Author:
Yang Biao ,Wang Li-Ge ,Yi Yong ,Wang En-Ze ,Peng Li-Xia , , ,
Abstract
Based on the density functional theory, the diffusion behaviors of C, N and O atoms in V metal are studied by using the first-principles calculation method. Firstly, the site occupations of C, N and O atoms in the interstitials of the bcc V lattice are discussed. The interactions of interstitial C, N and O atoms with V lattice are analyzed, and the influence of the electronic structure on the interaction is explored. The study results show that C, N and O atoms are more stable in octahedral interstice of V metal, and a relatively strong bonding interaction is formed between their 2p-electron and the 3d-electron of V metal. The diffusion barriers of C, N and O atoms are 0.89 eV, 1.26 eV and 0.98 eV, respectively. Thus, the expressions of their diffusion coefficients are obtained. Finally, the diffusion coefficients of C, N and O atoms are compared by the Arrhenius plot. Their diffusion coefficients are calculated at 500-1100 K, and the calculation results are consistent with experimental values.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference34 articles.
1. Smith D L, Chung H M, Loomis B A 1995 Fusion Eng. Des. 29 399
2. Kohyama A 2005 Mater. Trans. JIM 46 384
3. Wang C, Zhang Y M, Zhang Y M 2007 Chin. Phys. B 16 2455
4. Muroga T, Nagasaka T, Abe K, Chernov V M, Matsui H, Smith D L, Xu Z Y 2002 J. Nucl. Mater. 307–311 547
5. Yang B, Wang L G, Wang E Z 2014 Mater. Rev. 28 143 (in Chinese) [杨彪, 王丽阁, 王恩泽 2014 材料导报 28 143]
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献