Energy landscapes for mobile ions in ion conducting solids

Bulletin of materials science

S Adams¹ 

[1]Department of Materials Science and Engineering, National University of Singapore, 117576, Singapore$$Department of Materials Science and Engineering, National University of Singapore, 117576, SingaporeDepartment of Materials Science and Engineering, National University of Singapore, 117576, Singapore$$

关键词: Solid electrolytes;    bond valence analysis;    ion transport in glasses.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

Structure property function relationships provide valuable guidelines in the systematic development of advanced functional materials with tailored properties. It is demonstrated that an augmented bond valence approach can be effectively used to establish such relationships for solid electrolytes. A bond valence analysis of local structure models for disordered systems or interfaces based on reverse Monte Carlo (RMC) fits or molecular dynamics (MD) simulations yields quantitative predictions of the ion transport characteristics. As demonstrated here for a range of metaphosphate and diborate glasses, the complete description of the energy landscape for mobile ions also provides an effective tool for achieving a more detailed understanding of ion transport in glasses. The investigation of time evolutions can be included, if the bond valence analysis is based on MD trajectories. In principle, this allows quantifying the time and temperature dependence of pathway characteristics, provided that a suitable empirical force-field is available. For the example of LiPO₃, the remaining differences between simulated and experimental structures are investigated and a compensation method is discussed.

【 授权许可】

Unknown