First-Principles Studies on Grain Boundary Energies of  Tilt Grain Boundaries in Aluminum
The grain boundary structure and its energy are necessary for the fundamental understanding of the physical properties of materials. In aluminum, three distinct atomic structures of a Σ9(221) tilt grain boundary have been reported in previous studies using atomistic simulations and a high-resolution transmission electron microscopy (HRTEM). In this work, we studied the atomic structure and energy of the Σ9 tilt grain boundary in aluminum using first-principles calculations. A comparison of the grain boundary energies among the three distinct Σ9 tilt grain boundaries determined through first-principles calculations allowed us to identify the most stable atomic structure of Σ9 tilt grain boundary in aluminum.
Young Won Chang, Nack J. Kim and Chong Soo Lee
Y. Inoue et al., "First-Principles Studies on Grain Boundary Energies of  Tilt Grain Boundaries in Aluminum", Materials Science Forum, Vols. 561-565, pp. 1837-1840, 2007