Journal
ACTA MATERIALIA
Volume 53, Issue 6, Pages 1597-1609Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2004.12.010
Keywords
molecular-dynamics simulation; twist-grain boundaries; grain-boundary migration; grain-boundary self-diffusion; misorientation dependence
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Molecular-dynamics simulations were used to study grain-boundary migration as well as grain-boundary self-diffusion of low-angle and high-angle [0 0 1] planar twist grain boundaries (GBs) in copper. Elastic strain was imposed to drive the planar [0 0 1] twist GBs. The temperature dependence of the GB mobility was determined over a wide misorientation range. Additionally grain-boundary self-diffusion was studied for all investigated [0 0 1] planar twist GBs. A comparison of the activation energies determined shows that grain-boundary migration and self-diffusion are distinctly different processes. The behavior of atoms during grain-boundary migration was analyzed for all studied GBs. The analysis reveals that usually in absolute pure materials high-angle planar [0 0 1] twist GBs move by a collective shuffle mechanism while low-angle GBs move by a dislocation based mechanism. The obtained activation parameters were analyzed with respect to the compensation effect. (c) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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