Asymmetric tilt grain boundary structure and energy in copper and aluminium

Abstract

Atomistic simulations were employed to investigate the structure and energy of asymmetric tilt grain boundaries in Cu and Al. In this work, we examine the Σ5 and Σ13 systems with a boundary plane rotated about the ⟨ 100 ⟩ misorientation axis, and the Σ9 and Σ11 systems rotated about the ⟨ 110 ⟩ misorientation axis. Asymmetric tilt grain boundary energies are calculated as a function of inclination angle and compared with an energy relationship based on faceting into the two symmetric tilt grain boundaries in each system. We find that asymmetric tilt boundaries with low index normals do not necessarily have lower energies than boundaries with similar inclination angles, contrary to previous studies. Further analysis of grain boundary structures provides insight into the asymmetric tilt grain boundary energy. The Σ5 and Σ13 systems in the ⟨ 100 ⟩ system agree with the aforementioned energy relationship; structures confirm that these asymmetric boundaries facet into the symmetric tilt boundaries. The Σ9 and Σ11 systems in the ⟨ 110 ⟩ system deviate from the idealized energy relationship. As the boundary inclination angle increases towards the Σ9 (221) and Σ11 (332) symmetric tilt boundaries, the minimum energy asymmetric boundary structures contain low index {111} and {110} planes bounding the interface region.