Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: Carbon partitioning between solid and liquid iron
datasetposted on 27.11.2019 by Yunguo Li, Lidunka Vocadlo, John Brodholt
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
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.