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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… Click to show full 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.
Keywords:
reorientation titanium;
titanium vacancy;
vacancy complex;
complex vanadium;
vanadium alloy
Journal Title: Philosophical Magazine Letters
Year Published: 2021
Link to full text (if available)
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Journal Title: Philosophical Magazine Letters
Year Published: 2021
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!