论文标题
直接计算超离子导体中的离子迁移率
Direct calculation of the ionic mobility in superionic conductors
论文作者
论文摘要
我们描述了一种基于非平衡分子动力学（NEMD）模拟的方法，以计算固体离子导体（例如第一原理的固体电解质）的离子迁移率。计算是在材料的有限板上进行的，在该材料的有限板上应用电场并测量移动离子的动态响应。我们将我们的结果与从扩散计算，在非相互作用离子近似和实验下获得的结果进行了比较。显示此方法可为两个银色导体的离子迁移率提供良好的定量估计值，即$α$ -AGI和$α$ -rbag $ _4 $ i $ _5 $。除了方便且在数值上健壮之外，此方法以比精确方法低得多的计算成本来解释离子离子相关性。
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite slabs of the material, where an electric field is applied and the dynamic response of the mobile ions is measured. We compare our results with those obtained from diffusion calculations, under the non-interacting ion approximation, and with experiment. This method is shown to provide good quantitative estimates for the ionic mobilities of two silver conductors, $α$-AgI and $α$-RbAg$_4$I$_5$. In addition to being convenient and numerically robust, this method accounts for ion-ion correlations at a much lower computational cost than exact approaches.
