Thermodynamics of mixing and ordering in solid solutions with coupled substitutions: A computer simulation approach
Final Report Abstract
In this project we studied - an order/disorder model of Al,Si in cordierite, - a model of coupled Al,Si and O,N order/disorder of in BaYb-sialon, - a model of coupled substitution of Ca + Mg = Na + Al in diopside-jadeite pyroxene, - a model of coupled substitution of Ca + Mg - K + AI in diopside-K-jadeite pyroxene, - a model of coupled substitution of Ca + Ca = Na + Eu in powellite solid solution, - a model of mixing and ordering in pyrope-grossular garnets, - a model of mixing and ordering in Ca,Mg carbonates, - a model of coupled substitution of Mg + Si = Al + Al in pyrope-majorite garnets, - a model of coupled substitution of Ca + Ge = Fe + Fe in Ca-Fe-Ge analogues of pyrope-majorite solid solution. The main results of the project are - a flexible Monte Carlo code is developed and tested for different types of solid solutions; - new self-consistent set of empirical interatomic potentials is developed and tested against independent quantum mechanical calculations; - global strain relaxation is recognized as the main driving force of ordering in solid solutions with size mismatch; - charge mismatch is recognized as the main factor governing the properties of s.s. with coupled substitutions; - cluster expansion procedure is used to investigate variation of physical and structural properties of Mg-cordierite across the order/disorder transition; - new type of coupled cation/anion ordering is proposed for SiAlONs; - new ordered compounds are predicted in several solid solution systems.
Publications
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E.A. Juarez-Arellano, V.L. Vinograd, D.J. Wilson, A. Friedrich , K. Knorr, A. Lieb, Gale J.D., W. Schnick W., B. Winkler. (2006) Compressibility and ordering studies of (Ba,Sr)Yb-SiAlON. Crystallography at High Pressures. Dubna, Rusia. 28 September -1 October, 2006.
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V.L. Vinograd, B. Winkler and J.D. Gale (2006) Virtual Solid Solution Laboratory - a tool for quantitative description of mixing and order/disorder effects in minerals, Eos Trans. AGU, 57(52), Fall Meet. Suppl., Abstract.
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V.L. Vinograd, B. Winkler and J.D. Gale (2007) Monte Carlo simulation of the C2/c - P2/n phase transition in omphacite. Deutsche Gesellschaft für Kristallographie (DGK), Bremen. 5-9. März, 2007. Z. Kristallogr. Suppl. 25, 2007, XVII.
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V.L. Vinograd, B. Winkler, M.H.F. Sluiter, B.P. Burton and J.D. Gale (2007) Thermodynamics of mixing in complex oxides based on force-field models. (Invited) Multiscale approach to alloys: advances and challenges. June 17-19, Stockholm/Sigtuna, Sweden.
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V.L. Vinograd, B.P. Burton, J.D. Gale, N.L. Allan, B.Winkler (2006) Activitycomposition relations in the system calcite-magnesite, CaCO3 - MgCO3, from atomistic simulations Berichte der Deutschen Mineralogischen Ges., Beih. z. Eur. J. Mineral. Vol. 18. 2006, No 1. P. 149. DMG 2006 Tagung, Hannover 25-27 September 2006
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V.L. Vinograd, E. A. Juarez-Are llano, A. Friedrich, K. Knorr, J.D. Gale, B. Winkler (2006) Monte Carlo simulation of crystallographic site occupancies in SrYbSi2A12O2N5. Deutsche Gesellschaß für Kristallographie (DGK), Freiburg, Germany. 3-6 April, 2006. Z. Kristallogr. Suppl. 23, 2006, 130.
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V.L. Vinograd, O.G. Safonov, L.L. Perchuk, D. Wilson, B. Winkler and J.D. Gale (2007) Thermodynamic modeling of mixing properties of the solid solution in the system KAlSi2Oe - CaMgSi2Oo. The 111 International School of Earth's Sciences, September 2-9, Odessa, Ukraine.
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Vinograd V.L., Burton, B.P., Gale, J.D., Allan, N.L., Winkler, B. (2007) Activitycomposition relations in the system CaCOj - MgCOs predicted from static structure energy calculations and Monte Carlo simulations. Geochim. Cosmochim. Acta 71, 974-983
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Vinograd V.L., Juarez-Arellano E.A., Lieb A., Knorr K., Schnick W., Gale J.D., Winkler B. (2007) Coupled Al/Si and O/N order/disorder in BaYb[Si 4-xAlxOxN7-x] sialon: neutron powder diffraction and Monte Carlo simulations. Z. Kristallogr. 222, 402-415
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Vinograd V.L., Perchuk L.L., Gerya T.V., Putnis A., Winkler B., Gale J.D. (2007) Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites. Petrology 15(5) 459-473
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Vinograd V.L., Winkler B., Wilson D.J., Putnis A., Gale J.D. (2006) Monte Carlo simulation of mixing in Ca3Fe2Ge3
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Vinograd V.L., Winkler, B., Putnis, A., Gale, J.D., Sluiter, M. H.F. (2006) Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions. Chemical Geology, 225, 304-313
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Vinograd, V.L., Sluiter, M.H.F. (2006) Thermodynamics of mixing in pyrope - grossular, MgsA^SisO^ - CasA^SisOn, solid solution from lattice dynamics calculations and Monte Carlo simulations. American Mineralogist, 91, 1815-1830
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Vinograd, V.L.,Winkler, B., Putnis, A., Kroll, H., Milman, V., Gale, J.D., and Fabrichnaya, O. B. (2006) Thermodynamics of pyrope - majorite, MgsAfeSisOn - Mg4Si4Ui2, solid solution from atomistic model calculations. Molecular Simulations, 32(2):85-99
