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. (C) 2008 Elsevier B.V. All rights reserved.
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study / Meheut, Merlin; Lazzeri, Michele; Balan, Etienne; Mauri, Francesco. - In: CHEMICAL GEOLOGY. - ISSN 0009-2541. - 258:1-2, SI(2009), pp. 28-37. [10.1016/j.chemgeo.2008.06.051]
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
Mauri, Francesco
2009
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. (C) 2008 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
