Title:
Theoretical study of superionic phase transition in Li2S
Author(s):
Panahian Jand, Sara; Zhang, Qian; Kaghazchi, Payam
Year of publication:
2017
Available Date:
2017-07-26T13:08:56.696Z
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).
Part of Identifier:
ISSN (print): 2045-2322
Keywords:
Atomistic models
Batteries
DDC-Classification:
540 Chemie
572 Biochemie
Publication Type:
Wissenschaftlicher Artikel
Also published in:
Scientific Reports. - 7 (2017), Art.Nr. 5873
URL of the Original Publication:
DOI of the Original Publication:
Department/institution:
Biologie, Chemie, Pharmazie
Institut für Chemie und Biochemie / Physikalische und Theoretische Chemie
Comments:
Gefördert durch die DFG und den Open-Access-Publikationsfonds der Freien
Universität Berlin.
