The effect of Nb and V on the electronic structure of edge dislocation core in Fe
文献类型：期刊论文
| 作者 | H. L. Dang ; C. Y. Wang |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2007 |
| 卷号 | 39期号:3页码:557-562 |
| 关键词 | electronic structure dislocation first principles method bcc transition-metals hydrogen embrittlement precipitation complexes efficient energies exchange defects ni3al |
| ISSN号 | 0927-0256 |
| 中文摘要 | The electronic structures of bcc Fe [100](001) edge dislocation core system and the corresponding Nb (V) doped system are investigated by using the first-principles discrete variational method within the framework of density functional theory. The Nb (V) doped dislocation core system is found to be more stable than the clean dislocation core system. Nb (V) can stay steadily at the dislocation core system by way of substitution, and give rise to the strong interactions and the charge transfers with the neighboring Fe atoms. Particularly, the Fe-Fe bonds across the slip plane are enhanced in the Nb (V) doped dislocation core system, which are expected to affect the slipping characteristics of the edge dislocation. (C) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33488]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. L. Dang,C. Y. Wang. The effect of Nb and V on the electronic structure of edge dislocation core in Fe[J]. Computational Materials Science,2007,39(3):557-562. |
| APA | H. L. Dang,&C. Y. Wang.(2007).The effect of Nb and V on the electronic structure of edge dislocation core in Fe.Computational Materials Science,39(3),557-562. |
| MLA | H. L. Dang,et al."The effect of Nb and V on the electronic structure of edge dislocation core in Fe".Computational Materials Science 39.3(2007):557-562. |
入库方式： OAI收割
来源：金属研究所
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