2026-04-21T20:03:07Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1563 2022-12-09T13:36:26Z openaire_data community-mcarchive

Materzanini, Giuliana Chiarotti, Tommaso Marzari, Nicola Materzanini, Giuliana Chiarotti, Tommaso Marzari, Nicola 2022-12-09 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%. text/markdown application/gzip text/plain text/plain application/gzip https://doi.org/10.24435/materialscloud:nf-hr oai:materialscloud.org:1563 mcid:2022.170 eng Materials Cloud https://doi.org/10.1038/s41524-022-00948-8 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:m9-kv info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode elastic constants first-principles molecular dynamics statistical sampling stress-strain solid-state electrolytes LGPO LGPS MARVEL/Inc1 SNSF CSCS BIG-MAP superionics Solids that are also liquids: elastic tensors of superionic materials info:eu-repo/semantics/other