2019年
Computational investigation of the Mg-ion conductivity and phase stability of MgZr4(PO4)(6)
RSC ADVANCES
- ,
- ,
- ,
- ,
- ,
- 巻
- 9
- 号
- 22
- 開始ページ
- 12590
- 終了ページ
- 12595
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1039/c9ra00513g
- 出版者・発行元
- ROYAL SOC CHEMISTRY
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.
- リンク情報
-
- DOI
- https://doi.org/10.1039/c9ra00513g
- PubMed
- https://www.ncbi.nlm.nih.gov/pubmed/35515861
- PubMed Central
- https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063713
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000466758200046&DestApp=WOS_CPL
- URL
- https://pubs.rsc.org/en/content/articlehtml/2019/ra/c9ra00513g
- ID情報
-
- DOI : 10.1039/c9ra00513g
- ISSN : 2046-2069
- PubMed ID : 35515861
- PubMed Central 記事ID : PMC9063713
- Web of Science ID : WOS:000466758200046