Crystal structure prediction of Li4x Mg2(1-x)P2O7 by first-principles calculations

被引：0
|
作者：
Sato, Takumi [1 ]
Otani, Takuma [1 ]
Nakamori, Shogo [2 ]
Utsuno, Futoshi [3 ]
Honma, Tsuyoshi [2 ]
Yamashita, Tomoki [1 ]
机构：
[1] Nagaoka Univ Technol, Dept Elect Elect & Informat Engn, Nagaoka, Niigata 9402188, Japan
[2] Nagaoka Univ Technol, Dept Mat Sci & Bioengn, Nagaoka, Niigata 9402188, Japan
[3] Idemitsu Kosan Co Ltd, Adv Mat Co, Lithium Battery Mat Dept, Sodegaura, Chiba 2990293, Japan
来源：
JAPANESE JOURNAL OF APPLIED PHYSICS | 2024年 / 63卷 / 07期
关键词：
crystal structure prediction; first-principles calculation; CrySPY; solid electrolyte; Li-ion battery; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ION CONDUCTORS; LITHIUM; CONDUCTIVITY; PYROPHOSPHATE;
D O I：
10.35848/1347-4065/ad531d
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
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.
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页数：6
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