Sampling the materials space for conventional superconducting compounds

DOI

We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with reasonable convergence parameters. This dataset is then used to train a robust machine learning model capable of predicting the electron-phonon and superconducting properties based on structural, compositional, and electronic ground-state properties. Using this machine, we evaluate the transition temperature (T<sub>c</sub>) of approximately 200000 metallic compounds, all of which on the convex hull of thermodynamic stability (or close to it) to maximize the probability of synthesizability. Compounds predicted to have T<sub>c</sub> values exceeding 5 K are further validated using density-functional perturbation theory. As a result, we identify 541 compounds with T<sub>c</sub> values surpassing 10 K, encompassing a variety of crystal structures and chemical compositions. This work is complemented with a detailed examination of several interesting materials, including nitrides, hydrides, and intermetallic compounds. Particularly noteworthy is LiMoN<sub>2</sub>, which we predict to be superconducting in the stoichiometric trigonal phase, with a T<sub>c</sub> exceeding 38 K. LiMoN<sub>2</sub> has been previously synthesized in this phase, further heightening its potential for practical applications.

Identifier
DOI https://doi.org/10.24435/materialscloud:qv-bq
Related Identifier https://doi.org/10.48550/arXiv.2307.10728
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:sa-cy
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1948
Provenance
Creator F. T. Cerqueira, Tiago; Sanna, Antonio; L. Marques, Miguel A.
Publisher Materials Cloud
Contributor F. T. Cerqueira, Tiago; Sanna, Antonio; L. Marques, Miguel A.
Publication Year 2023
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 text/plain; application/x-bzip2; text/markdown
Discipline Materials Science and Engineering