Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging

Physical Chemistry Chemical Physics

Volumn 7, Issue 6, 2005, Pages 1127-1135

  Mohn, Chris E ^a   Lavrentiev, Mikhail Yu ^b,c   Allan, Neil L ^b   Bakken, Egil ^a,d   Stølen, Svein ^a  

^a UNIVERSITY OF OSLO   (Norway)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

^d NORWEGIAN DEFENCE RESEARCH ESTABLISHMENT FFI   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM OXIDE; MAGNESIUM OXIDE; METAL OXIDE; PEROVSKITE;

ARTICLE; CALCULATION; ENTROPY; MONTE CARLO METHOD; PHYSICAL PHASE; SOLID STATE; THERMODYNAMICS;

EID: 16244378867     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b415340e     Document Type: Article

References (25)

1. N. L. Allan, G. D. Barrera, M. Y. Lavrentiev, I. T. Todorov and J. A. Purton, J. Mater. Chem., 2000, 11, 63.
2. N. L. Allan, G. D. Barrera, R. M. Fracchia, M. Y. Lavrentiev, M. B. Taylor, I. T. Todorov and J. A. Purton, Phys. Rev. B, 2001, 63, 94203.
3. I. T. Todorov, N. L. Allan, M. Y. Lavrentiev, C. L. Freeman, C. E. Mohn and J. A. Purton, J. Phys.: Condens. Matter., 2004, 16, 2751.
4. M. Königstein, F. Cora and C. R. A. Callow, J. Solid State Chem., 1998, 137, 261.
5. B. J. Wood, R. T. Hackler and D. P. Dobson, Contrib. Mineral. Petrol., 1994, 115, 438.
6. M. O. Zacate and R. W. Grimes, Philos. Mag. A, 1999, 80, 797.
7. M. O. Zacate and R. W. Grimes, J. Phys. Chem. Solids, 2000, 63, 675.
8. S. V. Stolbov and R. E. Cohen, Phys. Rev. B, 2002, 65, 92203.
9. M. Y. Lavrentiev, N. L. Allan, G. D. Barrera and J. A. Purton, J. Phys. Chem. B, 2001, 105, 3594.
10. P. D. Tepesch, A. F. Kohan, G. D. Garbulsky, G. Ceder, C. Coley, H. T. Stokes, L. L. Boyer, M. J. Mehl, B. P. Burton, K. Cho and J. Joannopoulos, J. Am. Ceram. Soc., 1996, 79, 2033.
11. R. C. Doman, J. B. Barr, R. N. McNally and A. M. Alper, J. Amer. Ceram. Soc., 1964, 46, 313.
12. P. K. Davies and A. Navrotsky, J. Solid State Chem., 1983, 46, 1.
13. A. Bosenick, M. T. Dove, V. Heine and C. A. Geiger, Phys. Chem. Minerals, 2001, 28, 177.
14. E. Bakken, N. L. Allan, T. H. K. Barron, C. E. Mohn, I. T. Todorov and S. Stølen, Phys. Chem. Chem. Phys., 2003, 5, 2237.
15. M. B. Taylor, G. D. Barrera, N. L. Allan and T. H. K. Barron, Phys. Rev. B, 1997, 56, 14380.
16. J. Gale, J. Chem. Soc., Faraday Trans., 1997, 93, 629.
17. N. I. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys, 1953, 21, 1087.
18. D. Frenkel and B. Smit, understanding Molecular Simulation, Academic Press, San Diego, CA and London, 2nd edn., 1999.
19. B. G. Dick and A. W. Overhauser, Phys. Rev., 1958, 112, 90.
20. R. W. Grimes, J. Am. Ceram. Soc., 1994, 77, 378.
21. G. V. Lewis and C. R. A. Callow, J. Phys. C., 1985, 18, 1149.
22. B. Winkler and M. T. Dove, Am. Mineral., 1991, 76, 313.
23. L. Wang, A. Navrotsky, R. Stevens, B. F. Woodfield and J. Boerio-Goates, J. Chem. Thermodyn., 2003, 35, 1151.
24. H. J. Greenwood, Geochim. Cosmochim. Acta, 1979, 43, 1873.
25. C. E. Mohn and S. Stølen, to be published.