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Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…

Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…

Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…

Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…

The combination of high-throughput experimentation techniques and machine learning (ML) has recently ushered in a new era of accelerated material discovery, enabling the identification of materials with cutting-edge properties. However, the…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Mixing heterogeneous Li-ion conductive materials is one of potential ways to enhance the Li-ion conductivity more than that of the parent materials. However, the development of the mixtures had not exhibited significant progress because it…

Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…

Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…