STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION

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	STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION
	Ji Depeng; Wang Shaoqing
通讯作者	Ji Depeng(dpji@imr.ac.cn)
	2015-05-11
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	51 期号:5 页码:597-602
摘要	Surface energy and work function are important for understanding metal surface performance. There have been many reports concerning these problems for bcc and fcc metals. However, for hex metals, there are few reports, especially for some surfaces with higher indices. This work focuses on the calculation of surface energies and work functions for Be, Mg, Ti and Zr. Many different surfaces with higher indices are calculated, including (0001), (02 (2) over bar1), (10 (1) over bar0), (12 (3) over bar1), (12 (3) over bar0) and (01 (1) over bar1). The results show that the surface energies and work functions have a strong relationship with each other. The work functions of these surfaces follow such sequence: Phi(0001)>Phi(02 (2) over bar1)>Phi(10 (1) over bar0)>Phi(12 (3) over bar1)>Phi(12 (3) over bar0)>Phi(01 (1) over bar1), corresponding their surface energies: gamma(0001)1)0)1)0)1). What's more, the results also show that, for these metals in the same group, the small ones in atomic number such as Be and Ti, compared with Mg and Zr, have larger values of work functions and surface energies. In addition, the (0001) surface has the largest value of work function but smallest value of surface energy, which is in good agreement with experiment outcomes.
关键词	work function surface energy first-principle
收录类别	SCI
语种	英语
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000355388000011
出版者	SCIENCE PRESS
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81149
专题	中国科学院金属研究所
通讯作者	Ji Depeng
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Ji Depeng,Wang Shaoqing. STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION[J]. ACTA METALLURGICA SINICA,2015,51(5):597-602.
APA	Ji Depeng,&Wang Shaoqing.(2015).STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION.ACTA METALLURGICA SINICA,51(5),597-602.
MLA	Ji Depeng,et al."STUDY OF SURFACE ENERGY AND WORK FUNCTION OF HEX METALS BY FIRST-PRINCIPLES CALCULATION".ACTA METALLURGICA SINICA 51.5(2015):597-602.