Ab initio calculations and high P-T experiments on iron, iron alloys and other materials: hcp-Fe-Si-C SQS structure

DOI

The folder contains the structures used for the cluster expansion for the hcp-Fe-Si-C alloy by using ATAT code.It also contains the Monte Carlo calculations for the production of special quasirandom structures of the hcp-Fe-Si-C alloy.

Identifier
DOI https://doi.org/10.5522/04/10782161.v1
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Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/10782161
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