Beyond the point defect limit: Solid solutions, phase diagrams and trace-element partitioning

Physical Chemistry Chemical Physics

Volumn 5, Issue 11, 2003, Pages 2190-2196

  Lavrentiev, M Yu ^a,c   Allan, N L ^a   Purton, J A ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b DARESBURY LABORATORY   (United Kingdom)

^c NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM OXIDE; MAGNESIUM OXIDE; OXIDE; TRACE ELEMENT;

CONCENTRATION (PARAMETERS); CONFERENCE PAPER; LIQUID; MELTING POINT; MONTE CARLO METHOD; PARTICLE SIZE; PHYSICAL CHEMISTRY; SOLID; STOICHIOMETRY;

EID: 0038115409     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b300153a     Document Type: Conference Paper

References (36)

1. E.g., D. de Fontaine, Solid State Phys., 1994, 47, 33.
2. N. F. Mott and M. T. Littleton, Trans. Faraday Soc., 1938, 34, 485.
3. E.g., A. B. Lidiard, J. Chem. Soc., Faraday Trans. 2, 1989, 85, 541.
4. E.g., C. R. A. Catlow and W. C. Mackrodt, Computer Simulation of Solids, C. R. A. Catlow and W. C. Mackrodt, ed., Berlin, Springer-Verlag, 1982, ch. 1.
5. E.g., M. B. Taylor, G. D. Barrera, N. L. Allan, T. H. K. Barron and W. C. Mackrodt, Faraday Discuss., 1997, 106, 377.
6. All ionic radii in this paper for sixfold coordination are taken from R. D. Shannon, Acta Crystallogr., 1976, A32, 751.
7. For a review see N. L. Allan, J. D. Blundy, J. A. Purton, M. Yu. Lavrentiev and B. J. Wood, Solid Solutions in Silicate and Oxide Systems of Geological Importance, ed. C. A. Geiger, vol. 3, European Mineralogical Union Notes in Mineralogy, series editors G. Papp and T. G. Weiszburg, Eötvös University Press, Budapest, 2001, ch. 11.
8. E.g., D. McKenzie and R. K. O'Nions, J. Petrol., 1991, 32, 1021; K. Putirka, J. Geophys. Res., 1999, 104, 2817.
9. E.g., D. McKenzie and R. K. O'Nions, J. Petrol., 1991, 32, 1021; K. Putirka, J. Geophys. Res., 1999, 104, 2817.
10. G. V. Lewis and C. R. A. Catlow, J. Phys. C: Solid State Phys., 1985, 18, 1149.
11. P. D. Tepesh, 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; A. F. Kohan and G. Ceder, Phys. Rev. B, 1996, 54, 805.
12. P. D. Tepesh, 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; A. F. Kohan and G. Ceder, Phys. Rev. B, 1996, 54, 805.
13. N. I. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys., 1953, 21, 1087.
14. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, San Diego-London, 2nd edn., 2002.
15. J. A. Purton, G. D. Barrera, N. L. Allan and J. D. Blundy, J. Phys. Chem. B, 1998, 102, 5202.
16. N. L. Allan, G. D. Barrera, M. Yu. Lavrentiev, I. T. Todorov and J. A. Purton, J. Mater. Chem., 2001, 11, 63.
17. M. Yu. Lavrentiev, N. L. Allan, G. D. Barrera and J. A. Purton, J. Phys. Chem. B, 2001, 105, 3594.
18. D. A. Kofke and E. D. Glandt, Mol. Phys., 1988, 64, 1105.
19. K. J. Smolander, Phys. Scr., 1990, 42, 485.
20. M. Matsui and G. D. Price, Nature, 1991, 351, 735.
21. B. Kapusta and M. Guillope, Phys. Earth Planet. Inter., 1993, 75, 205.
22. J. D. Kubicki and A. C. Lasaga, Am. J. Sci., 1992, 292, 153.
23. A. B. Belonoshko, Geochim. Cosmochim. Acta, 1994, 58, 4039.
24. A. B. Belonoshko and L. S. Dubrovinsky, Am. Mineral., 1996, 81, 303.
25. R. C. Doman, J. B. Barr, R. N. McNally and A. M. Alper, J. Am. Ceram. Soc., 1963, 46, 313.
26. Concise Encyclopedia of Chemistry, Walter de Gruyter, Berlin-New York, 1994.
27. E.g., J. B. Thompson, Researches in Geochemistry, P. H. Abelson, ed. John Wiley, New York, 1967, vol. II, p. 340.
28. N. L. Allan, G. D. Barrera, J. A. Purton, C. E. Sims and M. B. Taylor, Phys. Chem. Chem. Phys., 2000, 2, 1099.
29. F. Trojer and H. Konopicky, Radex Rundsch., 1949, 4, 16.
30. E.g., J. A. Purton, N. L. Allan, J. D. Blundy and E. A. Wasserman, Geochim. Cosmochim. Acta, 1996, 60, 4977.
31. M. Kanzaki, in Physics meets mineralogy, ed. H. Aoki, Y. Syono and R. J. Hemley, Cambridge University Press, Cambridge, 2000, ch. 6.4, pp. 381-389.
32. J. A. Purton, J. D. Blundy and N. L. Allan, Am. Mineral., 2000, 85, 1087.
33. N. Onuma, H. Higuchi, H. Watika and H. Nasagawa, Earth Planet. Sci. Lett., 1968, 5, 47.
34. J. D. Blundy and B. J. Wood, Nature, 1994, 372, 452.
35. E.g., W. van Westrenen, N. L. Allan, J. D. Blundy, J. A. Purton and B. J. Wood, Geochim. Cosmochim. Acta, 2000, 64, 1629.
36. L. M. Henderson and F. C. Kracek, J. Am. Chem. Soc., 1927, 49, 739.