Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe equation of states and elasticity

DOI

The folder includes the elastic calculations for the hcp-Fe at pressures from 60 GPa to 340 GPa.Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. The strain–stress method was used to calculate the isothermal elastic constants.

Identifier
DOI https://doi.org/10.5522/04/11285966.v1
Related Identifier HasPart https://ndownloader.figshare.com/files/19985717
Related Identifier HasPart https://ndownloader.figshare.com/files/19985855
Related Identifier HasPart https://ndownloader.figshare.com/files/19986146
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/11285966
Provenance
Creator Li, Yunguo ORCID logo; 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