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

DOI

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.

Identifier
DOI https://doi.org/10.5522/04/10783589.v1
Related Identifier https://ndownloader.figshare.com/files/19298213
Related Identifier https://ndownloader.figshare.com/files/19298768
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/10783589
Provenance
Creator Li, Yunguo ORCID logo; Vocadlo, Lidunka; Brodholt, John
Publisher University College London UCL
Contributor Figshare
Publication Year 2019
Rights https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact researchdatarepository(at)ucl.ac.uk
Representation
Language English
Resource Type Dataset
Discipline Other