First-principles calculations of free energies of unstable phases: The case of fcc W

Physical Review Letters

Volumn 102, Issue 6, 2009, Pages

  Ozolins, V ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; MOLECULAR DYNAMICS;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; EXPERIMENTAL DATUM; FIRST-PRINCIPLES CALCULATIONS; LONG WAVELENGTHS; PHONON MODES; SHORT WAVELENGTHS; STANDING PROBLEMS;

DYNAMICS;

EID: 61349118085     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.102.065702     Document Type: Article

References (28)

1. H. Okamoto, in Binary Alloy Phase Diagrams, edited by, T.B. Massalski, (ASM International, Materials Park, Ohio, 1990), 2nd ed.
2. L. Kaufman and H. Bernstein, Computer Calculations of Phase Diagrams (Academic Press, New York, 1970).
3. N. Saunders and P. Miodownik, CALPHAD: A Comprehensive Guide (Elsevier, New York, 1998).
4. D. Pettifor, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 1, 305 (1977); CCCTD6 0364-5916 10.1016/0364-5916(77)90009-8
5. H.L. Skriver, Phys. Rev. B PRBMDO 0163-1829 31, 1909 (1985). 10.1103/PhysRevB.31.1909
6. G.W. Fernando, Phys. Rev. B PRBMDO 0163-1829 41, 11813 (1990). 10.1103/PhysRevB.41.11813
7. P.J. Craievich, Phys. Rev. Lett. 72, 3076 (1994). PRLTAO 0031-9007 10.1103/PhysRevLett.72.3076
8. A. Fernandez Guillermet, Phys. Rev. B PRBMDO 0163-1829 51, 10364 (1995). 10.1103/PhysRevB.51.10364
9. K. Einarsdotter, Phys. Rev. Lett. 79, 2073 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.79.2073
10. C. Asker, Phys. Rev. B PRBMDO 1098-0121 77, 220102(R) (2008). 10.1103/PhysRevB.77.220102
11. G. Grimvall, Ber. Bunsen-Ges. Phys. Chem. BBPCAX 0940-483X 102, 1083 (1998).
12. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 47, 558 (1993). 10.1103/PhysRevB.47.558
13. J.P. Perdew, Phys. Rev. B PRBMDO 0163-1829 54, 16533 (1996). 10.1103/PhysRevB.54.16533
14. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 41, 7892 (1990). 10.1103/PhysRevB.41.7892
15. G. Kresse and J. Hafner, J. Phys. Condens. Matter JCOMEL 0953-8984 6, 8245 (1994). 10.1088/0953-8984/6/40/015
16. S. Nose, J. Chem. Phys. 81, 511 (1984). JCPSA6 0021-9606 10.1063/1.447334
17. W.G. Hoover, Phys. Rev. A 31, 1695 (1985). PLRAAN 1050-2947 10.1103/PhysRevA.31.1695
18. H. Flyvbjerg and H.G. Petersen, J. Chem. Phys. 91, 461 (1989). JCPSA6 0021-9606 10.1063/1.457480
19. P.B. Allen and J.C.K. Hui, Zeitschrift für Physik B-Condensed Matter 37, 33 (1980).
20. A. Heiming, Phys. Rev. B PRBMDO 0163-1829 40, 11425 (1989); 10.1103/PhysRevB.40.11425
21. A. Heiming Phys. Rev. B PRBMDO 0163-1829 43, 10948 (1991). 10.1103/PhysRevB.43.10948
22. E.G. Moroni, Phys. Rev. Lett. 76, 2758 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.76.2758
23. P. Souvatzis, Phys. Rev. Lett. 100, 095901 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.095901
24. N. Saunders, CALPHAD Comput. Coupling Phase Diagrams Thermochem. 12, 351 (1988). 0364-5916 CCCTD6 10.1016/0364-5916(88)90038-7
25. P. Gustafson, Int. J. Thermophys. 6, 395 (1985). IJTHDY 0195-928X 10.1007/BF00500270
26. U. Pinsook and G.J. Ackland, Phys. Rev. B PRBMDO 0163-1829 58, 11252 (1998); 10.1103/PhysRevB.58.11252
27. U. Pinsook G.J. Ackland Phys. Rev. B PRBMDO 0163-1829 62, 5427 (2000). 10.1103/PhysRevB.62.5427
28. J.R. Morris and K.M. Ho, Phys. Rev. B PRBMDO 0163-1829 63, 224116 (2001). 10.1103/PhysRevB.63.224116