Ab initio melting curve of copper by the phase coexistence approach

Journal of Chemical Physics

Volumn 120, Issue 6, 2004, Pages 2872-2878

  Vocadlo L ^a   Alfe D ^a   Price, G D ^a   Gillan, M J ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; COPPER; CURVE FITTING; DATA ACQUISITION; ELECTRONIC STRUCTURE; ERROR ANALYSIS; GIBBS FREE ENERGY; HIGH PRESSURE EFFECTS; HIGH TEMPERATURE EFFECTS; MATHEMATICAL MODELS; MELTING; PHASE TRANSITIONS; PHONONS; THERMODYNAMIC PROPERTIES;

AB INITIO SYSTEMS; PHASE COEXISTENCE;

MOLECULAR DYNAMICS;

EID: 1542636136     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1640344     Document Type: Article

References (36)

1. O. Sugino and R. Car, Phys. Rev. Lett. 74, 1823 (1995).
2. G. A. de Wijs, G. Kresse, and M. J. Gillan, Phys. Rev. B 57, 8223 (1998).
3. D. Alfè, M. J. Gillan, and G. D. Price, Nature (London) 401, 462 (1999).
4. D. Alfè, G. D. Price, and M. J. Gillan, Phys. Rev. B 65, 165118 (2002).
5. L. Vočadlo and D. Alfè, Phys. Rev. B 65, 214105 (2002).
6. J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Söderlind, F. H. Streitz, and L. H. Yang, J. Phys.: Condens. Matter 14, 2825 (2002).
7. D. Errandonea, B. Schwager, R. Ditz, C. Gessmann, R. Boehler, and M. Ross, Phys. Rev. B 63, 132104 (2001).
8. A. Laio, S. Bernard, G. L. Chiarotti, S. Scandolo, and E. Tosatti, Science 287, 1027 (2000).
9. A. B. Belonoshko, R. Ahuja, and B. Johansson, Phys. Rev. Lett. 84, 3638 (2000).
10. A. B. Belonoshko, R. Ahuja, O. Eriksson, and B. Johansson, Phys. Rev. B 61, 3838 (2000).
11. D. Alfè, M. J. Gillan, and G. D. Price, J. Chem. Phys. 116, 6170 (2002).
12. D. Alfè, Phys. Rev. B 68, 064423 (2003).
13. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
14. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
15. J. A. Moriarty, in Shock Waves in Condensed Matter, edited by Y. M. Gupta (Plenum, New York, 1986), p. 101.
16. J. Akella and G. C. Kennedy, J. Geophys. Res. 76, 4969 (1971).
17. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
18. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
19. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13298 (1991).
20. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (2002).
21. S. Narasimhan and S. de Gironcoli, Phys. Rev. B 65, 064302 (2002).
22. N. D. Mermin. Phys. Rev. 137, A1441 (1965).
23. S. Nosé, Mol. Phys. 52, 255 (1984).
24. D. Alfè, program available at http://chianti.geol.ucl.ac.uk/ ~dario (1998).
25. J. P. Poirier and A. Tarantola, Phys. Earth Planet. Inter. 109, 1 (1998).
26. http://www.webelements.com
27. G. Nilsson and S. Rolandson, Phys. Rev. B 7, 2393 (1973).
28. L. H. Cohen, W. Klement, Jr., and G. C. Kennedy, Phys. Rev. 145, 519 (1967).
29. S. M. Foiles and J. B. Adams, Phys. Rev. B 40, 5909 (1989).
30. J. F. Lutsko, D. Wolf, S. R. Philpot, and S. Yip, Phys. Rev. B 40, 2841 (1989).
31. J.-W. Jeong and K. J. Chang. J. Phys.: Condens. Matter 11, 3799 (1999).
32. J. A. Moriarty, D. A. Young, and M. Ross, Phys. Rev. B 30, 578 (1984).
33. D. Alfè and M. J. Gillan, Phys. Rev. B 68, 205212 (2003).
34. R. Boehler, D. Errandonea, and M. Rossa, High Press. Res. 22, 479 (2002).
35. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
36. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).