Modeling the equilibrium vacancy concentration in multi-principal element alloys from first-principles

DOI

<p>This dataset contains a list of <a href="https://pymatgen.org/pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry">ComputedStructureEntry</a> objects used to parameterize an embedded cluster expansion in the paper <a title="Persistent link using digital object identifier" href="https://doi.org/10.1016/j.actamat.2025.121752" target="_blank" rel="noreferrer noopener"><span><span>https://doi.org/10.1016/j.actamat.2025.121752</span></span></a>;. We used this model to predict finite-temperature vacancy concentrations in 9-component refractory alloys (Ti-Zr-Hf-V-Nb-Ta-Cr-Mo-W). The symmetrically distinct orderings of group 5 and 6 elements in small cells correspond to calculations reported in <a href="https://doi.org/10.1038/s41524-025-01543-3">https://doi.org/10.1038/s41524-025-01543-3</a>. </p>;

Identifier
DOI https://doi.org/10.24435/materialscloud:ef-hy
Related Identifier https://doi.org/10.1016/j.actamat.2025.121752
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:xn-j1
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:b57kz-j9m22
Provenance
Creator Lee, Damien K. J.; Müller, Yann; Natarajan, Anirudh Raju
Publisher Materials Cloud
Contributor Lee, Damien K. J.; Natarajan, Anirudh Raju
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/json; text/markdown
Discipline Materials Science and Engineering