Isotope fractionation induced by phase transformation: First-principles investigation for Mg2SiO4
نویسندگان
چکیده
a 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 b Mengcheng National Geophysical Observatory, Anhui, China c CAS Key Laboratory of Crust-Mantle Materials and Environments, School of Earth and Space Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China d Department of Geoscience, University of Nevada, Las Vegas, NV 89154, United States
منابع مشابه
First principles investigation of the postspinel transition in Mg2SiO4
[1] We have investigated the dissociation of iron free ringwoodite, Mg2SiO4 g-spinel, into MgO periclase and MgSiO3 perovskite using quasi-harmonic free energy computations within the local density approximation (LDA) and generalized gradient approximation (GGA). The transition pressure, Ptr , obtained from GGA is higher and in much better agreement with experimental measurements than its LDA c...
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