Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier

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	Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier
	C. X. Li; H. B. Luo; Q. M. Hu; F. X. Yin; O. Umezawa; R. Yang
	2012
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	58 页码:67-70
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.
部门归属	[luo, hu-bin; hu, qing-miao; yang, rui] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [li, chun-xia; umezawa, osamu] yokohama natl univ, dept mat sci & engn, yokohama, kanagawa 2458501, japan. [yin, fu-xing] natl inst mat sci, met proc grp, tsukuba, ibaraki 3050047, japan.;hu, qm (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china.;qmhu@imr.ac.cn
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60049
专题	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.