标题： 随机置换晶体中的位点渗流驱动离子电导率 显示英文标题

标题： Site-Percolation-Driven Ionic Conductivity in Random Substitutional Crystal

摘要： 固态电池中超级离子导体的设计通常面临着稳定性和离子电导率之间的基本权衡。随机置换晶体（RSCs），其中原子种类在整个晶体晶格中随机分布，提供了一条克服这种竞争关系的有前景的途径。尽管广泛的研究集中在局部离子跳跃上，但介观尺度结构组织在决定宏观电导率方面的作用仍然知之甚少，这限制了最优组成的合理设计。在这里，我们系统地研究了NaCl型RSCs的离子电导率随组成变化的情况，使用分子动力学模拟。我们发现，一旦载流子离子浓度超过一个临界阈值，离子电导率会急剧增加，而不会破坏基础的晶体结构。引人注目的是，这个阈值与渗流理论预测的渗流阈值相吻合。我们的发现确立了离子渗流作为统一的设计原则，它调和了电导率和稳定性之间的权衡，提供了一种简单且广泛应用的策略来开发坚固的高性能固体电解质。 显示英文摘要

摘要： The design of superionic conductors for all-solid-state batteries often faces a fundamental trade-off between stability and ionic conductivity. Random Substitutional Crystals (RSCs), where atomic species are randomly distributed throughout a crystal lattice, present a promising route to overcome this competitive relation. Although extensive studies have focused on local ionic hopping, the role of mesoscale structural organization in determining macroscopic conductivity remains poorly understood, limiting the rational design of optimal compositions. Here, we systematically investigate the ionic conductivity of NaCl-type RSCs as a function of composition using molecular dynamics simulations. We find that ionic conductivity increases sharply once the carrier ion concentration exceeds a critical threshold, without disrupting the underlying crystal structure. Strikingly, this threshold aligns with the site percolation threshold predicted by percolation theory. Our findings establish ion percolation as a universal design principle that reconciles the trade-off between conductivity and stability, offering a simple and broadly applicable strategy for the development of robust, high-performance solid electrolytes.