Clues from <i>Ab Initio</i> Calculations on Titanium Isotopic Fractionation in Tholeiitic and Calc-Alkaline Magma Series

نویسندگان

چکیده

Magmatic differentiation produces positive correlations between δ49Ti and SiO2. The equilibrium Ti isotope fractionation factors of Ti-bearing minerals are essential for understanding the mechanisms driving this isotopic fractionation. We present ab initio-derived mean force constants (barium orthotitanate, potassium titanium oxide, fresnoite, diopside, geikielite, karrooite, titanite, pseudobrookite, anatase, oxide) based on density functional theory (DFT) to calculate factors. find that main driver is its coordination, with four-, five-, sixfold-coordinated characterized by 547, 462, 310 N/m, respectively. coordination number in silicate melts thought be lower than minerals, magmas toward higher values fractional crystallization. mineral-melt allow modeling observed trends tholeiitic calc-alkaline rocks. Our model results indicate first order, steeper trend versus most likely due enhanced removal into sequestered at low SiO2 concentration series compared series. δ49Ti–SiO2 trends, however, depend melt strengths bonds diverse Fe- Ti-oxides, which still uncertain. show isotopes can used reconstruct crystallization history identify magmatic parentage otherwise lack context, but further work needed drivers behind igneous

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ژورنال

عنوان ژورنال: ACS earth and space chemistry

سال: 2021

ISSN: ['2472-3452']

DOI: https://doi.org/10.1021/acsearthspacechem.1c00172