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
Corresponding Author	Ji Depeng(dpji@imr.ac.cn)
	2015-05-11
Source Publication	ACTA METALLURGICA SINICA
ISSN	0412-1961
Volume	51 Issue:5 Pages:597-602
Abstract	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.
Keyword	work function surface energy first-principle
Indexed By	SCI
Language	英语
WOS Research Area	Metallurgy & Metallurgical Engineering
WOS Subject	Metallurgy & Metallurgical Engineering
WOS ID	WOS:000355388000011
Publisher	SCIENCE PRESS
Citation statistics	Cited Times:11[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/81149
Collection	中国科学院金属研究所
Corresponding Author	Ji Depeng
Affiliation	Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
Recommended Citation 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.

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