High-throughput data generation methods and machine learning (ML) algorithms have
given rise to a new era of computational materials science by learning the relations between …

Grain boundaries (GBs) can be treated as two‐dimensional (2‐D) interfacial phases (also
called “complexions”) that can undergo interfacial phase‐like transitions. As bulk phase …

Constructing microstructure-property-processing relationships in polycrystalline metals
remains a challenge mainly due to the lack of quantitative relations between grain boundary …

The high ionic conductivity of argyrodite makes it an attractive candidate for solid-state
electrolytes (SSEs) in all-solid-state Li-ion batteries (ASSBs). Although great effort has been …

Grain boundary (GB) segregation substantially alters structural and functional properties of
metallic alloys, including strength, fracture mode, and corrosion resistance. A critical factor …

The need for good research data management (RDM) practices is becoming more
recognized as a critical part of research. This may be attributed to the 5V challenge in big …

We present a systematic methodology, built within the Open Knowledgebase of Interatomic
Models (OpenKIM) framework (https://openkim. org), for quantifying properties of grain …

Grain boundary (GB) segregation energy is an important factor affecting the segregation
behavior of solute atoms and the mechanical properties of alloys. In this study, first …

In committee of experts strategies, small datasets are extracted from a larger one and
utilised for the training of multiple models. These models' predictions are then carefully …

All-solid-state batteries composed of inorganic solid-state electrolytes (SSEs) have received
significant attention as candidates for next-generation batteries due to their enhanced safety …