Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods

Journal of Physics Condensed Matter

Volumn 16, Issue 27, 2004, Pages

  Todorov, I T ^a   Allan, N L ^a   Lavrentiev, M Yu ^a,d   Freeman, C L ^a   Mohn, C E ^b   Purton, J A ^c  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSITY OF OSLO   (Norway)

^c DARESBURY LABORATORY   (United Kingdom)

^d NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ENTHALPY; ENTROPY; FREE ENERGY; LATTICE VIBRATIONS; MAGNESIA; MANGANESE COMPOUNDS; MONTE CARLO METHODS; PARAMETER ESTIMATION; PRESSURE EFFECTS; THERMAL EFFECTS; THERMODYNAMICS;

LATTICE STATICS; POTENTIAL DIFFERENCES; SPECIAL QUASIRANDOM STRUCTURES (SQS); THERMODYNAMIC INTEGRATION;

SOLID SOLUTIONS;

EID: 3142660595     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/16/27/011     Document Type: Article

References (32)

1. de Fontaine D 1994 Solid State Phys. 47 33
2. e.g. Catlow C R A and Mackrodt W C 1982 Computer Simulation of Solids ed C R A Catlow and W C Mackrodt (Berlin: Springer) chapter 1
3. Norgett M J 1974 Harwell Report AERE-R 7650, AEA Technology Harwell Laboratory, Didcot, Oxon OX11 0RA
4. e.g. Taylor M B, Barrera G D, Allan N L, Barron T H K and Mackrodt W C 1997 Faraday Discuss. 106 377
5. Taylor M B, Barrera G D, Allan N L, Barron T H K and Mackrodt W C 1998 Comput. Phys. Commun. 109 135
6. Taylor M B, Barrera G D, Allan N L and Barron T H K 1997 Phys. Rev. B 56 14380
7. Sanchez J M, Ducastelle F and Gratias D 1984 Physica A 128 334
8. Zunger A, Wei S-H, Ferreira L G and Benard J E 1990 Phys. Rev. Lett. 65 353
9. van der Walle A and Ceder G 2002 Rev. Mod. Phys. 74 11
10. McCormack R and Burton B P 1997 Comput. Mater. Sci. 8 153
11. Burton B P and van der Walle A 2003 Phys. Chem. Minerals 30 88
12. Kofke D A and Glandt E D 1988 Mol. Phys. 64 1105
13. Frenkel D and Smit B 2002 Understanding Molecular Simulation 2nd edn (San Diego, CA: Academic)
14. Marquez F M, Cienfuegos C, Pongsai B K, Lavrentiev M Yu, Allan N L, Purton J A and Barrera G D 2003 Modelling Simul. Mater. Sci. Eng. 11 115
15. de Villiers J P R, Buseck P R and Steyn H S 1998 Miner. Mag. 62 333
16. Raghavan S, Iyengar G N K and Abraham K P 1985 J. Chem. Thermodyn. 17 585
17. Wood B J, Hackler R T and Dobson D P 1994 Contrib. Mineral Petrol. 115 438
18. Allan N L, Barrera G D, Fracchia R M, Lavrentiev M Yu, Taylor M B, Todorov I T and Purton J A 2001 Phys. Rev. B 63 094203
19. Allan N L, Barrera G D, Lavrentiev M Yu, Todorov I T and Purton J A 2001 J. Mater. Chem. 11 63
20. Lavrentiev M Yu, Allan N L, Barrera G D and Purton J A 2001 J. Phys. Chem. B 105 3594
21. Metropolis N I, Rosenbluth A W, Rosenbluth M N, Teller A H and Teller E 1953 J. Chem. Phys. 21 1087
22. Lewis G V and Catlow C R A 1985 J. Phys. C: Solid State Phys. 18 1149
23. Dick B G and Overhauser A W 1958 Phys. Rev. 112 90
24. Gripenberg H, Seetharaman S and Staffansson L I 1978-79 Chem. Scr. 13 162
25. Raghavan S 1971 PhD Thesis Indian Institute of Science, Bangalore
26. e.g. Thompson J B 1967 Researches in Geochemistry vol 2, ed P H Abelson (New York: Wiley) p p 340
27. Allan N L, Barron T H K and Bruno J A O 1996 J. Chem. Phys. 105 8300
28. Geiger C A (ed) 2001 European Mineralogical Union Notes in Mineralogy vol 3 Solid Solutions in Silicate and Oxide Systems series eds G Papp and T G Weiszburg (Budapest: Eötvös University Press) chapter 4
29. e.g. Anderson O L 1995 Equations of State of Solids for Geophysics and Ceramic Science (Oxford: Oxford University Press)
30. Barron T H K, private communication
31. Le Page Y 1987 J. Appl. Crystallogr. 20 264
32. Bakken E, Allan N L, Barron T H K, Mohn C E, Todorov I T and Stølen S 2003 Phys. Chem. Chem. Phys. 5 2237