基于蒙特卡罗模拟的离子导体热力学与动力学特性
Investigating thermodynamic and kinetic properties of ionic conductors via Monte Carlo simulation
基于蒙特卡罗模拟的离子导体热力学与动力学特性 |
| 刘金平, 蒲博伟, 邹喆乂, 李铭清, 丁昱清, 任元, 罗亚桥, 李杰, 李亚捷, 王达, 何冰, 施思齐 |
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Investigating thermodynamic and kinetic properties of ionic conductors via Monte Carlo simulation |
| Jinping LIU, Bowei PU, Zheyi ZOU, Mingqing LI, Yuqing DING, Yuan REN, Yaqiao LUO, Jie LI, Yajie LI, Da WANG, Bing HE, Siqi SHI |
| 图11 石榴石框架中离子迁移扩散网络示意图与相关系数随迁移离子浓度的变化：(a) 石榴石结构中由ZrO6 八面体和LaO8 十二面体连接的离子输运通道的三维图。迁移离子随机分布在四面体和八面体间隙中。相互连通的四面体隙和八面体间隙形成三维离子输运网络；(b) 石榴石结构中环形结构示意图，其中四面体和八面体空位被部分锂离子占据。应该注意的是，并不是所有的空位都需要被锂离子占据；(c) 石榴石离子输运通道的二维几何连接。一个八面体间隙与两个四面体间隙相连，一个四面体间隙与四个八面体间隙相连(四个八面体空位与四面体的每个面相连，图中仅展示两个八面体做示例)。在(a)、(b)和(c)中用蓝色表示八面体空位，用黄色表示四面体空位；(d) 集体相关系数随着Li离子浓度(xLi)的变化[ |
| Fig. 11 Schematic diagram of ion diffusion network in garnet frame and the change of correlation coefficient with Li ion concentration: (a) three-dimensional drawings of ion transport channels connected by ZrO6 octahedron and LaO8 dodecahedron in garnet structures. Migrated ions are randomly distributed in tetrahedral and octahedral spaces. The interconnected tetrahedral gap and octahedral gap form a three-dimensional ion transport network; (b) schematic diagram of partial ring structure, in which tetrahedral and octahedral vacancies are partially occupied by lithium ions. It should be noted that not all vacancies need to be occupied by lithium ions; (c) two-dimensional geometric connections of garnet ion transport channels. One octahedral gap is connected to two tetrahedral gaps, and one tetrahedral gap is connected to four octahedral gaps (four octahedral gaps are connected to each face of the tetrahedron, two of which are not drawn in the two-dimensional topology). In (a), (b) and (c), octahedral vacancies are represented by blue and tetrahedral vacancies by yellow; (d) the change of collective correlation coefficient with Li ion concentration (xLi); (e) change of autocorrelation coefficient with Li ion concentration (xLi), xLi refers to the stoichiometric number of Li ions in Li x La3Zr2O12, ranging from 0 to 9 |
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