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

Published on 2019-11-27T14:25:52Z (GMT)
by
Yunguo Li

<p><a></a>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.</p><p>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. </p><p>Partition coefficient of carbon was derived from the carbon chemical potential, which was calculated via the alchemical free energy method.</p>

#### Cite this collection

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