Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning

• Main Authors: Haoyue Guo, Qian Wang, Annika Stuke, Alexander Urban, Nongnuch Artrith
• Format: Article
• Language: English
• Published: Frontiers Media S.A. 2021-06-01
• Series: Frontiers in Energy Research
• Subjects: solid-state batteries; interfaces; atomistic simulations; first-principles calculations; machine learning; neural network potentials
• Online Access: https://www.frontiersin.org/articles/10.3389/fenrg.2021.695902/full

Materials for solid-state batteries often exhibit complex chemical compositions, defects, and disorder, making both experimental characterization and direct modeling with first principles methods challenging. Machine learning (ML) has proven versatile for accelerating or circumventing first-principles calculations, thereby facilitating the modeling of materials properties that are otherwise hard to access. ML potentials trained on accurate first principles data enable computationally efficient linear-scaling atomistic simulations with an accuracy close to the reference method. ML-based property-prediction and inverse design techniques are powerful for the computational search for new materials. Here, we give an overview of recent methodological advancements of ML techniques for atomic-scale modeling and materials design. We review applications to materials for solid-state batteries, including electrodes, solid electrolytes, coatings, and the complex interfaces involved.