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First-principles calculations of the diffusion behaviors of C, N and O atoms in V metal

Yang Biao Wang Li-Ge Yi Yong Wang En-Ze Peng Li-Xia

First-principles calculations of the diffusion behaviors of C, N and O atoms in V metal

Yang Biao, Wang Li-Ge, Yi Yong, Wang En-Ze, Peng Li-Xia
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  • Received Date:  28 May 2014
  • Accepted Date:  03 November 2014
  • Published Online:  20 January 2015

First-principles calculations of the diffusion behaviors of C, N and O atoms in V metal

  • 1. School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China;
  • 2. State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Mianyang 621010, China;
  • 3. Science and Technology on Surface Physics and Chemistry Laboratory, CAEP, P. O. Box 718-35, Mianyang 621907, China
Fund Project:  Project supported by the National Defense Basic Scientific Research Program of China (Grant No. B1520133006) and the Foundation of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, China (Grant No. 14zxfk04).

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.

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