Stable Isotope Fractionation of Mg between Forsterite and Spinel in presence of Fe: A first principle calculation

Gupta, Harsh (2022) Stable Isotope Fractionation of Mg between Forsterite and Spinel in presence of Fe: A first principle calculation. Masters thesis, Indian Institute of Science Education and Research Kolkata.

Text (MS dissertation of Harsh Gupta (17MS084)) 17MS084_Thesis_file.pdf - Submitted Version Restricted to Repository staff only Download (947kB)

Abstract

Study of Mg isotopic fraction may be very useful as far as high temperature geological processes are concerned. In this project, we investigate using first principles density functional theory, the equilibrium Mg isotopic fractionation between spinel and forsterite as a function of temperature. We have also investigated the effect of Fe on the qualitative and quantitative nature of Mg fractionation between the two said minerals. Our calculations suggest that pure Mg will have significant inter-mineral fractionation. With 12.5% Fe doping, the results showed the same pattern as pure Mg but with an increase in isotopic fractionation factor for every temperature.

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