Solids that are also liquids: elastic tensors of superionic materials
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{
"updated": "2023-12-19T17:13:00.382598+00:00",
"id": "1563",
"metadata": {
"id": "1563",
"status": "published",
"_files": [
{
"description": "Input and output files for the NPT-MD runs; the outputs of these runs (cell trajectories) serve as inputs for the strain-fluctuation method to extract the elastic tensors and moduli from the dynamics (open-source code at https://github.com/materzanini).",
"size": 109502947,
"key": "MD-SIMULATIONS.tar.gz",
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{
"description": "Detailed description of the contents of MD-SIMULATIONS.tar.gz.",
"size": 710,
"key": "README_MD-SIMULATIONS.txt",
"checksum": "md5:278999574fec929f1a653653817a6e03"
},
{
"description": "Input and output files for the static calculations (energy-volume isotropic compressions and Murnaghan fits; stress-strain calculations).",
"size": 3231603,
"key": "STATIC-CALCULATIONS.tar.gz",
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"description": "Detailed description of the contents of STATIC-CALCULATIONS.tar.gz.",
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"key": "README_STATIC-CALCULATIONS.txt",
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"contributors": [
{
"givennames": "Giuliana",
"familyname": "Materzanini",
"affiliations": [
"Modelling Division, Universite\u0301 catholique de Louvain, 1348 Louvain-la-Neuve, Belgium"
],
"email": "giuliana.materzanini@uclouvain.be"
},
{
"givennames": "Tommaso",
"familyname": "Chiarotti",
"affiliations": [
"Theory and Simulations of Materials (THEOS), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, 1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "tommaso.chiarotti@epfl.ch"
},
{
"givennames": "Nicola",
"familyname": "Marzari",
"affiliations": [
"Theory and Simulations of Materials (THEOS), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, 1015 Lausanne, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), E\u0301cole Polytechnique Fede\u0301rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "nicola.marzari@gmail.com"
}
],
"conceptrecid": "1562",
"doi": "10.24435/materialscloud:nf-hr",
"references": [
{
"url": "https://www.nature.com/articles/s41524-022-00948-8",
"citation": "G. Materzanini, T. Chiarotti, and N. Marzari, npj Comput. Mater. 9.1 (2023): 10",
"comment": "Paper in which the application of the method is described, and the data are presented and discussed.",
"type": "Journal reference",
"doi": "10.1038/s41524-022-00948-8"
}
],
"title": "Solids that are also liquids: elastic tensors of superionic materials",
"publication_date": "Dec 09, 2022, 13:36:26",
"description": "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 (Li\u2081\u2080GeP\u2082S\u2081\u2082 and Li\u2081\u2080GeP\u2082O\u2081\u2082) 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%.",
"mcid": "2022.170",
"edited_by": 224,
"version": 1,
"is_last": true,
"owner": 224,
"license_addendum": null,
"keywords": [
"elastic constants",
"first-principles molecular dynamics",
"statistical sampling",
"stress-strain",
"solid-state electrolytes",
"LGPO",
"LGPS",
"MARVEL/Inc1",
"SNSF",
"CSCS",
"BIG-MAP",
"superionics"
],
"_oai": {
"id": "oai:materialscloud.org:1563"
},
"license": "Creative Commons Attribution 4.0 International"
},
"revision": 10,
"created": "2022-12-03T03:09:53.477455+00:00"
}