Computer Study of Atomic Mechanisms of Intercalation/ Deintercalation of Li Ions in a Silicene Anode on an Ag (111) Substrate
Computer Study of Atomic Mechanisms of Intercalation/ Deintercalation of Li Ions in a Silicene Anode on an Ag (111) Substrate
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DOI：
10.1149/2.0751809jes
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发表时间：
2018
影响因子：
3.9
通讯作者：
A. Galashev;K. Ivanichkina
中科院分区：
文献类型：
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作者：
A. Galashev;K. Ivanichkina
硅能够容纳大量锂，这使得硅烯成为一系列最有前途的锂离子电池阳极材料。利用具有空位型缺陷的硅烯可以实现锂离子通过硅烯的移动速率的增加。采用分子动力学方法研究了空位型缺陷对Ag(111)衬底上硅烯片形成的通道的锂填充能力以及对锂的结构和动力学性质的影响。随着从完美的硅烯通道到包含单空位和双空位的通道的转变，嵌入的锂原子的极限数量及其自扩散系数增加。采用统计几何方法研究了通道中的锂结构。由于一些原子在与六边形硅电池中心相对的固定位置上的规则放置，通道中锂原子的堆积被证明是部分有序的。硅烯片中的σ zz 应力在锂嵌入过程中减小，并在脱嵌的最后阶段增大。
The ability of silicon to hold a large amount of lithium puts silicene in a series of the most promising materials for the anode of lithium-ion batteries. An increase in the rate of movement of lithium ions through silicene can be achieved with silicene having vacancy-type defects. The effect of vacancy-type defects on the fill ability with lithium of the channel formed by silicene sheets on the Ag (111) substrate, as well as on the structural and kinetic properties of lithium, has been studied by the molecular dynamics method. The limit number of intercalated lithium atoms and their self-diffusion coefficient increase with the transition from the perfect silicene channel to the channel containing mono-and bivacancies. The lithium structure in the channel was studied using the method of statistical geometry. The packing of the lithium atoms in the channel turns out to be partially ordered due to the regular placement of some of the atoms at their fixation opposite the centers of hexagonal Si-cells. The σ zz stress in the sheets of silicene decreases during intercalation of lithium and increases at the final stage of deintercalation.