Solids that are also liquids: elastic tensors of superionic materials

DOI

This work presents an application of the strain-fluctuation method, exploiting the fluctuations of the strain from extensive first-principles molecular dynamics simulations in the isobaric-isothermal ensemble, to the study of the elastic tensors of superionic materials. As the superionic materials for solid-state electrolyte applications usually do not have well-defined ground-state configurations, it is challenging to apply the static methods to calculate the elastic tensors of these materials. Instead, the strain-fluctuation method captures the dynamical nature of the elastic response of these materials and is a promising approach to studying their elastic properties. In this work: a protocol is presented and documented to extract the elastic the elastic moduli and their statistical errors from the molecular dynamics trajectories (open-source code available at https://github.com/materzanini); results for two benchmark superionic materials (Li₁₀GeP₂S₁₂ and Li₁₀GeP₂O₁₂) are given; for these superionic materials, a comparison to static methods is also provided, showing that static methods overestimate the moduli with respect to the correct dynamical treatment by ~25-50%.

Identifier
DOI https://doi.org/10.24435/materialscloud:nf-hr
Related Identifier https://doi.org/10.1038/s41524-022-00948-8
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:m9-kv
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1563
Provenance
Creator Materzanini, Giuliana; Chiarotti, Tommaso; Marzari, Nicola
Publisher Materials Cloud
Contributor Materzanini, Giuliana; Chiarotti, Tommaso; Marzari, Nicola
Publication Year 2022
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/markdown; application/gzip; text/plain
Discipline Materials Science and Engineering