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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Autores principales:	Sara Panahian Jand, Qian Zhang, Payam Kaghazchi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2c9e1308992f4534941f7c71ca3b4fa4
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spelling	oai:doaj.org-article:2c9e1308992f4534941f7c71ca3b4fa42021-12-02T15:05:36ZTheoretical study of superionic phase transition in Li2S10.1038/s41598-017-05775-22045-2322https://doaj.org/article/2c9e1308992f4534941f7c71ca3b4fa42017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05775-2https://doaj.org/toc/2045-2322Abstract 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).Sara Panahian JandQian ZhangPayam KaghazchiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sara Panahian Jand Qian Zhang Payam Kaghazchi Theoretical study of superionic phase transition in Li2S
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).
format	article
author	Sara Panahian Jand Qian Zhang Payam Kaghazchi
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 Portfolio
publishDate	2017
url	https://doaj.org/article/2c9e1308992f4534941f7c71ca3b4fa4
work_keys_str_mv	AT sarapanahianjand theoreticalstudyofsuperionicphasetransitioninli2s AT qianzhang theoreticalstudyofsuperionicphasetransitioninli2s AT payamkaghazchi theoreticalstudyofsuperionicphasetransitioninli2s
_version_	1718388755416481792

Theoretical study of superionic phase transition in Li2S

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