Ab initio calculations and high P-T experiments on iron, iron alloys and other materials

Posted on 27.11.2019 - 14:25 by Yunguo Li

This collection includes the elastic calculations of the hcp-Fe-Si-S-C alloy system and the partitioning calculations of carbon between solid and liquid Fe at Earth's core conditions.

Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. We used the strain–stress method to calculate the isothermal elastic constants.

Partition coefficient of carbon was derived from the carbon chemical potential, which was calculated via the alchemical free energy method.

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Li, Yunguo; Vocadlo, Lidunka; Brodholt, John (2019): Ab initio calculations and high P-T experiments on iron, iron alloys and other materials. University College London. Collection. https://doi.org/10.5522/04/c.4759781.v1
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NE/M015181/1

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