| Autor: |
Sato, Takumi, Otani, Takuma, Nakamori, Shogo, Utsuno, Futoshi, Honma, Tsuyoshi, Yamashita, Tomoki |
| Zdroj: |
Japanese Journal of Applied Physics; July 2024, Vol. 63 Issue: 7 p075503-075503, 1p |
| Abstrakt: |
We conduct first-principles calculations to investigate the phase stability of the pseudo-binary Li4xMg2(1−x)P2O7system, 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 P2O7frameworks. For the composition of Li2MgP2O7, we find that the structure with the same P2O7framework as Li2.2Zn0.8P2O7appears 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. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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