Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe

doi:10.1016/j.jnucmat.2014.04.014

CORC > 近代物理研究所 > 中国科学院近代物理研究所 > 先进核能材料研究室（ADS）

	Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe
	Liu, C. S.2; Liu, Wei 2; Wu, Xue-Bang 2; You, Yu-Wei 2; Kong, Xiang-Shan 2; Luo, G. -N.3; Chen, J. L.3; Fang, Q. F.2; Wang, Zhiguang1
刊名	JOURNAL OF NUCLEAR MATERIALS
	2014-12-01
卷号	455 页码:68-72
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2014.04.014
文献子类	Article
英文摘要	Solute-vacancy binding energy is a key quantity in understanding solute diffusion kinetics and phase segregation, and may help choice of alloy compositions for future material design. However, the binding energy of solute with vacancy is notoriously difficult to measure and largely unknown in bcc Fe. With first-principles method, we systemically calculate the binding energies of solute (3p, 4p, 5p and 6p alloying solutes are included) with vacancy, divacancy and solute in bcc Fe. The binding energy of Si with vacancy in the present work is in good consistent with experimental value available. All the solutes considered are able to form stable solute-vacancy, solute-divacancy complexes, and the binding strength of solute-divacancy is about two times larger than that of solute-vacancy. Most solutes could not form stable solute-solute complexes except S, Se, In and Tl. The factors controlling the binding energies are analyzed at last. (C) 2014 Elsevier B.V. All rights reserved.
资助项目	Strategic Priority Research Program of Chinese Academy of Sciences[KJCX2-YW-N35] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA03010303]
WOS关键词	1ST PRINCIPLES ; ALPHA-IRON ; IMPURITY DIFFUSIVITIES ; SEGREGATION ; ALLOYS ; IRRADIATION ; BINDING ; ENERGY ; SULFUR ; STEELS
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000348003600015
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49419]
专题	近代物理研究所_先进核能材料研究室（ADS）
通讯作者	Liu, C. S.
作者单位	1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Liu, C. S.,Liu, Wei,Wu, Xue-Bang,et al. Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe[J]. JOURNAL OF NUCLEAR MATERIALS,2014,455:68-72.
APA	Liu, C. S..,Liu, Wei.,Wu, Xue-Bang.,You, Yu-Wei.,Kong, Xiang-Shan.,...&Wang, Zhiguang.(2014).Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe.JOURNAL OF NUCLEAR MATERIALS,455,68-72.
MLA	Liu, C. S.,et al."Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe".JOURNAL OF NUCLEAR MATERIALS 455(2014):68-72.