A combined DFT/topological analysis approach for modeling disordered solid electrolytes

A combined DFT/topological analysis approach for modeling disordered solid electrolytes

In the scope of this study, the Ag2S·CdS·3SnS2 solid electrolyte disordered in the Cd/Sn sublattice is explored by means of the approach involving configurational space (CS) setting and first-principles calculations. Within the density functional theory calculations on the CS, the absolute differenc...

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Main Authors: Zolotarev Pavel, Nekrasova Nadezhda, Golov Andrey, Eremin Roman
Format: Article
Language:English
Published: EDP Sciences 2019-01-01
Series:EPJ Web of Conferences
Online Access:https://www.epj-conferences.org/articles/epjconf/pdf/2019/06/epjconf_ayss18_02005.pdf
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spelling doaj-ec08b01abeaf4c2e963c7a96d85d10de2021-08-02T19:28:14ZengEDP SciencesEPJ Web of Conferences2100-014X2019-01-012010200510.1051/epjconf/201920102005epjconf_ayss18_02005A combined DFT/topological analysis approach for modeling disordered solid electrolytesZolotarev PavelNekrasova Nadezhda0Golov AndreyEremin RomanSamara Center for Theoretical Materials Science, Samara State Technical UniversityIn the scope of this study, the Ag2S·CdS·3SnS2 solid electrolyte disordered in the Cd/Sn sublattice is explored by means of the approach involving configurational space (CS) setting and first-principles calculations. Within the density functional theory calculations on the CS, the absolute differences in Ag vacancy formation energies up to 2.6 eV/cell were obtained for possible Cd/Sn dispositions. Subsequently, silver ion migration was modeled using the nudged elastic band method. The migration energies in the range of 0.250 to 2.993 eV/cell were obtained. By application of topological descriptors, namely, the relative disposition of Cd atoms and the number of Cd atoms in the vicinity of Ag vacancy, the reliable correlations were obtained between the Cd/Sn relative disposition and the calculated energy characteristics.https://www.epj-conferences.org/articles/epjconf/pdf/2019/06/epjconf_ayss18_02005.pdf
collection DOAJ
language English
format Article
sources DOAJ
author Zolotarev Pavel
Nekrasova Nadezhda
Golov Andrey
Eremin Roman
spellingShingle Zolotarev Pavel
Nekrasova Nadezhda
Golov Andrey
Eremin Roman
A combined DFT/topological analysis approach for modeling disordered solid electrolytes
EPJ Web of Conferences
author_facet Zolotarev Pavel
Nekrasova Nadezhda
Golov Andrey
Eremin Roman
author_sort Zolotarev Pavel
title A combined DFT/topological analysis approach for modeling disordered solid electrolytes
title_short A combined DFT/topological analysis approach for modeling disordered solid electrolytes
title_full A combined DFT/topological analysis approach for modeling disordered solid electrolytes
title_fullStr A combined DFT/topological analysis approach for modeling disordered solid electrolytes
title_full_unstemmed A combined DFT/topological analysis approach for modeling disordered solid electrolytes
title_sort combined dft/topological analysis approach for modeling disordered solid electrolytes
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2019-01-01
description In the scope of this study, the Ag2S·CdS·3SnS2 solid electrolyte disordered in the Cd/Sn sublattice is explored by means of the approach involving configurational space (CS) setting and first-principles calculations. Within the density functional theory calculations on the CS, the absolute differences in Ag vacancy formation energies up to 2.6 eV/cell were obtained for possible Cd/Sn dispositions. Subsequently, silver ion migration was modeled using the nudged elastic band method. The migration energies in the range of 0.250 to 2.993 eV/cell were obtained. By application of topological descriptors, namely, the relative disposition of Cd atoms and the number of Cd atoms in the vicinity of Ag vacancy, the reliable correlations were obtained between the Cd/Sn relative disposition and the calculated energy characteristics.
url https://www.epj-conferences.org/articles/epjconf/pdf/2019/06/epjconf_ayss18_02005.pdf
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