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5 KMC模拟流程与计算案例：(a) KMC对Li7La3Zr2O12(LLZO)的建模与模拟过程示意图(模型构建方式或计算内容依托于具体研究的问题，此处以石榴石结构Li7La3Zr2O12 为例，采用BVSE与几何分析方法搭建模型)；(b) KMC模拟与渗流模拟的结合示意图(KMC模拟为渗流模拟提供结构模型、迁移离子排布、离子迁移模式等数据，实现对可达离子，有效载流子浓度等的计算)；(c) 通过本KMC模拟程序计算得到LLZO的占据率变化趋势与实验结果[ |
| Fig. 5 KMC simulation process and calculation cases: (a) schematic diagram of modeling and simulation process of Li7La3Zr2O12(LLZO) by KMC (The model construction method or calculation content depends on specific research questions. Here, the garnet structure Li7La3Zr2O12 is taken as an example, and the model is constructed by BVSE and CAVD method); (b) schematic diagram of KMC simulation combined with percolation simulation (KMC simulation provides the structure model, migrated ion arrangement and ion hop mode for percolation simulation, and percolation simulation is used to calculate accessible ions and effective carriers concentration); (c) the comparison of occupancy calculated by this KMC program with the experimental results; (d) the comparison of ionic conductivity calculated by this KMC program with the experimental results of LLZO |
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