News
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Atomate2: modular workflows for materials science
Automated ab initio calculations have emerged as a powerful tool for computational materials science. Automated workflows offer many benefits over traditional manual approaches, including reproducibility, scalability, and useability. This work […]
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Recrystallization Mechanisms of Aluminum and Aluminum Oxide Interfaces through Reactive Simulations
This study used reactive molecular dynamics (ReaxFF) and unsupervised clustering to analyse how aluminium and alumina crystallise from the melt. Aluminium atoms crystallise rapidly via a barrierless process, while alumina […]
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Surface-Driven Electron Localization and Defect Heterogeneity in Ceria
The exceptional performance of ceria (CeO2) in catalysis and energy conversion is fundamentally governed by the presence of defects in the material, particularly oxygen vacancies. The formation of each oxygen […]