Crystal structure prediction of Li4xMg2(1−x)P2O7 by first-principles calculations

We conduct first-principles calculations to investigate the phase stability of the pseudo-binary Li4xMg2(1−x)P2O7 system, a promising solid electrolyte material. Our approach involves exploring stable structures through crystal structure prediction simulations and the generation of structures by cat...

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Bibliographic Details
Published in:Japanese Journal of Applied Physics 2024-07, Vol.63 (7), p.075503
Main Authors: Sato, Takumi, Otani, Takuma, Nakamori, Shogo, Utsuno, Futoshi, Honma, Tsuyoshi, Yamashita, Tomoki
Format: Article
Language:English
Subjects:
Crystal structure
First principles
Materials substitution
Metastable phases
Phase stability
Quaternary systems
Solid electrolytes
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Summary:We conduct first-principles calculations to investigate the phase stability of the pseudo-binary Li4xMg2(1−x)P2O7 system, a promising solid electrolyte material. Our approach involves exploring stable structures through crystal structure prediction simulations and the generation of structures by cation substitution. We then discuss the phase stability of four P2O7 frameworks. For the composition of Li2MgP2O7, we find that the structure with the same P2O7 framework as Li2.2Zn0.8P2O7 appears as a metastable phase. Our results agree well with the experimental results and provide insights into the material design within the Li–Mg–P–O quaternary system for next-generation battery technology.
ISSN:0021-4922
1347-4065
DOI:10.35848/1347-4065/ad531d