Structure and stacking-fault energy in metals Al, Pd, Pt, Ir, and Rh

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 22, 2004, Pages

  Cai, J ^a   Wang, F ^b   Lu, C ^b   Wang, Y Y ^b  

^a NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^b INSTITUTE OF HIGH PERFORMANCE COMPUTING   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; IRIDIUM; METAL; PALLADIUM; PLATINUM; RHODIUM;

ARTICLE; ATOM; BINDING AFFINITY; CALCULATION; DENSITY FUNCTIONAL THEORY; ENERGY; PARAMETER; STRUCTURE ANALYSIS;

EID: 42749106110     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.224104     Document Type: Article

References (26)

1. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
2. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
3. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
4. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
5. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
6. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
7. M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984); M. I. Baskes, ibid. 46, 2727 (1992); R. A. Johnson, ibid. 41, 9717 (1990); S. M. Foiles, M. I. Baskes, and M. S. Daw, ibid. 33, 7983 (1986); J. Cai and Y. Y. Ye, ibid. 54, 8398 (1996); 64, 035402 (2001); A. Voter and S. P. Chen, Mater. Res. Soc. Symp. Proc. 82, 175 (1987).
8. J. Cai, Phys. Status Solidi B 203, 345 (1997).
9. J. A. Zimmerman, H. Gao, and F. F. Abraham, Modell. Simul. Mater. Sci. Eng. 8, 103 (2000).
10. M. J. Mehl and D. A. Papaconstantopoulos, Phys. Rev. B 54, 4519 (1996).
11. M. J. Mehl, D. A. Papaconstantopoulos, N. Kioussis, and M. Herbranson, Phys. Rev. B 61, 4894 (2000).
12. D. L. Medlin, S. M. Foiles, and D. Cohen, Acta Mater. 49, 3689 (2001).
13. M. A. Meyers, O. Vohringer, and V. A. Lubarda, Acta Mater. 49, 4025 (2001).
14. J. Cai, D. S. Wang, S. J. Liu, S. Q. Duan, and B. K. Ma, Phys. Rev. B 60, 15 691 (1999).
15. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77: The Art of Scientific Computing, 2 ed., Vol. 1 Fortran Numerical Recipes (Cambridge University Press, Cambridge, 1997), p. 443.
16. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
17. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
18. J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498 (1954).
19. J. Hartford, B. von Sydow, G. Wahnstrom, and B. I. Lundqvist, Phys. Rev. B 58, 2487 (1998).
20. J. Frenkel, Z. Phys. 37, 572 (1926).
21. J. K. Mackenzie, PhD thesis, Bristol University, UK, 1949.
22. J. R. Rice, J. Mech. Phys. Solids 40, 239 (1992).
23. N. M. Rosengaard and H. L. Skriver, Phys. Rev. B 47, 12 865 (1993).
24. J. Cai and J.-S. Wang, Eur. Phys. J. B 28, 45 (2002); Modell. Simul. Mater. Sci. Eng. 10, 469 (2002); J. Cai, C. Lu, P. H. Yap, and Y. Y. Wang, Appl. Phys. Lett. 81, 3453 (2002).
25. J. Cai and J.-S. Wang, Eur. Phys. J. B 28, 45 (2002); Modell. Simul. Mater. Sci. Eng. 10, 469 (2002); J. Cai, C. Lu, P. H. Yap, and Y. Y. Wang, Appl. Phys. Lett. 81, 3453 (2002).
26. J. Cai and J.-S. Wang, Eur. Phys. J. B 28, 45 (2002); Modell. Simul. Mater. Sci. Eng. 10, 469 (2002); J. Cai, C. Lu, P. H. Yap, and Y. Y. Wang, Appl. Phys. Lett. 81, 3453 (2002).