First-Principles Studies on Grain Boundary Energies of [110] Tilt Grain Boundaries in Aluminum

Abstract:

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)[110] 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.

• Periodical: Materials Science Forum (Volumes 561-565)
• Pages: 1837-1840
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.561-565.1837
• Online since: October 2007
• Authors: Y. Inoue, Tokuteru Uesugi, Yorinobu Takigawa, Kenji Higashi
• Keywords: Ab Initio, Grain Boundary Energy, Sigma 9, Symmetrical Tilt Grain Boundary

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