Structures, Thermodynamics, and Li+ Mobility of Li10GeP2S12: A First-Principles Analysis

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• 作者：Fuming Du ; Xiaodong Ren ; Jiong Yang ; Jianjun Liu ; Wenqing Zhang
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：May 22, 2014
• 年：2014
• 卷：118
• 期：20
• 页码：10590-10595
• 全文大小：306K
• 年卷期：v.118,no.20(May 22, 2014)
• ISSN：1932-7455

文摘

The first-principles and thermodynamic calculations were performed to study structural stability, thermodynamic properties, and Li⁺ migration mechanism of the superionic conductor Li₁₀GeP₂S₁₂ (LGPS). Our calculations show that the zigzag and parallel arrangements of GeS₄^{4鈥?/sup> and P(1)S₄3鈥?/sup> units form three types of stable structures. Among them, zigzag-type structures with 2鈥? Li+ occupied in the Li4 position were found to be the most stable. Our thermodynamic calculations show that LGPS may be stable at >276 K when configuration and vibration entropies are considered based on disordered arrangement of GeS₄4鈥?/sup> and P(1)S₄3鈥?/sup> units, and partially occupied Li+. Based on the calculation for minimum energy paths, we found that Li+ migration along the c axis may be more favorable than that in the ab plane, indicating a very weak anisotropy for Li+ migration of LGPS. These structural and mechanistic studies are helpful to design a novel superionic conductor with high performance.}