Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study |
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| Authors: | Merlin Méheut Michele Lazzeri Etienne Balan Francesco Mauri |
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| Institution: | 1. Helmholtz Centre Potsdam, GFZ German Research Centre for Geosciences, Germany;2. Institute of Applied Geosciences, Graz University of Technology, Austria;3. Department of Geoscience, Freie Universität Berlin, Germany;1. Department of Earth Sciences, Utrecht University, Budapestlaan 4, 3584 CD Utrecht, The Netherlands;2. Centre for Geobiology, Department of Earth Sciences, University of Bergen, Allégaten 41, N-5007 Bergen, Norway;3. Department of Petrology, VU University, De Boelelaan 1085, 1081 HV Amsterdam, The Netherlands;1. Department of Earth, Planetary, and Space Sciences, UCLA, United States;2. Geophysical Laboratory, Carnegie Institution of Washington, United States;3. California Institute of Technology, United States;1. GET, CNRS UMR 5563, IRD UR 154, Université Paul-Sabatier, Observatoire Midi-Pyrénées, 14 avenue Edouard Belin, 31400 Toulouse, France;2. CEMES CNRS UPR8011, 29 rue Jeanne Marvig, 31055 Toulouse Cedex, France |
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| 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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