Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

First principles investigation of interaction between interstitials H atom and Nb metal

Rao Jian-Ping Ouyang Chu-Ying Lei Min-Sheng Jiang Feng-Yi

First principles investigation of interaction between interstitials H atom and Nb metal

Rao Jian-Ping, Ouyang Chu-Ying, Lei Min-Sheng, Jiang Feng-Yi
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  1559
  • PDF Downloads:  718
  • Cited By: 0
Publishing process
  • Received Date:  11 May 2011
  • Accepted Date:  16 June 2011
  • Published Online:  05 February 2012

First principles investigation of interaction between interstitials H atom and Nb metal

  • 1. Institute of Materials Sciences and Engineering, Nanchang University, Nanchang 330029, China;
  • 2. Department of Physics, Jiangxi Normal University, Nanchang 330022, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11064004), and the Natural Science Foundation of Jiangxi Province (Grant No. 2010GZW0028).

Abstract: Understanding of the interaction between Nb and interstitial H is helpful for using Nb metallic membrane as H2 purification selective membrane. By first-principles calculations, the site occupation of H in the interstitials of the bcc Nb lattice is studied, and the relation between the site energy and the size of the interstitial is discussed. The interaction between interstitial H and Nb lattice is analyzed and the influence of the electronic structure on the interaction is discussed. The results show that in addition to the influence of the interstitial size on the H solution energy, strong bonding interaction between H-1s and Nb-3d is another important reason for the low H solution energy in Nb lattice. The H diffusion coefficient in Nb metal is evaluated and results show that it is approximately 7.8× 10-9 m2/s at 500 ℃, Which is in agreement with experimental observation.

Reference (20)

Catalog

    /

    返回文章
    返回