Please refer to
Deng, J., Du, Z., Ghosh, D, Karki, B. & Lee, K.K.M., 2020. A magma ocean origin of the divergent redox evolutions of rocky planetary bodies and early atmospheres. Nature Communications, 11(1), 2007.
Check out the scripts to reproduce the figures presented in this paper.
Model element partitioning in a deep magma ocean:
To calculate elemental partitioning with DFT, we need first figure out the most energetically favored mechanism to incorporate the element, with which we can calculate the free energy of phases involved, and the corresponding activities. We set up this workflow and have successfully applied it to study the trace element (Hf) partitioning between bridgmanite and silicate melt.
Deng, J., Stixrude, L., 2021. Deep fractionation of Hf in a solidifying magma ocean and its implications for the tungsten isotopic heterogeneities in the mantle. Earth and Planetary Science Letters. 562(116873).
More to come! Stay tuned!
What is the differentiation type of magma ocean differentiation: equilibrium crystallization or fractional crystallization? To answer it, we need to know the grain size. We are currently working on this project using large-scale simulations made possible by combing the density functional theory and machine learning. Stay tuned!