Vacancy formation energy and size effects

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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
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	600 页码:43-45
摘要	We 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.
部门归属	[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
关键词	Melting Temperature Cohesive Energy Particles Films
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72956
专题	中国科学院金属研究所
推荐引用方式 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.