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

CORC > 金属研究所 > 中国科学院金属研究所

	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
刊名	ACTA METALLURGICA SINICA
	2006-05-11
卷号	42 期号:5 页码:554-560
关键词	first-principles density functional theory carbide cohesive energy surface energy
ISSN号	0412-1961
通讯作者	Zhang Huaizheng(hzzhang@imr.ac.cn)
英文摘要	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.
WOS研究方向	Metallurgy & Metallurgical Engineering
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000237981200022
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/87387]
专题	金属研究所_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.