Beyond the point defect limit: Simulation methods for solid solutions and highly disordered systems

Computational Materials Science

Volumn 36, Issue 1-2, 2006, Pages 42-48

  Allan, N L ^a   Barrera, G D ^b   Lavrentiev, M Yu ^c,e   Freeman, C L ^a   Todorov, I T ^d   Purton, J A ^d  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSIDAD NACIONAL DE LA PATAGONIA SAN JUAN BOSCO   (Argentina)

^c CULHAM SCIENCE CENTRE   (United Kingdom)

^d DARESBURY LABORATORY   (United Kingdom)

^e NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

Author keywords

Disorder; Entropy; Garnets; Simulation; Solid solutions

Indexed keywords

COMPUTER SIMULATION; LATTICE VIBRATIONS; MONTE CARLO METHODS; OPTIMIZATION; SOLID SOLUTIONS; THERMODYNAMICS;

BINARY OXIDES; DISORDER; LATTICE STATICS;

POINT DEFECTS;

EID: 33645023472     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.12.083     Document Type: Conference Paper

References (27)

1. D. de Fontaine Cluster approach to order-disorder transformations in alloys Solid State Phys. 47 1994 33 176
2. M.B. Taylor, G.D. Barrera, N.L. Allan, T.H.K. Barron, and W.C. Mackrodt Free energy of formation of defects in polar solids Faraday Discuss. 106 1997 377 387
3. M.B. Taylor, G.D. Barrera, N.L. Allan, and T.H.K. Barron Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics Phys. Rev. B 56 1997 14380 14390
4. J.M. Sanchez, F. Ducastelle, and D. Gratias Generalized cluster description of multicomponent systems Physica A 128 1984 334 350
5. A. van de Walle, and G. Ceder The effect of lattice vibrations on substitutional alloy thermodynamics Rev. Mod. Phys. 74 2002 11 45
6. A. Zunger, S.-H. Wei, L.G. Ferreira, and J.E. Benard Special quasirandom structures Phys. Rev. Lett. 65 1990 353 356
7. E.J. Wu, G. Ceder, and A. van de Walle Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys Phys. Rev. B 67 2003 134103
8. 3 perovskites Comput. Mater. Sci. 8 1997 153 160
9. 3 subsolidus phase diagrams Phys. Chem. Miner. 30 2003 88 97
10. D. Frenkel, and B. Smit Understanding Molecular Simulation second ed. 2002 Academic Press SanDiego, London
11. N.L. Allan, G.D. Barrera, R.M. Fracchia, M.Yu. Lavrentiev, M.B. Taylor, I.T. Todorov, and J.A. Purton Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics Phys. Rev. B 63 2001 094203
12. M.Yu. Lavrentiev, N.L. Allan, G.D. Barrera, and J.A. Purton Ab initio calculation of phase diagrams of ceramics J. Phys. Chem. B 105 2001 3594 3599
13. I.T. Todorov, N.L. Allan, M.Yu. Lavrentiev, C.L. Freeman, C.E. Mohn, and J.A. Purton Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods J. Phys. Condens. Matter 16 2004 S2751 S2770
14. 2 Geochim. Cosmochim. Acta 41 1977 369 377
15. J. Ganguly, W. Cheng, and H.St.C. O'Neil Syntheses, volume, and structural-changes of garnets in the pyrope-grossular join-implications for stability and mixing properties Am. Mineral. 78 1993 583 593
16. A. Bosenick, and C.A. Geiger Powder X-ray diffraction study of synthetic pyrope-grossular garnets between 20 and 295 K J. Geophys. Res. 102 1997 22649 22657
17. C.A. Geiger, and A. Feenstra Molar volumes of mixing of almandine-pyrope and almandine-spessartine garnets and the crystal chemistry and thermodynamic-mixing properties of the aluminosilicate garnets Am. Mineral. 8 1997 571 581
18. 29Si MAS NMR and IR spectroscopic investigation of synthetic pyrope-grossular garnet solid-solutions Am. Mineral. 80 1995 691 704
19. 29Si MAS NMR spectroscopy Am. Mineral. 84 1999 1422 1432
20. A. Bosenick, M.T. Dove, and C.A. Geiger Simulation studies on the pyrope-grossular garnet solid solution Phys. Chem. Miner. 27 2000 398 418
21. W. van Westrenen, N.L. Allan, J.D. Blundy, M.Yu. Lavrentiev, B.R. Lucas, and J.A. Purton Dopant incorporation into garnet solid solutions a breakdown of Goldschmidt's first rule Chem. Commun. 786-787 2003
22. L.S. Land Failure to precipitate dolomite at 25 °C from dilute solution despite 1000-fold oversaturation after 32 years Aquat. Geochem. 4 1998 361 368
23. H. Gamsjäger, E. Königsberger, and W. Preis Lippmann diagrams: theory and application to carbonate systems Aquat. Geochem. 6 2000 119 132
24. M. Prieto, A. Fernádez-González, U. Becker, and A. Putnis Computing Lippmann diagrams from direct calculation of mixing properties of solid solutions: application to the barite-celestite system Aquat. Geochem. 6 2000 133 146
25. D.K. Fisler, J.D. Gale, and R.T. Cygan A shell model for the simulation of rhombohedral carbonate minerals and their point defects Am. Mineral. 85 2000 217 224
26. C.E. Mohn, N.L. Allan, C.L. Freeman, P. Ravindran, and S. Stølen Collective ionic motion in oxide fast-ion-conductors Phys. Chem. Chem. Phys. 6 2004 3052 3055
27. 2.5 a simulation study Phys. Chem. Chem. Phys. 5 2003 2237 2243