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

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10 (a) Cr离子与Li离子的迁移能垒示意图；(b) 在每条一维通道中，锂离子被Cr离子隔开的示意图；(c) 对于不同的模拟超胞尺寸，容量与掺杂量之间的依赖关系。数字200、300、500、1000和2000指的是超胞的大小[67]

Fig. 10 (a) schematic diagram of transition barrier between Cr ion and Li ions; (b) schematic diagram of lithium ions separated by Cr ions in each one-dimensional channel; (c) variation relation of the simulated capacity with the dopant amount and super-cell size. The numbers 200, 300, 500, 1000 and 2000 refer to the size of the super-cell being used