Schmidt, C.Ernst, F.Finnis, M. WVitek, Vaclav2023-05-232023-05-231995-09-112016-02-18https://repository.upenn.edu/handle/20.500.14332/41079We have used molecular dynamics and simulated annealing to study an asymmetrical Σ3 tilt grain boundary with ⟨211⟩ rotation axis in Cu. The boundary plane was inclined at 84° with respect to the {}(111) plane. A simple central force N-body interatomic potential was used. The most stable configuration shows a broad band of predominantly bcc structure in the boundary region. Samples of the bicrystal with the same misorientation and inclination of the boundary plane were observed in a 1250 kV transmission electron microscope, confirming the predicted structure with atomic resolution.©1995 American Physical Society. All rights reserved.Atomic, Molecular and Optical PhysicsEngineeringMaterials Science and EngineeringStructural MaterialsArticle