Solutes at Triple Lines in Al-Based Nanostructured Alloys

Interface volume fractions increase with decreasing characteristic length scales in materials, and understanding the stability of such structural features is therefore critical for fine structures. For nanostructured materials, this effect becomes even more complicated as higher-order defects such as grain junctions become relevant. Here we calculate the substitutional solute segregation of several Al-based systems at triple junctions and show how we can apply the dataset to better understand solute chemistry at both grain boundaries and triple lines. The results from classical embedded atom potential models are compared with a hybrid first-principles dataset, highlighting potential drawbacks of the classical interatomic potentials in capturing the full physics of grain junctions. The method and dataset can be applied in the design of nanocrystalline alloys at their finest grain sizes.