Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 13, 2003, Pages

  Wu, Eric J ^a   Ceder, Gerbrand ^a   van de Walle, Axel ^b  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALLOY; COPPER; GOLD; PALLADIUM;

ALGORITHM; ARTICLE; CALCULATION; ENTROPY; FORCE; MODEL; PREDICTION; VIBRATION;

EID: 0038778541     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.134103     Document Type: Article

References (37)

1. J M. Sanchez, F. Ducastelle, and D. Gratias, Physica A128, 334 (1984).
2. F. Ducastelle, Order and Phase Stability in Alloys (Elsevier Science, Amsterdam, 1991).
3. D. de Fontaine, Solid State Phys.47, 33 (1994).
4. G. Ceder, M. Asta, and D. de Fontaine, Physica C177, 106 (1991).
5. A. Zunger, in Statics and Dynamics of Alloy Phase Transformations, NATO Advanced Study Institute, Series B: Physics, edited by P. E. Turchi and A. Gonis (Plenum Press, New York, 1994), p. 361.
6. M. Asta, R. McCormack, and D. de Fontaine, Phys. Rev. B48, 748 (1993).
7. B. Fultz, Phys. Rev. B52, 3315 (1995).
8. L. Anthony, J K. Okamoto, and B. Fultz, Phys. Rev. Lett.70, 1128 (1993).
9. L. Anthony, Phys. Rev. Lett.73, 3034 (1994).
10. L J. Nagel, L. Anthony, and B. Fultz, Philos. Mag. Lett.72, 421 (1995).
11. M E. Manley and B. Fultz, Philos. Mag. B80, 1167 (2000).
12. A. van de Walle and G. Ceder, Phys. Rev. B61, 5972 (2000).
13. A. van de Walle, G. Ceder, and U V. Waghmare, Phys. Rev. Lett.80, 4911 (1998).
14. V. Ozoliņš, C. Wolverton, and A. Zunger, Phys. Rev. B58, R5897 (1998).
15. P D. Tepesch, J. Am. Ceram. Soc.79, 2033 (1996).
16. V. Ozoliņš and M. Asta, Phys. Rev. Lett.86, 448 (2001).
17. M. Asta and V. Ozoliņš, Phys. Rev. B64, 094104 (2001).
18. C. Wolverton and V. Ozoliņš, Phys. Rev. Lett.86, 5518 (2001).
19. G D. Garbulsky and G. Ceder, Phys. Rev. B49, 6327 (1994).
20. I M. Robertson, J. Phys.: Condens. Matter3, 8181 (1991).
21. M. Sluiter, M. Weinart, and Y. Kawazoe, Europhys. Lett.43, 183 (1998).
22. M. Sluiter and Y. Kawazoe, Philos. Mag. A78, 1353 (1998).
23. M H F. Sluiter, M. Weinert, and Y. Kawazoe, Phys. Rev. B59, 4100 (1999).
24. P. Ghosez, Phys. Rev. B60, 836 (1999).
25. P. Giannozzi, Phys. Rev. B43, 7231 (1991).
26. A. van de Walle and G. Ceder, Rev. Mod. Phys.74, 11 (2002).
27. S. Wei and M Y. Chou, Phys. Rev. Lett.69, 2799 (1992).
28. S. Wei and M Y. Chou, Phys. Rev. B50, 2221 (1994).
29. K. Kunc and R M. Martin, Phys. Rev. Lett.48, 406 (1982).
30. G. Kresse and J. Furthmüller, Comput. Mater. Sci.6, 15 (1996).
31. G. Kresse and J. Furthmüller, Phys. Rev. B54, 11 169 (1996).
32. G. Kresse and D. Joubert, Phys. Rev. B59, 1758 (1999).
33. P E. Blöchl, Phys. Rev. B50, 17 953 (1994).
34. A. Zunger, Phys. Rev. Lett.65, 353 (1990).
35. D. Morgan, J D. Althoff, and D. de Fontaine, J. Phase Equilib.19, 559 (1998).
36. P D. Bogdanoff and B. Fultz, Philos. Mag. B79, 753 (1999).
37. G. Garbulsky, Ph.D. thesis, http://burgaz.mit.edu/PUBLICATIONS/theses.php