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3 MC模拟中的几种能量近似计算：(a) 石墨结构中的锂离子与其他离子之间的相互作用能的计算[45]；(b) 迁移离子的迁移过程中所需要克服的迁移能垒示意图[46]；(c) 迁移离子的不同迁移模式；(d) 不同迁移模式对应的迁移能垒示意图[15]；(e) 几种蒙特卡罗模拟之间的关系

Fig. 3 Approximation of the energy in MC simulation: (a) calculation of the interaction energy between lithium ions and other ions in graphite structure; (b) schematic diagram of the transition barrier during the jump of the migrated ions; (c) different jump modes of migrated ions; (d) different transition barrier of different jump modes; (e) relation diagram between some Monte Carlo simulations