Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-S-C elasticity 6500 K (SQS)

DOI

The folder includes the elastic calculations for the hcp-Fe-Si-C alloy with the special quasirandom structure at Earth's core conditions (360 GPa and 6500 K).Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. The strain–stress method was used to calculate the isothermal elastic constants.

Identifier
DOI https://doi.org/10.5522/04/11214254.v1
Related Identifier https://ndownloader.figshare.com/files/19813367
Related Identifier https://ndownloader.figshare.com/files/19813454
Related Identifier https://ndownloader.figshare.com/files/19813583
Related Identifier https://ndownloader.figshare.com/files/19813805
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/11214254
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