Abstract
ABSTRACT The reorientation of a titanium–vacancy complex in a vanadium alloy with and without the presence of a grain boundary (GB) is investigated by atomistic simulations. The results show that a second-nearest-neighbour complex is a common transition state during the reorientation. Also, the atomic composition of a GB may affect the activation energy for reorientations: atoms with a high potential energy at a ∑3{111} GB significantly affect the activation energy, while those at a ∑3{112} GB have a weaker effect.
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