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论文类型：期刊论文

发表时间：2013-11-01

发表刊物：Conference on Nuclear Materials (NuMat)

收录刊物：SCIE、EI、CPCI-S、Scopus

卷号：442

期号：1-3

页面范围：370-376

ISSN号：0022-3115

摘要：Addition of trace amounts of Al, Si and Y into V-4Cr-4Ti alloy is beneficial for the mechanical properties under irradiation. It is thus important to investigate the influence of solute/trace elements on stabilities, energetics and diffusion behaviors of vacancy defects. We performed first-principles calculations to evaluate vacancy-solute/trace interaction inside dilute V-X (X = Ti, Cr, Al, Si, Y) and V-4Cr-4Ti-(Al, Si, Y) alloys. With addition of Si and Y, vacancy-based complexes tend to form near Ti-Si and Ti-Y pairs, while the effect of Al is negligible. Moreover, diffusion coefficients of solute/trace element in vanadium were derived using nine-frequency model. With high binding energy and low diffusion coefficient, Si atom is strongly attractive to vacancy in vanadium matrix. Our theoretical results suggest that the interactions between vacancy and solute/trace elements play some role in the evolution of microstructures inside vanadium alloys. (C) 2013 Elsevier Ltd. All rights reserved.