Theoretical study of superionic phase transition in Li2S

Theoretical study of superionic phase transition in Li2S

Abstract We have studied temperature-induced superionic phase transition in Li2S, which is one of the most promising Li-S battery cathode material. Concentration of ionic carriers at low and high temperature was evaluated from thermodynamics of defects (using density functional theory) and detailed...

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Main Authors: Sara Panahian Jand, Qian Zhang, Payam Kaghazchi
Format: Article
Language:English
Published: Nature Publishing Group 2017-07-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-017-05775-2
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spelling doaj-2c9e1308992f4534941f7c71ca3b4fa42020-12-08T01:39:52ZengNature Publishing GroupScientific Reports2045-23222017-07-01711610.1038/s41598-017-05775-2Theoretical study of superionic phase transition in Li2SSara Panahian Jand0Qian Zhang1Payam Kaghazchi2Institut für Chemie und Biochemie, Freie Universität BerlinInstitut für Chemie und Biochemie, Freie Universität BerlinInstitut für Chemie und Biochemie, Freie Universität BerlinAbstract We have studied temperature-induced superionic phase transition in Li2S, which is one of the most promising Li-S battery cathode material. Concentration of ionic carriers at low and high temperature was evaluated from thermodynamics of defects (using density functional theory) and detailed balance condition (using ab initio molecular dynamics (AIMD)), respectively. Diffusion coefficients were also obtained using AIMD simulations. Calculated ionic conductivity shows that superionic phase transition occurs at T = 900 K, which is in agreement with reported experimental values. The superionic behavior of Li2S is found to be due to thermodynamic reason (i.e. a large concentration of disordered defects).https://doi.org/10.1038/s41598-017-05775-2
collection DOAJ
language English
format Article
sources DOAJ
author Sara Panahian Jand
Qian Zhang
Payam Kaghazchi
spellingShingle Sara Panahian Jand
Qian Zhang
Payam Kaghazchi
Theoretical study of superionic phase transition in Li2S
Scientific Reports
author_facet Sara Panahian Jand
Qian Zhang
Payam Kaghazchi
author_sort Sara Panahian Jand
title Theoretical study of superionic phase transition in Li2S
title_short Theoretical study of superionic phase transition in Li2S
title_full Theoretical study of superionic phase transition in Li2S
title_fullStr Theoretical study of superionic phase transition in Li2S
title_full_unstemmed Theoretical study of superionic phase transition in Li2S
title_sort theoretical study of superionic phase transition in li2s
publisher Nature Publishing Group
series Scientific Reports
issn 2045-2322
publishDate 2017-07-01
description Abstract We have studied temperature-induced superionic phase transition in Li2S, which is one of the most promising Li-S battery cathode material. Concentration of ionic carriers at low and high temperature was evaluated from thermodynamics of defects (using density functional theory) and detailed balance condition (using ab initio molecular dynamics (AIMD)), respectively. Diffusion coefficients were also obtained using AIMD simulations. Calculated ionic conductivity shows that superionic phase transition occurs at T = 900 K, which is in agreement with reported experimental values. The superionic behavior of Li2S is found to be due to thermodynamic reason (i.e. a large concentration of disordered defects).
url https://doi.org/10.1038/s41598-017-05775-2
work_keys_str_mv AT sarapanahianjand theoreticalstudyofsuperionicphasetransitioninli2s
AT qianzhang theoreticalstudyofsuperionicphasetransitioninli2s
AT payamkaghazchi theoreticalstudyofsuperionicphasetransitioninli2s
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