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Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: Carbon partitioning between solid and liquid iron

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posted on 2019-11-27, 12:53 authored by Yunguo Li, Lidunka VocadloLidunka Vocadlo, John BrodholtJohn Brodholt
This folder includes the alchemical thermodynamic integration free energy calculations for solid and liquid Fe-C alloys at 360 GPa and 6500 K.
The chemical potential of C can be integrating the free energy difference. Five equally spaced points were used for each integration.
The ab initio molecular dynamics calculations were performed by using the Vienna Ab initio Simulation Package.