Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 2000 K

DOI

The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 2000 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.

Identifier
DOI https://doi.org/10.5522/04/10763261.v1
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Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/10763261
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