Prediction and Observation of the bcc Structure in Pure Copper at a <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi mathvariant="italic">Σ</mi></math></span>3 Grain Boundary

C. Schmidt; F. Ernst; M. W. Finnis; V. Vitek

doi:10.1103/PhysRevLett.75.2160

Prediction and Observation of the bcc Structure in Pure Copper at a $Σ$ 3 Grain Boundary

C. Schmidt, F. Ernst, M. W. Finnis, and V. Vitek

Phys. Rev. Lett. 75, 2160 – Published 11 September 1995

Abstract

We have used molecular dynamics and simulated annealing to study an asymmetrical $Σ 3$ 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.