Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions

Chemical Geology

Volumn 225, Issue 3-4, 2006, Pages 304-313

  Vinograd, Victor L ^a   Winkler, Björn ^a   Putnis, Andrew ^b   Gale, Julian D ^c   Sluiter, Marcel H F ^d  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF MÜNSTER   (Germany)

^c CURTIN UNIVERSITY   (Australia)

^d DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Carbonates; Mixing properties; Static lattice energy calculations

Indexed keywords

CARBONATE; ENTHALPY; MIXING;

EID: 30744440881     PISSN: 00092541     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemgeo.2005.08.023     Document Type: Article

References (29)

1. T.D., Archer, S.E.A., Birse, M.T., Dove, S.A.T., Redfern, J.D., Gale, R.T., Cygan, An interatomic potential model for carbonates allowing for polarization effects. Phys. Chem. Miner. 30, 2003 416-424.
2. J.D., Bass, Elasticity of minerals, glasses, and melts T.J. Ahrens, Mineral Physics and Crystallography. AGU Reference Shelf vol. 2. 1995 American Geophysical Union, 45-63.
3. 3 subsolidus phase diagrams Phys. Chem. Miner. 30, 2003 88-97
4. U., Becker, A., Fernandez-Gonzalez, M., Prieto, R., Harrison, A., Putnis Direct calculation of thermodynamic properties of the barite/celestite solid solution from molecular principles. Phys. Chem. Miner. 27, 2000 291-300.
5. U. Becker K. Pollok Molecular simulations of interfacial and thermodynamic mixing properties of the grossular-andradite garnets Phys. Chem. Miner. 29, 2002 291-300.
6. 2. J. Petrol. 29, 1988 445-522.
7. A., Bosenick, M.T., Dove, C.A., Geiger, Simulation studies of pyrope-grossular solid solutions. Phys. Chem. Miner. 27, 2000 398-418.
8. A., Bosenick, M.T., Dove, E.R., Myers, E.J., Palin, C.I., Sainz-Diaz, B.S., Guiton, M.C., Warren, M.S., Craig, Computational methods for the study of energies of cation distributions: Applications to cation-ordering phase transitions and solid solutions. Mineral. Mag. 65, 2001 193-219.
9. T.S., Bush, J.D., Gale, C.R.A., Catlow, P.D., Battle, Self-consistent interatomic potentials for simulation of binary and ternary oxides. J. Mater. Chem. 4. 1994 831-837.
10. L., Chai A., Navrotsky, R.J., Reeder Energetics of calcium-rich dolomite. Geochim. Cosmochim. Acta 59, 1995 939-944.
11. P.M., Davidson, Ternary iron, magnesium, calcium carbonates: A thermodynamic model for dolomite as an ordered derivative of calcite-structure solid solutions. Am. Mineral. 79, 1994 332-339.
12. M.T. Dove Computer simulations of solid solutions C.A. Geiger Solid Solutions in Silicate and Oxide Systems of Geological Importance EMU Notes in Mineralogy vol. 3 2001 Eötvös University Press, Budapest, 225-249.
13. M.T., Dove, S., Thayaparam, V., Heine, K.D., Hammonds, The phenomenon of low Al/Si ordering temperatures in aluminosilicate framework structures. Am. Mineral. 81, 1996 349-362.
14. D.K., Fisler, J.D., Gale, R.T., Cygan, A shell model for the simulation of rhombohedral carbonate minerals and their point defects. Am. Mineral. 85, 2000 217-224.
15. J.D., Gale, Empirical derivation of interatomic potentials for ionic materials Philos. Mag., B 73 1996 3-19.
16. C.A., Geiger, Thermodynamic mixing properties of binary oxide and silicate solid solutions determined by direct measurements: The role of strain. C.A. Geiger, Solid Solutions in Silicate and Oxide Systems of Geological Importance. EMU Notes in Mineralogy, vol. 3. 2001 Eötvös University Press Budapest, 71-100.
17. J.R., Goldsmith, Phase relations of rhombohedral carbonates R.J. Reeder Carbonates: Mineralogy and Chemistry Reviews in Mineralogy vol. 11. 1983 Mineralogical Society of America Washington, D.C. 145-190
18. 2 solid solutions and decomposition relations. Geochim. Cosmochim. Acta 11, 1957 310-334,
19. T.J.B. Holland R. Powell An internally consistent thermodynamic data set for phases of petrological interest. J. Metamorph. Geol. 16. 1998 309-343.
20. Myers, E.R. 1998. Al/Si ordering in silicate minerals. Ph.D. Dissertation, Newham College, Cambridge.
21. A., Navrotsky, C., Capobianco, Enthalpies of formation of dolomite and magnesian calcite. Am. Mineral. 79, 1987 782-787.
22. 2. Am. Mineral. 84, 1999 1622-1626.
23. 4 polymorphs. Phys. Chem. Miner. 15, 1987 181-190.
24. M.H.F., Sluiter, Y., Kawazoe, Prediction of mixing enthalpy of alloys. Europhys. Lett. 57, 2002 526-532.
25. M.H.F., Sluiter, V.L., Vinograd, Y., Kawazoe, Intermixing tendencies in garnets: Pyrope and grossular. Phys. Rev., B 70, 2004 184120-184124.
26. V.L., Vinograd, M.H.F., Sluiter, B., Winkler, A., Putnis, U., Hålenius, J.D., Gale, U., Becker, Thermodynamics of mixing and ordering in pyrope-grossular solid solution. Mineral. Mag. 68. 2004 101-121.
27. V.L., Vinograd, M.H.F., Sluiter, B., Winkler, A., Putnis, J.D., Gale, Thermodynamics of mixing and ordering in silicates and oxides from static lattice energy and ab initio calculations. M. Warren A. Oganov B. Winkler First-Principles Simulations: Perspectives and Challenges in Mineral Sciences (CECAM workshop. Lion, September 2004) Berichte aus Arbeitskreisen der DGK vol. 14. 2004 Deutsche Gesellschaft für Kristallographie 143-151.
28. M.C., Warren, M.T., Dove, E.R., Myers, A., Bosenick, E.J., Palin, C.I., Sainz-Diaz, B.S., Guiton, Monte Carlo methods for the study of cation ordering in minerals. Mineral. Mag. 65, 2001 221-248.
29. B., Winkler, M.T., Dove, M., Leslie, Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. Am. Mineral. 76, 1991 313-331.