Exploring the configurational space of binary alloys: Different sampling for different cell shapes

Physical Review B - Condensed Matter and Materials Physics

Volumn 74, Issue 1, 2006, Pages

  Trimarchi, G ^a   Graf, P ^a   Zunger, A ^a  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33745944482     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.014204     Document Type: Article

References (26)

1. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic Press, New York, 2001).
2. F. Ducastelle, Order And Phase Stability in Alloys (North-Holland, Amsterdam, 1991).
3. K. Binder, Monte Carlo Simulation in Statistical Physics: An Introduction (Springer-Verlag, Berlin, 1997).
4. L. G. Ferreira, S.-H. Wei, and A. Zunger, Int. J. Supercomput. Appl. IJSAE9 0890-2720 5, 34 (1991).
5. A. Franceschetti and A. Zunger, Nature (London) NATUAS 0028-0836 10.1038/46995 402, 60 (1999).
6. M. T. Yin and M. L. Cohen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.50.2006 50, 2006 (1984).
7. S. Froyen and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.3770 29, 3770 (R) (1984).
8. S. Froyen and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28.3258 28, 3258 (1983).
9. A. Y. Liu and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.10272 41, 10727 (1990).
10. S.-H. Wei and H. Krakauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.55.1200 55, 1200 (1985).
11. P. Weinberg, Electron Scattering Theory for Ordered and Disordered Matter (Clarendon, Oxford, 1990).
12. R. Magri, S.-H. Wei, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.11388 42, 11388 (1990).
13. A. V. Ruban, S. Shallcross, S. I. Simak, and H. L. Skriver, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125115 70, 125115 (2004).
14. Z. W. Lu, D. B. Laks, S.-H. Wei, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.6642 50, 6642 (1994).
15. C. Wolverton, V. Ozolins, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.4332 57, 4332 (1998).
16. V. Blum and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70. 155108 70, 155108 (2004).
17. G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1374 4, 391 (2005).
18. V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.165113 72, 165113 (2005).
19. P. A. Graf, K. Kim, W. B. Jones, and G. L. W. Hart, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2142091 87, 243111 (2005).
20. S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi, Science SCIEAS 0036-8075 220, 671 (1983).
21. A. E. Eiben and J. E. Smith, Introduction to Evolutionary Computing (Springer, New York, 2003).
22. K. Kim, P. A. Graf, and W. B. Jones, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2005.03.005 208, 735 (2005).
23. S. V. Barabash, V. Blum, S. Mueller, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 (to be published).
24. A. Zunger, in Statistics and Dynamics of Alloys Phase Transformations, NATO ASI Ser., Ser. B NABPDS 0258-1221 (Plenum Press, NY, 1994), p. 361.
25. D. B. Laks, L. G. Ferreira, S. Froyen, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.12587 46, 12587 (1992).
26. V. Blum and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 020103 69, 020103 (R) (2004).