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First-principles calculations of equilibrium fractionation of O and Si isotopes in quartz, albite, anorthite, and zircon

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Abstract

In this study, we used first-principles calculations based on density functional theory to investigate silicon and oxygen isotope fractionation factors among the most abundant major silicate minerals in granites, i.e., quartz and plagioclase (including albite and anorthite), and an important accessory mineral zircon. Combined with previous results of minerals commonly occurring in the crust and upper mantle (orthoenstatite, clinoenstatite, garnet, and olivine), our study reveals that the Si isotope fractionations in minerals are strongly correlated with SiO4 tetrahedron volume (or average Si–O bond length). The 30Si enrichment order follows the sequence of quartz > albite > anorthite > olivine ≈ zircon > enstatite > diopside, and the 18O enrichment follows the order of quartz > albite > anorthite > enstatite > zircon > olivine. Our calculation predicts that measurable fractionation of Si isotopes can occur among crustal silicate minerals during high-temperature geochemical processes. This work also allows us to evaluate Si isotope fractionation between minerals and silicate melts with variable compositions. Trajectory for δ30Si variation during fractional crystallization of silicate minerals was simulated with our calculated Si isotope fractionation factors between minerals and melts, suggesting the important roles of fractional crystallization to cause Si isotopic variations during magmatic differentiation. Our study also predicts that δ30Si data of ferroan anorthosites of the Moon can be explained by crystallization and aggregation of anorthite during lunar magma ocean processes. Finally, O and Si isotope fractionation factors between zircon and melts were estimated based on our calculation, which can be used to quantitatively account for O and Si isotope composition of zircons crystallized during magma differentiation.

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Acknowledgments

This work is financially supported by State Key Development Program of Basic Research of China (2014CB845905), the Natural Science Foundation of China (41325011, 41274087, 41173031, 41090370, 41473011), the 111 project, the Fundamental Research Funds for the Central Universities, and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund. The computations were conducted partly in Supercomputing Center of the University of Science and Technology of China and Shanghai supercomputer center. We are grateful to Franck Poitrasson for editorial handling, Merlin Méheut and anonymous reviewers for constructive comments.

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Authors and Affiliations

  1. Laboratory of Seismology and Physics of Earth’s Interior, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui, 230026, China

    Tian Qin & Zhongqing Wu

  2. National Geophysical Observatory at Mengcheng, Mengcheng, Anhui, China

    Tian Qin & Zhongqing Wu

  3. CAS Key Laboratory of Crust-Mantle Materials and Environments, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, 230026, Anhui, China

    Fei Wu & Fang Huang

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  1. Tian Qin
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  4. Fang Huang
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Correspondence to Fang Huang.

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Communicated by Franck Poitrasson.

Tian Qin and Fei Wu are Co-first authors.

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Qin, T., Wu, F., Wu, Z. et al. First-principles calculations of equilibrium fractionation of O and Si isotopes in quartz, albite, anorthite, and zircon. Contrib Mineral Petrol 171, 91 (2016). https://doi.org/10.1007/s00410-016-1303-3

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