First-principles equations of state and elastic properties of seven metals

Physical Review B - Condensed Matter and Materials Physics

Volumn 72, Issue 21, 2005, Pages

  Bercegeay, C ^a   Bernard, S ^a  

^a CEA DIF   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 29744466464     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.72.214101     Document Type: Article

References (49)

1. A. Dewaele, P. Loubeyre, and M. Mezouar, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.094112 70, 094112 (2004). For all metals a Vinet formulation was used to fit the P(V) data. In these experiments, helium was the pressure transmitting medium, which leads to quasihydrostatic conditions. The bulk modulus was fixed to its ultrasonic value during the EOS fit.
2. Y. Akahama, H. Kawamura, and T. Le Bihan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.275503 87, 275503 (2001).
3. H. Xia, G. Parthasarathy, H. Luo, Y. K. Vohra, and A. L. Ruoff, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.6736 42, 6736 (1990).
4. Y. K. Vohra and P. T. Spencer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.3068 86, 3068 (2001).
5. R. Ahuja, L. Dubrovinsky, N. Dubrovinskaia, J. M. Osorio Guillen, M. Mattesini, B. Johansson, and T. Le Bihan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.184102 69, 184102 (2004).
6. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
7. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
8. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
9. A. Khein, D. J. Singh, and C. J. Umrigar, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.4105 51, 4105 (1995).
10. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
11. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
12. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.3641 58, 3641 (1998).
13. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
14. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikani, Ph. Ghosez, J.-Y. Raty, and D. C. Allan, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002), ABINIT is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (http://www.abinit.org).
15. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
16. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
18. L. Fast, J. M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.17431 51, 17431 (1995).
19. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
20. J.-P. Poirier, Introduction to the Physics of the Earth's Interior (Cambridge University Press, Cambridge, 1991), p. 64.
21. M. J. Mehl, B. M. Klein, and D. A. Papaconstantopoulos, in Intermetallic Compounds: Principles and Practice, edited by, J. H. Westbrook, and, R. L. Fleischer, (Wiley, New York, 1993), Vol. I, Chap., pp. 195-210.
22. S. L. Qiu and P. M. Marcus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.054103 68, 054103 (2003). Following Qiu and Marcus, if in the calculation the c/a ratio is kept constant while the volume changes, a constrained bulk modulus K(c) is defined as: K(c)=29(C11+C12+2C13+C33/2). If c/a is allowed to change with the volume, the bulk modulus should be calculated as K=[C33(C11+C12)-2C132](C11+C12+2C33-4C13). It can be noticed that since C11+C12, C13, and C33 are not affected by the internal relaxation, there is no internal relaxation effect on either K(c) or K.
23. X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.10337 55, 10337 (1997).
24. X. Gonze and C. Lee, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55. 10355 55, 10355 (1997).
25. N. W. Ashcroft and D. A. Mermin, Solid State Physics (HRW International Editions, New York, 1976), pp. 492-493.
26. J. C. Boettger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.035103 64, 035103 (2001).
27. R. E. Cohen and O. Gülseren, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.224101 63, 224101 (2001).
28. P. Söderlind and J. A. Moriarty, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.10340 57, 10340 (1998).
29. Y. Wang, D. Chen, and X. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.3220 84, 3220 (2000).
30. O. Gülseren and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.064103 65, 064103 (2002).
31. F. H. Featherston and J. R. Neighbours, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.130.1324 130, 1324 (1963).
32. K. W. Katahara, M. H. Manghnani, and E. S. Fisher, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.322666 47, 434 (1976).
33. A. D. B. Woods, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.136.A781 136, A781 (1964).
34. J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Söderlind, F. H. Streitz, and L. H. Yang, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/305 14, 2825 (2002).
35. R. McQueen, S. Marsh, J. Taylor, J. Fritz, and W. Carter, High Velocity Impact Phenomena (Academic, New York, 1970), pp. 531-543.
36. J. A. Morgan, High Temp. - High Press. HTHPAK 0018-1544 6, 195 (1974).
37. O. L. Anderson, D. G. Isaak, and S. Yamamoto, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.342969 65, 1534 (1989).
38. D. Errandonea, Y. Meng, M. Somayazulu, and D. Häusermann, Physica B PHYBE3 0921-4526 10.1016/j.physb.2004.10.030 355, 116 (2004).
39. J. E. Jaffe, R. J. Kurtz, and M. Gutowski, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(00)00096-3 18, 199 (2000).
40. S. A. Ostanin and V. Y. Trubitsin, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/36/001 9, L491 (1997).
41. F. Jona and P. M. Marcus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.094113 63, 094113 (2001).
42. T. Tsuchiya and K. Kawamura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.094115 66, 094115 (2002).
43. J. C. Boettger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.174107 67, 174107 (2003).
44. P. M. Sutton, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.91.816 91, 816 (1953).
45. G. N. Kamm and G. A. Alers, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1713309 35, 327 (1964).
46. J. J. F. Thomas, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.175.955 175, 955 (1968).
47. J. W. C. Overton and J. Gaffney, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.98.969 98, 969 (1955).
48. Y. Hiki and A. V. Granato, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.144.411 144, 411 (1966).
49. E. S. Fisher and C. J. Renken, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.135.A482 135, A482 (1964).