Comparison of embedded-atom models and first-principles calculations for A1 phase equilibrium

Computational Materials Science

Volumn 18, Issue 2, 2000, Pages 199-204

  Jaffe, John E ^a   Kurtz, Richard J ^a   Gutowski, Maciej ^a,b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

Aluminum; Embedded atom model; Generalized gradient approximation; High pressure; Local density approximation; Phase transition

Indexed keywords

EID: 0347997559     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(00)00096-3     Document Type: Article

References (12)

1. M.S. Daw, S.M. Foiles, M.I. Baskes, Mater. Sci. Reports 9 (1993) 251.
2. F. Ercolessi, J.B. Adams, Europhys. Lett. 26 (1994) 583.
3. Y. Mishin, D. Farkas, M.J. Mehl, D.A. Papaconstantopoulos, Phys. Rev. B 59 (1999) 3393.
4. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
5. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
6. J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533.
7. N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, Can. J. Chem. 70 (1992) 560.
8. N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, unpublished.
9. J.E. Jaffe, A.C. Hess, J. Chem. Phys. 105 (1996) 10983.
10. Z. Lin, J.E. Jaffe, A.C. Hess, J. Phys. Chem. A 103 (1999) 2117.
11. J.C. Boettger, S.B. Trickey, Phys. Rev. B 51 (1995) 15623.
12. J.C. Boettger, S.B. Trickey, Phys. Rev. B 53 (1996) 3007.