材料科学
扩散
渗透(认知心理学)
离子键合
蒙特卡罗方法
化学物理
离子
凝聚态物理
能源景观
渗流阈值
扩散阻挡层
纳米技术
热力学
电阻率和电导率
化学
物理
统计
数学
图层(电子)
量子力学
神经科学
生物
有机化学
作者
Shashwat Anand,Bin Ouyang,Tina Chen,Gerbrand Ceder
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2023-09-11
卷期号:7 (9)
被引量:1
标识
DOI:10.1103/physrevmaterials.7.095801
摘要
Traditional approaches to identify ion-transport pathways often presume an equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been applied successfully to solid-state Li battery materials, which historically have mostly been ordered frameworks, in the emerging class of disordered electrode materials some Li sites can be significantly more stable than others due to a varied distribution of transition metal (TM) environments. Using kinetic Monte Carlo simulations, we show that in such cation-disordered compounds only a fraction of the Li sites connected by the so-called low-barrier ``0-TM'' channels actually participate in Li diffusion. The Li-diffusion behavior through these sites, which are determined primarily by the voltage applied during Li extraction, can be captured using an effective migration barrier larger than that of the 0-TM barrier itself. The suppressed percolation due to cation disorder can decrease the ionic diffusion coefficient at room temperature by over two orders of magnitude.
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