Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Mehta, S ^a   Price, G D ^b   Alf D ^b  

^a AWE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

PHASE DIAGRAMS; THERMODYNAMIC PROPERTIES;

GENERALIZED GRADIENT APPROXIMATION (GGA); LOCAL DENSITY APPROXIMATION (LDA); PHASE BOUNDARY;

MAGNESIUM PRINTING PLATES;

EID: 33845283915     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2374892     Document Type: Article

References (42)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).
3. Y. Juan and E. Kaxiras, Phys. Rev. B 48, 14944 (1993).
4. A. Dal Corso, A. Pasquarello, A. Baldereschi, and R. Car, Phys. Rev. B 55, 1180 (1996).
5. F. Favot and A. Dal Corso, Phys. Rev. B 60, 11427 (1999).
6. S. Narasimhan and S. de Gironcoli, Phys. Rev. B 65, 064302 (2002).
7. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B 52, 2550 (1995).
8. A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew, Phys. Rev. B 58, 11266 (1998).
9. J. D. Althoff, P. B. Allen, R. M. Wentzocovitch, and J. A. Moriarty, Phys. Rev. B 48, 13253 (1993).
10. H. Olijnyk and W. B. Holzapfel, Phys. Rev. B 31, 4682 (1985).
11. J. A. Moriarty and J. D. Althoff, Phys. Rev. B 51, 5609 (1995).
12. D. Errandonea, Y. Meng, D. Häusermann, and T. Uchida, J. Phys.: Condens. Matter 15, 1277 (2003).
13. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
14. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
15. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
16. Y. Wang and J. P. Perdew, Phys. Rev. B 44, 13298 (1991).
17. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Perderson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
18. D. Ceperley and B. Alder, Phys. Rev. Lett. 45, 566 (1980).
19. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
20. N. D. Mermin, Phys. Rev. 137, A1441 (1965).
21. G. Kresse, H. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995).
22. D. Alf̀, program available from http://chianti.geol.ucl.ac.uk/ ~dario
23. D. Alf̀, G. D. Price, and M. J. Gillan, Phys. Rev. B 64, 045123 (2001).
24. L. Vočadlo and D. Alf̀, Phys. Rev. B 65, 214105 (2002).
25. D. C. Wallace, Thermodynamics of Crystals (Wiley, New York, 1972).
26. F. Birch, Phys. Rev. 71, 809 (1947).
27. G. L. Clendenon and H. G. Drickamer, Phys. Rev. 135, A 1643 (1964).
28. E. A. Perez-Albuerne, R. L. Clendenon, R. W. Lynch, and H. G. Drickamer, Phys. Rev. 142, 392 (1966).
29. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).
30. R. M. Wentzocovitch and M. L. Cohen, Phys. Rev. B 37, 5571 (1988).
31. F. Jona and P. M. Marcus, Phys. Rev. B 66, 094104 (2002).
32. http://www.webelements.com
33. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1976).
34. I. Barin, Thermochemical Data of Pure Substances (VCH, Weinham, 1993).
35. Y. S. Touloukin, R. K. Kirby, R. E. Taylor, and P. D. Desai, Thermophysical Properties of Matter, The TPRC Data Series Vol. 12 (IFI/Plenum, New York, 1975).
36. P. Wilkes, Solid State Theory in Metallurgy (Cambridge University Press, London, 1973).
37. R. G. McQueen, S. P. Marsh, J. W. Taylor, J. N. Fritz, and W. J. Carter, in High Velocity Impact Phenomena, edited by, R. Kinslow, (Academic, New York, 1970).
38. LASL Shock Hugoniot Data, edited by, S. P. Marsh, (University of California Press, Berkeley, 1980).
39. R. Pynn and G. L. Squires, Proc. R. Soc. London, Ser. A 327, 347 (1972).
40. D. Errandonea, R. Boehler, and M. Ross, Phys. Rev. B 65, 012108 (2001).
41. H. Olijnyk, J. Phys.: Condens. Matter 16, 8791 (2004).
42. D. Errandonea, J. Phys.: Condens. Matter 16, 8795 (2004).