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This study employs first-principles density-functional theory to calculate isotopic fractionation factors for oxygen and silicon in various silicates, including quartz and enstatite. The findings reveal strong theoretical and experimental concordance for oxygen, while discrepancies for silicon are critically analyzed against existing estimates. Additionally, the research explores the interplay between silicon and oxygen fractionation factors, silicate polymerization, and chemical composition, providing insights that challenge previous semi-empirical models.
Silicon isotopic fractionation factors reveal significant discrepancies with existing models, prompting a reevaluation of our understanding of silicate chemistry.
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.