Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries

Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable metastable grain boundary structures can occur. Meanwhile, theories to treat them thermodynamically as phases developed. Whereas were identified at particular for materials, it remains an open question if these their thermodynamic excess properties are material specific or generalizable to, e.g., all fcc metals. In order elucidate question, we use with classical interatomic potentials investigate a range high-angle [111] symmetric tilt in Ni, Cu, Pd, Ag, Au, Al, Pb. We could indeed find two families the investigated boundaries, which cover most standard materials. Where possible, compared atomic-resolution images found match. This poses simply result sphere-packing geometry material-specific bonding physics play role. tested this using simple model pair medium-ranged interactions required reproduce structures, while more realistic models mostly affect (free) energy. addition structural investigation, also report explore how they influence stability phases, detail commonalities differences between