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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides
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Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides

机译：Mn / Ti混合氧化物中锂扩散原子模拟的壳模型

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摘要

Mixed Mn/Ti oxides present attractive physicochemical properties such as their ability to accommodate Li for application in Li-ion batteries. In this work, atomic parameters for Mn were developed to extend an existing shell model of the Li—Ti~0 system and allow simulations of pure and lithiated Mn and mixed Mn/Ti oxide polymorphs. The shell model yielded good agreement with experimentally derived structures (i.e., lattice parameters and interatomic distances) and represented an improvement over existing potential models. The shell model was employed in molecular dynamics (MD) simulations of Li diffusion in the 1 X 1 c-direction channels of Li_xMn_(1-y)Ti_yO2 with the rutile structure, where 0 < x < 0.25 and 0 < y < 1. In the infinite dilution limit, the arrangement of Mn and Ti ions in the lattice was found to have a significant effect on the activation energy for Li difrusion in the c channels due to the destabilization of half of the interstitial octahedral sites. Anomalous diffusion was demonstrated for Li concentrations as low as x -0.125, with a single Li ion positioned in every other c channel. Further increase in Li concentration showed not only the substantial effect of Li—Li repulsive interactions on Li mobility but also their influence on the time dependence of Li diffusion. The results of the MD simulations can inform intrinsic structure—property relationships for the rational design of improved electrode materials for Li-ion batteries.
机译：混合的Mn / Ti氧化物具有吸引人的理化特性，例如它们能够容纳Li应用于锂离子电池的能力。在这项工作中，开发了用于Mn的原子参数，以扩展Li-Ti〜0系统的现有壳模型，并允许模拟纯锂和锂化Mn和Mn / Ti氧化物混合多晶型物。壳模型与实验得出的结构（即晶格参数和原子间距离）产生了很好的一致性，并且代表了对现有潜在模型的改进。壳模型用于具有金红石结构的Li_xMn_（1-y）Ti_yO2的1 X 1 c方向通道中Li扩散的分子动力学（MD）模拟中，其中0

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