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8 Li离子排布对Li离子迁移势垒的影响[(a)～(c)][11]；(d)a-Si与c-Si中Li离子的扩散系数[11]；(e) 通过MC模拟获得的Li x C6 的第一性原理相图。图中符号为：G为石墨，Ⅱ为Ⅱ级相，ⅡD为Ⅱ级无序相，Ⅰ为Ⅰ级相，ⅠD为Ⅰ级无序相，Ⅱ'为Ⅱ级相且Li离子组合为2×2[66]

Fig. 8 Effect of Li ions arrangement on the transition barrier [(a)-(c)]; (d) diffusion coefficient of Li ion in a-Si and c-Si; (e) first-principles phase diagram obtained from Monte Carlo simulations. The phase regions are denoted in the following way: G (graphite), Ⅱ (stage Ⅱ), ⅡD (disordered stage Ⅱ), Ⅰ (stage Ⅰ), ⅠD (disordered stage Ⅰ), and Ⅱ′ (stage Ⅱ with 2×2 Li ordering)