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dc.contributor.authorVinograd, V.
dc.contributor.authorGale, Julian
dc.contributor.authorWinkler, B.
dc.date.accessioned2017-01-30T11:11:00Z
dc.date.available2017-01-30T11:11:00Z
dc.date.created2008-11-12T23:36:32Z
dc.date.issued2007
dc.identifier.citationVinograd, Victor L. and Gale, Julian D. and Winkler, Bjorn. 2007. Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from staticlattice energy calculations. Physics and Chemistry of Minerals 34 (10): 713-725.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/9179
dc.identifier.doi10.1007/s00269-007-0189-z
dc.description.abstract

Static lattice energy calculations (SLEC), based on empirical interatomic potentials, have beenperformed for a set of 800 different structures in a 2 2 4 supercell of C2/c diopside with compositionsbetween diopside and jadeite, and with different states of order of the exchangeable Na/Ca and Mg/Al cations. Excess static energies of these structures have been cluster expanded in a basis set of 37 pair-interaction parameters. These parameters have been used to constrain Monte Carlo simulations of temperature-dependent properties in the range of 273?2,023 K and to calculate a temperature?composition phase diagram. The simulations predict the order?disorder transition in omphacite at1,150 20C in good agreement with the experimental data of Carpenter (Mineral Petrol 78:433?440, 1981). The stronger ordering of Mg/Al within the M1 site than of Ca/Na in the M2 site is attributed to the shorter M1?M1 nearest-neighbor distance, and, consequently, the stronger ordering force. The comparison of the simulated relationship between the order parameters corresponding to M1 and M2 sites with the X-ray refinement data on natural omphacites (Boffa Ballaran et al. in Am Mineral83:419?433, 1998) suggests that the cation ordering becomes kinetically ineffective at about 600C.

dc.publisherSpringer-Verlag
dc.subjectAtomistic simulations
dc.subjectActivity-composition relations
dc.subjectDiopside-jadeite solid solution
dc.titleThermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from staticlattice energy calculations
dc.typeJournal Article
dcterms.source.volume34
dcterms.source.number10
dcterms.source.monthdec
dcterms.source.startPage713
dcterms.source.endPage725
dcterms.source.titlePhysics and Chemistry of Minerals
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.identifierEPR-3193
curtin.accessStatusOpen access
curtin.facultyDepartment of Applied Chemistry
curtin.facultyDivision of Engineering, Science and Computing
curtin.facultyNanochemistry Research Centre
curtin.facultyFaculty of Science


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