CALCULATED SOLUTION ENERGIES OF HETEROVALENT CATIONS IN FORSTERITE AND DIOPSIDE: IMPLICATIONS FOR TRACE ELEMENT PARTITIONING
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dc.contributor.author | Purton J.A. | |
dc.contributor.author | Allan N.L. | |
dc.contributor.author | Blundy J.D. | |
dc.date.accessioned | 2020-12-16T02:24:03Z | |
dc.date.available | 2020-12-16T02:24:03Z | |
dc.date.issued | 1997 | |
dc.identifier | https://elibrary.ru/item.asp?id=273771 | |
dc.identifier.citation | Geochimica et Cosmochimica Acta, 1997, , 18, 3927-3936 | |
dc.identifier.issn | 0016-7037 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/20888 | |
dc.description.abstract | Solution energies are calculated for a wide range of heterovalent impurities in forsterite and diopside, using atomistic simulation techniques and a consistent set of interatomic potentials to represent the non-Coulombic interactions between the ions. The calculations allow explicitly for ionic relaxation. Association between a charged defect and its compensating defect(s) cannot be neglected at low temperatures; however, at concentrations of 10-100 ppm a large proportion will be dissociated at temperatures above 1000 K. The variation of calculated solution energy with ion size reflects the variation in the relaxation energies, and often shows a parabolic variation with ionic radius. For the pure mineral, the calculated solution energies always show a minimum at a radius corresponding to that of the host cation; for impure clinopyroxene (with <1 ca per formula unit) the optimum cation radius varies with composition, as observed experimentally. a marked variation in calculated solution energies for trivalent trace elements is predicted depending on which alkali-metal compensating defect. at m1 site diopside lowest energy ions coupled substitution of na+ ion on the M2 site, i.e. M3+ (M1)/Na+ (M2); at M2 it is X3+ (M2)/Na+ (M2). X3+ (M2)/Li+ (M1) is the lowest energy pairing for forsterite. | |
dc.title | CALCULATED SOLUTION ENERGIES OF HETEROVALENT CATIONS IN FORSTERITE AND DIOPSIDE: IMPLICATIONS FOR TRACE ELEMENT PARTITIONING | |
dc.type | Статья |
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