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First-principles study of solute-vacancy binding in Cu
Wang, YF; Gao, HY; Han, YF; Dai, YB; Bian, FG; Wang, J; Sun, BD; gaohaiyan@sjtu.edu.cn
2014
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume608Pages:334—337
AbstractSolute-vacancy binding is a key quantity in understanding diffusion kinetics, and may also have a considerable impact on the hardening response in Cu alloys. However, the binding energies between solute atoms and vacancies in Cu are largely unknown and difficult to measure accurately. A large database of solute-vacancy binding energies in Cu from first-principles calculations based on density functional theory was presented in the paper. The trends in the binding energies in terms of super cell size, solutes size and magnetic moments are analyzed. The calculated binding energies agree well with experimental measurements available. (C) 2014 Elsevier B.V. All rights reserved.
KeywordAugmented-wave Method Ultrasoft Pseudopotentials Alloys Energy Ag Diffusion Copper Al
Indexed BySCI
Language英语
WOS IDWOS:000336602000055
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14144
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorgaohaiyan@sjtu.edu.cn
Recommended Citation
GB/T 7714
Wang, YF,Gao, HY,Han, YF,et al. First-principles study of solute-vacancy binding in Cu[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2014,608:334—337.
APA Wang, YF.,Gao, HY.,Han, YF.,Dai, YB.,Bian, FG.,...&gaohaiyan@sjtu.edu.cn.(2014).First-principles study of solute-vacancy binding in Cu.JOURNAL OF ALLOYS AND COMPOUNDS,608,334—337.
MLA Wang, YF,et al."First-principles study of solute-vacancy binding in Cu".JOURNAL OF ALLOYS AND COMPOUNDS 608(2014):334—337.
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