离子键合
阻力
离子
哈密顿量(控制论)
电解质
经典力学
化学物理
离子化合物
材料科学
非平衡态热力学
物理
微观理论
热力学
统计物理学
凝聚态物理
量子力学
数学
数学优化
电极
作者
Александр Родин,Keian Noori,Alexandra Carvalho,Antonio Castro Neto
出处
期刊:Physical review
日期:2022-06-21
卷期号:105 (22)
被引量:5
标识
DOI:10.1103/physrevb.105.224310
摘要
Drag and diffusion of mobile ions in solids are of interest for both purely theoretical and applied scientific communities. This article proposes a theoretical description of ion drag in solids that can be used to estimate ionic conductivities in crystals, and forms a basis for the rational design of solid electrolyte materials. Starting with a general solid-state Hamiltonian, we employ the nonequilibrium path integral formalism to develop a microscopic theory of ionic transport in solids in the presence of thermal fluctuations. As required by the fluctuation-dissipation theorem, we obtain a relation between the variance of the random force and friction. Because of the crystalline nature of the system, however, the two quantities are tensorial. We use the drag tensor to write down the formula for ionic mobility, determined by the potential profile generated by the crystal's ions.
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