Prediction and Observation of the bcc Structure in Pure Copper at a Σ3 Grain Boundary
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Departmental Papers (MSE)
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Atomic, Molecular and Optical Physics
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Materials Science and Engineering
Structural Materials
Engineering
Materials Science and Engineering
Structural Materials
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We 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.
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1995-09-11
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Physical Review Letters
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At the time of publication, author Vaclav Vitek was affiliated with the Max Planck Institute for Solid State Research. Currently, he is a faculty member in the Materials Science and Engineering Department of the School of Engineering and Applied Science at the University of Pennsylvania.