First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces

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	First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces
	Zhang Huaizheng; Liu Limin; Wang Shaoqing
通讯作者	Zhang Huaizheng(hzzhang@imr.ac.cn)
	2006-05-11
发表期刊	ACTA METALLURGICA SINICA
ISSN	0412-1961
卷号	42 期号:5 页码:554-560
摘要	The structures and electronic properties of IVB and VB transition metal carbides and their surfaces are systematically investigated by the first-principles method. Some important questions are discussed, such as, the common characteristics and distinctions of the surface ripples on the (001) surfaces of the carbides, the effects of the surface ripple on the surface energy and the surficial charge distribution, the change trends of the cohesive energy and surface energy of the carbides and their surfaces, and the correlation between the surface energy and the cohesive energy. A new viewpoint is suggested that the cohesive energy of the bulk carbides and the ripple ratio of the (001) surface affect and determine the surface energy of (001) surface of IVB and VB transition metal carbides together.
关键词	first-principles density functional theory carbide cohesive energy surface energy
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:000237981200022
出版者	SCIENCE PRESS
引用统计	被引频次：4[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/321006/87388
专题	中国科学院金属研究所
通讯作者	Zhang Huaizheng
作者单位	Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhang Huaizheng,Liu Limin,Wang Shaoqing. First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces[J]. ACTA METALLURGICA SINICA,2006,42(5):554-560.
APA	Zhang Huaizheng,Liu Limin,&Wang Shaoqing.(2006).First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces.ACTA METALLURGICA SINICA,42(5),554-560.
MLA	Zhang Huaizheng,et al."First-principles study of the structures and electron states of IVB and VB transition metal carbides and their surfaces".ACTA METALLURGICA SINICA 42.5(2006):554-560.