 51, 12958 (1995).
4. L. G. Ferreira, V. Ozolins, and A. Zunger, Phys. Rev. B 60, 1687 (1999).
5. M. A. Krivoglaz, Diffraction of X-Rays and Neutrons in Imperfect Crystals (Springer, Berlin, 1991);
6. M. A. Krivoglaz, Diffuse Scattering of X-Rays and Neutrons by Fluctuations (Springer, Berlin, 1996).
7. A. G. Khachaturyan, Theory of Structural Transformations in Solids (Wiley, New York, 1983).
8. C. Amador, W. R. L. Lambrecht, M. van Schilfgaarde, and B. Segal, Phys. Rev. B 47, 15276 (1993);
9. Phys. Rev. B C. Amador and G. Bozzolo, 49, 956 (1994).
10. J. S. Faulkner, Prog. Mater. Sci. 27, 1 (1982).
11. B. L. Györffy, Phys. Rev. B 5, 2382 (1972).
12. F. Ducastelle, Order and Phase Stability in Alloys (North-Holland, Amsterdam, 1991).
13. A. V. Ruban and H. L. Skriver, Comput. Mater. Sci. 15, 119 (1999).
14. N. E. Christensen and S. Satpathy, Phys. Rev. Lett. 55, 600 (1985).
15. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
16. L. Vitos, B. Johansson, J. Kollar, and H. L. Skriver, Phys. Rev. A 61, 52511 (2000);
17. L. Vitos, B. Johansson, J. Kollar, and H. L. Skriver, Phys. Rev. B 62, 10046 (2000).
18. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13 298 (1991);
19. Phys. Rev. B J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, 46, 6671 (1992).
20. A. V. Ruban and H. L. Skriver, Phys. Rev. B 66, 024201 (2002);
21. Phys. Rev. B A. V. Ruban, S. I. Simak, P. A. Korzhavyi, and H. L. Skriver, 66, 024202 (2002).
22. I. A. Abrikosov, A. M. N. Niklasson, S. I. Simak, B. Johansson, A. V. Ruban, and H. L. Skriver, Phys. Rev. Lett. 76, 4203 (1996);
23. I. A. Abrikosov, S. I. Simak, B. Johansson, A.V. Ruban, and H. L. Skriver, Phys. Rev. B 56, 9319 (1997).
24. A. Khein, D. J. Singh, and C. J. Umrigar, Phys. Rev. B 51, 4105 (1995).
25. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).
26. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996);
27. G. Kresse J. Furthmüller Phys. Rev. B 54, 11169 (1996).
28. A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990).
29. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
30. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999);
31. Phys. Rev. B P. E. Blöchl, 50, 17953 (1994).
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1972).
33. Z. W. Lu, S.-H. Wei, and Z. Zunger, Europhys. Lett. 21, 221 (1993).
34. A. I. Frenkel, E. A. Stern, A. Rubshtein, A. Voronel, and Yu. Rosenberg, J. Phys. IV 7, 1005 (1997).
35. O. Malis, K. F. Ludwig, Jr., D. L. Olmsted, and B. Chakraborty, Philos. Mag. B 79, 869 (1999).
36. A. Christensen, A. V. Ruban, P. Sotlze, K. W. Jacobsen, H. L. Skriver, and J. K. Norskov, Phys. Rev. B 56, 5822 (1997).
37. N. Papanikolaou, R. Zeller, P. H. Dederichs, and N. Stefanou, Phys. Rev. B 55, 4157 (1997).
38. A. V. Ruban and H. L. Skriver, Phys. Rev. B 55, 8801 (1997).
39. J. D. Eshelby, Solid State Phys. 3, 79 (1956).
40. A. K. Niessen and A. R. Miedema, Ber. Bunsenges. Phys. Chem. 87, 717 (1983).