| 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 | |
| Corresponding Author | Zhang Huaizheng(hzzhang@imr.ac.cn) |
| 2006-05-11 | |
| Source Publication | ACTA METALLURGICA SINICA
 |
| ISSN | 0412-1961 |
| Volume | 42Issue:5Pages:554-560 |
| Abstract | 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. |
| Keyword | first-principles density functional theory carbide cohesive energy surface energy |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Metallurgy & Metallurgical Engineering |
| WOS Subject | Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000237981200022 |
| Publisher | SCIENCE PRESS |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/87391 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang Huaizheng |
| Affiliation | Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
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