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
Descripción
Sumario: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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