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In this work, Boron atom absorption and diffusion behaviors at Σ3(111)[1−10] and Σ5(210)[001] grain boundaries (GBs) were studied with a first-principles density functional theory and the climbing image nudged elastic band method. The calculation results reveal that the two GBs show the markedly different interaction behavior with atomic Boron. The close-packed Σ3 GB plays the negative role for absorbing...
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