Abstract
Effect of nonmetallic solutes on {10–12} tension twin boundary (TB) are investigated using first-principles calculations. Fourteen kinds of interstitial sites near the {10–12} tension TB for four nonmetallic solutes such as C, N, O, and H are considered. The results show that the C and O atoms are much easier to segregate from the {10–12} tension TB to the octahedral site 1, causing the {10–12} tension TB more stable. The N atom is much easier to segregate from the {10–12} tension TB to the octahedral site 4, causing the {10–12} tension TB more stable. The H atom is much easier to segregate from the {10–12} tension TB to these 14 interstitial positions, causing the {10–12} tension TB more stable. The effect of C, N, or O atom on the stability of {10–12} tension TB is greater than that of H atom.
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