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Migration energy barriers of symmetric tilt grain boundaries
in body-centered cubic metal Fe
Minghui Wu, Jianfeng Gu, Zhaohui Jin
Keywords: Grain boundary, BCC iron, Grain boundary migration, DFT calculations, Dislocation nucleation
Abstract: Migration energy barriers of two symmetric tilt grain boundaries in body-centered cubic metal Fe are obtained via first-principles calculations in combination with the nudged elastic band methods. Although the two grain boundaries show similar grain boundary energies, the migration energy barriers are different. Based on a homogeneous nucleation theory of grain-boundary dislocation loops, the calculated energy barrier provides a measure of intrinsic grain-boundary mobility and helps to evaluate effects due to vacancy and interstitial atoms such as carbon.
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