- Address
- 305-0044 1-1 Namiki Tsukuba Ibaraki JAPAN [Access]
- Web Site
Research
PublicationsNIMS affiliated publications since 2004.
Published patent applications
Research Center for Energy and Environmental Materials (GREEN)
Materials Design for All-Solid-State Batteries Using High-Throughput First-Principles Calculations and AI-Based Methods
All-solid-state batteries, Solid electrolytes, First-principles calculations, Molecular dynamics simulations, Materials informatics, Machine learning
Overview
All-solid-state batteries are widely recognized as one of the most promising candidates for next-generation energy storage because they offer both high energy density and high safety through the combination of nonflammable solid electrolytes with high-voltage cathode materials or high-capacity electrodes. In particular, the key advantages of all-solid-state batteries stem from the high single-ion conductivity, excellent thermal stability, and simplified packaging enabled by solid electrolytes. In this study, we will explore novel solid electrolyte materials with high Li-ion conductivity using high-throughput first-principles calculations and AI-based methods.
Novelty and originality
This study aims to systematically computationally explore a broad materials search space to identify novel compounds with superior properties by calculating material properties, such as Li-ion conductivity, using highly accurate first-principles molecular dynamics simulations and applying AI-based materials property optimization methods. Aside from ionic conductivity, the stability of in silico materials will also be evaluated by thermodynamics approach and by AI models trained to predict synthesizability based on experimental material databases, enabling the proposal of practically viable candidate materials. In addition, the properties of silico materials are further evaluated when they are in contact with other battery materials by explicit hetero-interface modelling.
Details
Based on Li space-time correlation analysis, Li diffusivity activation is confirmed in N-doped Li6Zr2O7 novel Li ionic conductor, significant for first-nearest-neighbor distance and beyond are detected such as at bands centered at ~2.6, ~5.1 and ~7.9 Å. These correlation bands indicate a highly connected Li trajectory network within the structure.
The Li pathway topology within the bulk structure and different grain boundary types (e.g., twist, tilt) of β-Li3PS4 solid electrolyte is analyzed by MLIP-based MD simulations and persistence diagram (PD) approach. A strong correlation is confirmed between PD profile shape and Li ion activation energy.
Summary
The actual synthesis of promising in silico candidate solid electrolyte materials is currently underway. In addition, the computational methods developed for large-scale materials screening are expected to be applied not only to the exploration of solid electrolytes but also to the discovery of other battery materials. The generated datasets are also expected to be highly valuable for future data-driven materials design efforts.
