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13 (a)～(g)为简单立方晶格表面不同配位下的晶体生长过程[70]；(h) 晶体尺寸与溶液pH值与氨含量依赖关系的相图。图中显示了在粒径分布为高斯分布的情况下，溶液的平均粒径及其对应的一阶标准差。这里显示的所有数据都是从计算模型中获取的。绿色区域表示次级颗粒较小，黄色区域表示次级颗粒较大。浅蓝点的二次粒径分布标准差较小，紫色点的二次粒径分布标准差较大。在pH值和氨含量方面，沉积较大(Dpart约8 μm)和较小(Dpart约4 μm)的二次活性颗粒的最佳操作条件也在图中突出显示(用红色圆圈表示)[71]；(i) T = 1100 K下的不同Si/C比条件下，两种晶体在沉积速率 F = 0.1 ML/s下，6H-SiC在生长中的比例[72]；(j) T = 1400 K下的不同Si/C比条件下，两种晶体在沉积速率 F = 0.1 ML/s下，6H-SiC在生长中的比例[72]；(k) SEI膜的生成过程，一般分为吸附、解吸、表面扩散和钝化等步骤；(l)SEI膜厚度、充电速度与温度的依赖关系[73]

Fig.13 (a)-(g) the crystal growth process on the surface of a simple cubic lattice under different coordination; (h) Phase diagram of the dependence of crystal size on solution pH and ammonia content. The figure shows the mean particle size of the solution and its corresponding first standard deviation in the case of gaussian particle size distribution. All the data is taken from the computational model. Green areas indicate smaller secondary particles and yellow areas indicate larger secondary particles. The standard deviation of the secondary particle size distribution of the light blue dot is smaller, and the purple dot is larger. Optimum operating conditions, in terms of pH and ammonia content, for precipitating relatively larger (Dpart ~8 μm) and smaller (Dpart ~4 μm) sized secondary active particles, have also been highlighted within the figure (by red circles); (i) under different Si/C ratio conditions at 1100 K, the ratio of 6H-SiC in the growth of the two crystals at the deposition rate F =0.1 ML/s; (j) under different Si/C ratio conditions at 1400 K, the ratio of 6H-SiC in the growth of the two crystals at the deposition rate F =0.1 ML/s; (k) the generation process of SEI film is generally divided into adsorption, desorption, surface diffusion and passivation, etc. (l) the dependence of SEI film thickness, charging speed and temperature