Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier
文献类型：期刊论文
| 作者 | C. X. Li ; H. B. Luo ; Q. M. Hu ; F. X. Yin ; O. Umezawa ; R. Yang |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2012 |
| 卷号 | 58页码:67-70 |
| 关键词 | Transition metals Interstitial atom Lattice distortion Diffusion barrier First-principles calculations initio molecular-dynamics total-energy calculations wave basis-set pseudopotentials transition alloys carbon system |
| ISSN号 | 0927-0256 |
| 中文摘要 | In this paper, the local asymmetrical distortion (measured as the dipole shape factor) induced by interstitial atoms (IAs: C, N, and O) in bcc-metals (V, Nb, and Ta) and the diffusion barriers of the IAs in the matrix are calculated by the use of a first-principles pseudopotential method. The obtained dipole shape factor and diffusion barrier are in reasonable agreement with the experimental values. The trend of the dipole shape factor and diffusion barrier with respect to the IAs and host metals are discussed in terms of the size difference between the IA and the interstice, the chemical and elastic interaction between the IA and the host metals. It is shown that both the size difference and the chemical interaction affect significantly the dipole shape factor, whereas the diffusion barrier is dominated by the chemical interaction. (C) 2012 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60049]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | C. X. Li,H. B. Luo,Q. M. Hu,et al. Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier[J]. Computational Materials Science,2012,58:67-70. |
| APA | C. X. Li,H. B. Luo,Q. M. Hu,F. X. Yin,O. Umezawa,&R. Yang.(2012).Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier.Computational Materials Science,58,67-70. |
| MLA | C. X. Li,et al."Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier".Computational Materials Science 58(2012):67-70. |
入库方式： OAI收割
来源：金属研究所
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