The factors controlling equilibrium inter-mineral Ca isotope fractionation: Insights from first-principles calculations

• Published in: Geochimica et cosmochimica acta Vol. 333; pp. 373 - 389
• Main Authors: Xiao, Zi-Cong, Zhou, Chen, Kang, Jin-Ting, Wu, Zhong-Qing, Huang, Fang
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.09.2022
• Subjects: Ca isotopes; Equilibrium isotope fractionation; First-principles calculations; Magmatic differentiation; First-principles calculations; Ca isotopes; Magmatic differentiation; Equilibrium isotope fractionation

Equilibrium isotope fractionation factors are crucial to quantitatively interpreting Ca isotope data of natural samples. Recent studies have revealed significant equilibrium Ca isotope fractionation between minerals, but the controlling factors remain poorly understood. Using density functional theo...