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

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.本文件夹包含360 GPa、6500 K条件下固态与液态铁碳（Fe-C）合金的化学热力学积分自由能计算数据。碳的化学势可通过对自由能差值积分获得，每次积分均采用五个等间距采样点。本研究的从头算分子动力学计算采用维也纳从头算模拟软件包（Vienna Ab initio Simulation Package）完成。