Frustration in Super‐Ionic Conductors Unraveled by the Density of Atomistic States
Frustration in Super‐Ionic Conductors Unraveled by the Density of Atomistic States
复制标题
原子态密度揭示了超离子导体的挫败感
DOI：
10.1002/ange.202215544
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发表时间：
2023
影响因子：
--
通讯作者：
Mo, Yifei
中科院分区：
文献类型：
--
作者：
Wang, Shuo;Liu, Yunsheng;Mo, Yifei
超离子导体的挫折使其具有极高的离子电导率，这是包括电池和燃料电池在内的许多技术应用所期望的。挫败研究的一个关键挑战是分析大量无序原子构型的困难。使用锂超离子导体作为模型系统，我们提出并演示了原子态密度（DOAS）分析，以定量表征无序的发生和程度，揭示局部无序的能量学，并阐明挫折如何通过原子态能级的加宽和重叠来增强扩散。此外，由DOAS辅助的材料设计策略被设计并证明用于新的超离子导体。DOAS是一种普遍适用的分析方法，用于揭示复杂原子系统的基本机制和指导材料设计。
The frustration in super‐ionic conductors enables their exceptionally high ionic conductivities, which are desired for many technological applications including batteries and fuel cells. A key challenge in the study of frustration is the difficulties in analyzing a large number of disordered atomistic configurations. Using lithium super‐ionic conductors as model systems, we propose and demonstrate the density of atomistic states (DOAS) analytics to quantitatively characterize the onset and degree of disordering, reveal the energetics of local disorder, and elucidate how the frustration enhances diffusion through the broadening and overlapping of the energy levels of atomistic states. Furthermore, material design strategies aided by the DOAS are devised and demonstrated for new super‐ionic conductors. The DOAS is generally applicable analytics for unraveling fundamental mechanisms in complex atomistic systems and guiding material design.