Topological Data analysis of Ion Migration Mechanism
Topological Data analysis of Ion Migration Mechanism
复制标题
离子迁移机理的拓扑数据分析
DOI：
10.1063/5.0143387
复制
发表时间：
2023-04-14
影响因子：
4.4
通讯作者：
Orimo, Shin-ichi
中科院分区：
文献类型：
--
作者：
Sato, Ryuhei;Akagi, Kazuto;Orimo, Shin-ichi
将基于持久同源性的拓扑数据分析方法应用于碘化银快离子导电相（a相）的分子动力学模拟中，验证了该方法在离子迁移机理分析中的有效性. a-AgI的时间平均持久性图定量记录了给定原子构型中环结构的形状和大小，清楚地表明了在高温下由两个Ag和两个I离子形成的四元环的出现。它们被确定为Ag离子迁移过程中的常见结构。由于在Ag迁移过程中的四元环的变形的平均势能变化同意以及从电导率Arrhenius图计算的活化能。我们的方法还成功地从分子动力学模拟中提取了两个Ag离子通过四元环的协同运动，为协同运动的具体机制提供了新的见解。
Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase (a-phase) of AgI to show its effectiveness on the ion migration mechanism analysis. Time-averaged persistence diagrams of a-AgI, which quantitatively record the shape and size of the ring structures in the given atomic configurations, clearly showed the emergence of the four-membered rings formed by two Ag and two I ions at high temperatures. They were identified as common structures during the Ag ion migration. The averaged potential energy change due to the deformation of the four-membered ring during Ag migration agrees well with the activation energy calculated from the conductivity Arrhenius plot. The concerted motion of two Ag ions via the four-membered ring was also successfully extracted from molecular dynamics simulations by our approach, providing new insight into the specific mechanism of the concerted motion.