Abstract Scope |
Understanding how crystal defects, such as dislocations, surfaces, and grain boundaries, influence mechanical properties often relies on knowing the nature of such defects at the atomic scale. Modeling these defects can be challenging as they often require configurations too large for ab initio calculations, while classical atomistic predictions strongly depend on the chosen interatomic potential. Here, we present high throughput classical atomistic calculations that evaluate such defects across crystal structures, defect types, and interatomic potentials. These calculations provide a comprehensive survey of defect configuration predictions and help reveal which potentials are best suited for the different defects. The calculation methods and underlying tools are available as open-source code, and the resulting data is explorable from a pubic database. |