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. <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>