期刊
RSC ADVANCES
卷 9, 期 22, 页码 12590-12595出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ra00513g
关键词
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资金
- ALCA-SPRING program from the Japan Science and Technology Agency (JST)
- Japanese Ministry of Education Culture, Sports, Science and Technology (MEXT) [18K19129]
- MEXT program Elements Strategy Initiative to Form Core Research Center
- Materials research by Information Integration Initiative (MI2I) project of the Support Program for Starting Up Innovation Hub from the JST
- Grants-in-Aid for Scientific Research [18K19129] Funding Source: KAKEN
Solid electrolyte materials exhibiting high Mg-ion conductivity are required to develop Mg-ion batteries. In this study, we focused on a Mg-ion-conducting solid phosphate based electrolyte, MgZr4(PO4)(6) (MZP), and evaluated the ionic conductivity of NASICON-type and -iron sulfate-type MgZr4(PO4)(6) structures via density functional theory calculations. The calculations suggest that the migration energy of Mg is 0.63 eV for the NASICON-type structure and 0.71 eV for the -iron sulfate-type one, and the NASICON-type structure has higher ion conductivity. Although the NASICON-type MZP structure has not been experimentally realised, there is only an energy difference of 14 meV per atom with respect to that of the -iron sulfate-type structure. Therefore, in order to develop a synthesis method for the NASICON-type structure, we investigated pressure- and temperature-dependent variations in the free energy of formation using density functional perturbation theory calculations. The results suggest that the formation of the NASICON-type structure is disfavoured under the 0-2000 K and 0-20 GPa conditions.
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