Ab initio interionic potentials for NaCl by multiple lattice inversion

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 6, 2002, Pages 641061-6410610

  Zhang, Shuo ^a   Chen, Nanxian ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

SODIUM CHLORIDE;

AB INITIO CALCULATION; ARTICLE; CRYSTAL; ELECTRIC POTENTIAL; ENERGY; MOLECULAR DYNAMICS; PHASE TRANSITION; TEMPERATURE;

EID: 0036696246     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.66.064106     Document Type: Article

References (37)

1. J. Hafner, Acta Mater. 48, 71 (2000).
2. R. A. Jackson and K. A. Mort, Comput. Mater. Sci. 17, 230 (2000).
3. M. B. Taylor, G. D. Barrera, N. L. Allan, T. H. K. Barron, and W. C. Mackrodt, Comput. Phys. Commun. 109, 135 (1998).
4. N. L. Allan and W. C. Mackrodt, Philos. Mag. B 69, 871 (1994).
5. J. D. Gale, Philos. Mag. B 73, 3 (1996).
6. K. Ihata and H. Okazaki, J. Phys.: Condens. Matter 9, 1477 (1997).
7. J. H. Harding and D. J. Harris, Phys. Rev. B 60, 2740 (1999).
8. J. G. Rodeja, M. Meyer, and M. Hayoun, Modell. Simul. Mater. Sci. Eng. 9, 81 (2000).
9. J. D. Gale, C. R. A. Catlow, and W. C. Mackrodt, Modell. Simul. Mater. Sci. Eng. 1, 73 (1992).
10. J. A. Purton, D. M. Bird, S. C. Parker, and D. W. Bullett, J. Chem. Phys. 110, 8090 (1999).
11. C. R. A. Catlow, Computer Modelling in Inorganic Crystallography (Academic, London, 1997), pp. 56-59.
12. M. C. Payne, I. J. Robertson, D. Thomson, and V. Heine, Philos. Mag. B 73, 191 (1996).
13. N. X. Chen, Z. D. Chen, and Y. C. Wei, Phys. Rev. E 55, R5 (1997).
14. N. X. Chen, X. J. Ge, W. Q. Zhang, and F. W. Zhu, Phys. Rev. B 57, 14 203 (1998).
15. V. Vitek, MRS Bull. 21 (2), 20 (1996).
16. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
17. CASTEP, Molecular Simulation Software, 1998.
18. I. Yoji, M. Masakazu, and T. Tatsuo, Thin Solid Films 381, 176 (2001).
19. http://www.accelrys.com/cerius2/castep.html
20. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
21. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
22. J. M. Recio, E. Francisco, M. Flórez, and A. M. Pendás, J. Phys.: Condens. Matter 5, 4975 (1993).
23. M. J. L. Sangster, J. Phys. Chem. Solids 34, 355 (1973).
24. Z. Peng, C. S. Ewig, M-J. Hwang, M. Waldman, and A. T. Hagler, J. Phys. Chem. 101, 7243 (1997).
25. H. Zhang and M. S. T. Bukowinski, Phys. Rev. B 44, 2495 (1991).
26. A. J. Cohen and R. G. Gorden, Phys. Rev. B 12, 3228 (1975).
27. D. L. Heinz and R. Jeanloz, Phys. Rev. B 30, 6045 (1984); Y. Sato-Sorensen, J. Geophys. Res. 88, 3543 (1983).
28. D. L. Heinz and R. Jeanloz, Phys. Rev. B 30, 6045 (1984); Y. Sato-Sorensen, J. Geophys. Res. 88, 3543 (1983).
29. F. Lantelme, P. Turq, B. Quentrec, and J. W. E. Lewis, Mol. Phys. 28, 1537 (1975).
30. J. Shanker, M. P. Sharma, S. S. Kushwah, J. Phys. Chem. Solids 60, 603 (1999).
31. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 78, 533 (1993).
32. M. Dixon and M. J. L. Sangster, J. Phys. C 9, L5 (1976).
33. J. W. E. Lewis, K. Singer, J. Chem. Soc., Faraday Trans. 2 71, 41 (1975).
34. T. Koishi and S. Tamaki, J. Non-Cryst. Solids 250-252, 501 (1999).
35. M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 25, 45 (1964).
36. J. W. E. Lewis and K. Singer, J. Chem. Soc., Faraday Trans. 2 71, 41 (1975).
37. R. M. Fracchia, G. D. Barrera, N. L. Allen, T. H. K. Barron, and W. C. Mackrodt, J. Phys. Chem. Solids 59, 435 (1998).