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Vacancy formation energy and size effects
X. H. Yu; Z. L. Zhan; J. Rong; Z. Liu; L. Li; J. X. Liu
2014
Source PublicationChemical Physics Letters
ISSN0009-2614
Volume600Pages:43-45
AbstractWe report a theoretical investigation, free of any adjustable parameters, on the vacancy-type defects in metals. The approach is based on the surface thermodynamics, atomic bond energy and melting point, the approach can better reflect the essence of the vacancy formation energy and size effects. To improve the analysis of single vacancies of grain boundaries and interphases, a convenient atomic bond energy strain parameter (zeta) is defined. According to the atomic bond energy and melting point, the model is validated. The results of our work agree well with thermodynamics, molecular dynamics simulations, and experimental results. (C) 2014 Elsevier B.V. All rights reserved.
description.department[yu, xiaohua ; zhan, zhaolin ; liu, zhong ; li, li] kunming univ sci & technol, fac mat sci & engn, kunming 650093, peoples r china. [rong, ju] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; zhan, zl (reprint author), kunming univ sci & technol, fac mat sci & engn, kunming 650093, peoples r china. ; zl_zhan@sohu.com
KeywordMelting Temperature Cohesive Energy Particles Films
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/72956
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
X. H. Yu,Z. L. Zhan,J. Rong,et al. Vacancy formation energy and size effects[J]. Chemical Physics Letters,2014,600:43-45.
APA X. H. Yu,Z. L. Zhan,J. Rong,Z. Liu,L. Li,&J. X. Liu.(2014).Vacancy formation energy and size effects.Chemical Physics Letters,600,43-45.
MLA X. H. Yu,et al."Vacancy formation energy and size effects".Chemical Physics Letters 600(2014):43-45.
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