10.5522/04/10783589.v1 Yunguo Li Yunguo Li Lidunka Vocadlo Lidunka Vocadlo John Brodholt John Brodholt Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: Carbon partitioning between solid and liquid iron University College London 2019 Carbon inner-core boundary partition coefficient Geophysics Geochemistry not elsewhere classified Mineralogy 2019-11-27 12:53:14 Dataset https://rdr.ucl.ac.uk/articles/dataset/Ab_initio_calculations_and_high_P-T_experiments_on_iron_iron_alloys_and_other_materials_Carbon_partitioning_between_solid_and_liquid_iron/10783589 This folder includes the alchemical thermodynamic integration free energy calculations for solid and liquid Fe-C alloys at 360 GPa and 6500 K. <div>The chemical potential of C can be integrating the free energy difference. Five equally spaced points were used for each integration. </div><div>The ab initio molecular dynamics calculations were performed by using the Vienna Ab initio Simulation Package. </div>