Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 4000 K - Dataset - B2FIND

Dataset

Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 4000 K

DOI

The folder includes the relaxation calculations for the hcp-Fe-Si-C alloy under NPT ensemble at 360 GPa and 4000 K. Ab initio molecular dynamics were performed by using the Vienna Ab initio Simulation Package.

Identifier
DOI	https://doi.org/10.5522/04/10765385.v1
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Related Identifier	HasPart https://ndownloader.figshare.com/files/19278671
Metadata Access	https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/10765385

Provenance
Creator	Li, Yunguo ; Vocadlo, Lidunka; Brodholt, John
Publisher	University College London UCL
Contributor	Figshare
Publication Year	2019
Rights	https://creativecommons.org/publicdomain/zero/1.0/
OpenAccess	true
Contact	researchdatarepository(at)ucl.ac.uk

Representation
Language	English
Resource Type	Dataset
Discipline	Other