Data augmentation for battery materials using lattice scaling

TL;DR

This paper introduces a novel data augmentation technique for battery materials using lattice scaling, which enhances AI model training by simulating volume changes in crystal structures relevant to LIBs.

Contribution

The paper proposes a new lattice scaling data augmentation method that improves the prediction of battery materials by simulating realistic volume changes in crystal structures.

Findings

Lattice scaling augmentation increases data diversity for battery materials.

The method improves AI model accuracy in predicting properties of LIB components.

Volume perturbations up to 5% effectively mimic real battery cycling conditions.

Abstract

A significant step forward in Lithium-ion batteries (LIBs) developments can only be achieved by proposing mold-breaking research based on selecting the best materials for the cell components, optimizing cell manufacture, anticipating the degradation mechanisms of the LIBs, and consolidating the regeneration processes of damaged batteries. LIBs with longer recycling life, better safety, and the ability to be reused will establish sustainable state-of-the-art batteries with maximum energy efficiency, low costs, and minimal CO2 emissions within a circular economy, promoting sustainability in areas as relevant as electromobility and portable electronics. Recently, there has been increasing interest in applying Artificial Intelligence (AI) techniques and their subclasses to better predict novel materials with designed properties. This collection of methods has already obtained considerable success, having been used to predict numerous physical properties of materials. However, compared to other fields, the materials data are typically much smaller and sometimes more diverse, which undoubtedly affects the construction and effectiveness of AI models. At present, several Data Augmentation (DA) methods have been proposed in materials science based on flipping, rotating, and distorting the unit cells of materials, which have been demonstrated to be very efficient in increasing the size and quality of data. Here we present an even more effective new method of Data Augmentation based on the lattice scaling of crystal structures. In the lattice scaling DA method, the unit cell is perturbed, undergoing an increase and decrease of the unit cell volume in an isotropic or anisotropic way. This transformation is particularly pertinent for battery components since volume changes of up to 5% have been reported for the insertion-based LIBs during cycling.