Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4700609 | Chemical Geology | 2009 | 10 Pages |
Abstract
Isotopic fractionation factors for oxygen and silicon in selected silicates (quartz, enstatite, forsterite, lizardite, kaolinite) are calculated using first-principles methods based on density-functional theory. Good agreement between theory and experiment is found in the case of oxygen. In the case of silicon, agreement and differences with existing estimates of equilibrium fractionation factors are discussed. The relationship between silicon and oxygen fractionation factors, silicate polymerization degree and chemical composition is studied and compared with previous semi-empirical models.
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Geochemistry and Petrology
Authors
Merlin Méheut, Michele Lazzeri, Etienne Balan, Francesco Mauri,