High-throughput computational screening for solid-state Li-ion conductors,Energy & Environmental Science

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High-throughput computational screening for solid-state Li-ion conductors
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2020/01/10 , DOI: 10.1039/c9ee02457c
Leonid Kahle _{1,

2,

3,

4} , Aris Marcolongo _{1,

2,

3,

4} , Nicola Marzari _{1,

2,

3,

4}

Affiliation

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ∼1400 unique Li-containing materials, of which ∼900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ∼130 most promising candidates are studied with full first-principles molecular dynamics, including an estimate of the activation barrier for the most diffusive structures. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.

中文翻译：

固态锂离子导体的高通量计算筛选

我们提出了一种用于快速锂离子导体的实验结构储存库的计算筛选，目的是寻找新的候选材料，以用作下一代电池中的固态电解质。我们从〜1400种独特的含锂材料开始，其中从密度泛函理论的角度来看，其中〜900种是绝缘体。对于这些，我们以高度自动化的方式计算扩散系数，方法是在适合第一原理力的势能表面（最新发布的弹球模型）上使用广泛的分子动力学模拟。对约130个最有前途的候选对象进行了完整的第一性原理分子动力学研究，包括对最具扩散性的结构的激活势垒的估计。

更新日期：2020-03-19

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