作者
Leonid Kahle, Albert Musaelian, Nicola Marzari, Boris Kozinsky
发表日期
2019/5/21
期刊
Physical Review Materials
卷号
3
期号
5
页码范围
055404
出版商
American Physical Society
简介
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for relevant but rare events, such as a jump of the diffusing mobile ion, is still rather cumbersome, requiring prior knowledge of the diffusive process in order to get meaningful results. In this work, we present a novel approach to detect the relevant events in a diffusive system without assuming prior information regarding the underlying process. We start from a projection of the atomic coordinates into a landmark basis to identify the dominant features in a mobile ion's environment. Subsequent clustering in landmark space enables a discretization of any trajectory into a sequence of distinct states. As a final step, the use of the smooth overlap of atomic positions descriptor allows distinguishing …
引用总数
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