2001/01/25 by Gang Lu, Gang Lü, Nicholas Kioussis · 53 citations
Materials Science · Mathematics · Physics and Astronomy · #Aluminium #Boron and Carbon Nanomaterials Research #Boundary (topology) #Condensed matter physics #Geometry #Grain boundary #Grain boundary strengthening #Materials science #Mathematics #Metallurgy #Microstructure #Microstructure and mechanical properties #Physics #Plane (geometry) #Semiconductor materials and interfaces #Vacancy defect #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.64.024101
published in Physical review. B, Condensed matter 64(2) (American Physical Society) · 12 pages, 8 figures
arxiv created 2001/01/25 · openalex publication_date 2001/06/18 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared for the nearest-neighbor atoms, and the former is found to be smaller than the latter. The formation energy of a vacancy placed at various layers in the grain boundary has been calculated and we find that it costs more energy to form a vacancy at the boundary plane than in bulk, although the rest of the grain boundary region does attract vacancies. The microscopic mechanisms of grain boundary sliding and migration are investigated thoroughly with and without a vacancy. We find that although the vacancy can hinder the grain boundary motion by tripling the energy barrier of sliding and migration, it cannot inhibit or even delay the migration process. The vacancy placed at the first layer from the interface is found to be trapped at the layer and not able to follow the migrating interface.