Fast free-energy calculations for unstable high-temperature phases

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 5, 2012, Pages

  Antolin, Nikolas ^a   Restrepo, Oscar D ^a   Windl, Wolfgang ^a  

^a The Ohio State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84865644642     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.054119     Document Type: Article

References (23)

1. W. Petry, A Heiming, J. Trampenau, M. Alba, C. Herzig, H. R. Schober, and G. Vogel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.10933 43, 10933 (1991).
2. A. Heiming, W. Petry, J. Trampenau, M. Alba, C. Herzig, H. R. Schober, and G. Vogel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.10948 43, 10948 (1991).
3. J. Trampenau, A. Heiming, W. Petry, M. Alba, C. Herzig, W. Miekeley, and H. R. Schober, Phys. Rev. B 1098-0121 10.1103/PhysRevB.43.10963 43, 10963 (1991).
4. M. F.-X. Wagner and W. Windl, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2008.08.043 56, 6232 (2008).
5. P. Souvatzis, O. Eriksson, M. I. Katsnelson, and S. P. Rudin, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2008.06.016 44, 888 (2009).
6. O. Hellman, I. A. Abrikosov, and S. I. Simak, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.180301 84, 180301 (2011).
7. P. Souvatzis, S. Arapan, O. Eriksson, and M. Kastnelson, Europhys. Lett. 0295-5075 10.1209/0295-5075/96/66006 96, 66006 (2011).
8. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
9. D. Alfé, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.03.010 180, 2622 (2009).
10. M. Mehl, http://cst-www.nrl.navy.mil/users/mehl/phonons/bcc/point04/.
11. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.558 47, 558 (1993);
12. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.14251 49, 14251 (1994).
13. vasp and many other ab initio codes by default only allow calculations for small displacements. To avoid having the code override the input of a large displacement, it needs a simple modification.
14. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
15. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
16. J. L. Murray, in Binary Alloy Phase Diagrams, 2nd ed., edited, T. B. Massalski, (ASM International, Materials Park, OH, 1990), Vol. 3, p. 3502.
17. J. P. Abriata, J. C. Bolcich, and H. A. Peretti, in Binary Alloy Phase Diagrams, 2nd ed., edited by, T. B. Massalski, (ASM International, Materials Park, OH, 1990), Vol. 3, p. 2128.
18. CRC Handbook of Chemistry and Physics, 87th ed., edited by D. R. Lide (CRC Press, Boca Raton, FL, 2006).
19. N. G. Stoddard, P. Pichler, G. Duscher, and W. Windl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.95.025901 95, 025901 (2005);
20. W. Windl, ECS Trans. 10.1149/1.2980295 16, 89 (2008).
21. H. Ogi, S. Kai, H. Ledbetter, R. Tarumi, and M. Hirao, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.01.002 52, 2075 (2004).
22. P. F. Paradis, T. Ishikawa, and S. Yoda, Int. J. Thermophys. 0195-928X 10.1023/A:1022326618592 24, 239 (2003).
23. N. Antolin and W. Windl (unpublished).