Theoretical study of superionic phase transition in Li(2)S

We have studied temperature-induced superionic phase transition in Li(2)S, 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...

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Detalles Bibliográficos
Autores principales: Jand, Sara Panahian, Zhang, Qian, Kaghazchi, Payam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5517552/
https://www.ncbi.nlm.nih.gov/pubmed/28724975
http://dx.doi.org/10.1038/s41598-017-05775-2
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author Jand, Sara Panahian
Zhang, Qian
Kaghazchi, Payam
author_facet Jand, Sara Panahian
Zhang, Qian
Kaghazchi, Payam
author_sort Jand, Sara Panahian
collection PubMed
description We have studied temperature-induced superionic phase transition in Li(2)S, 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 Li(2)S is found to be due to thermodynamic reason (i.e. a large concentration of disordered defects).
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spelling pubmed-55175522017-07-20 Theoretical study of superionic phase transition in Li(2)S Jand, Sara Panahian Zhang, Qian Kaghazchi, Payam Sci Rep Article We have studied temperature-induced superionic phase transition in Li(2)S, 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 Li(2)S is found to be due to thermodynamic reason (i.e. a large concentration of disordered defects). Nature Publishing Group UK 2017-07-19 /pmc/articles/PMC5517552/ /pubmed/28724975 http://dx.doi.org/10.1038/s41598-017-05775-2 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Jand, Sara Panahian
Zhang, Qian
Kaghazchi, Payam
Theoretical study of superionic phase transition in Li(2)S
title Theoretical study of superionic phase transition in Li(2)S
title_full Theoretical study of superionic phase transition in Li(2)S
title_fullStr Theoretical study of superionic phase transition in Li(2)S
title_full_unstemmed Theoretical study of superionic phase transition in Li(2)S
title_short Theoretical study of superionic phase transition in Li(2)S
title_sort theoretical study of superionic phase transition in li(2)s
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5517552/
https://www.ncbi.nlm.nih.gov/pubmed/28724975
http://dx.doi.org/10.1038/s41598-017-05775-2
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