The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study
文献类型：期刊论文
| 作者 | Y. Niu ; S. Y. Wang ; D. L. Zhao ; C. Y. Wang |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2001 |
| 卷号 | 13期号:19页码:4267-4276 |
| 关键词 | bcc transition-metals hcp metals screw-dislocation local-density computer-simulation energy behavior hydrogen accurate stress |
| ISSN号 | 0953-8984 |
| 中文摘要 | Using the DMol molecular cluster method and the self-consistent discrete variational method based on density functional theory, we investigated the electronic effect in the < 100 > edge dislocation core system with a C atom in cr-iron. A cluster model containing 96 atoms was used to simulate the local environment of the Fe edge dislocation, and the optimization results show that the C atom moves away from the compression side to the dilated region and falls into a flat tetrahedral interstice composed of four adjacent Fe atoms. We present the characteristic parameters including the structural energy, the interatomic energy, the partial density of states and the charge-density difference of the dislocation core system. The results suggest that the C atom stays steadily at a favourable site in the tetrahedron and forms strong covalent-like bonds with its adjacent Fe atoms. Moreover, the remarkable charge redistribution and the large binding energy drop in the dislocation core system indicate the formation of a C impurity-Fe edge dislocation complex which implies an effect of trapping of the dislocation core on the C atom. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36763]  |
| 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 | Y. Niu,S. Y. Wang,D. L. Zhao,et al. The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study[J]. Journal of Physics-Condensed Matter,2001,13(19):4267-4276. |
| APA | Y. Niu,S. Y. Wang,D. L. Zhao,&C. Y. Wang.(2001).The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study.Journal of Physics-Condensed Matter,13(19),4267-4276. |
| MLA | Y. Niu,et al."The electronic effect in the < 100 > edge dislocation core system with a carbon atom in alpha-iron: a first-principles study".Journal of Physics-Condensed Matter 13.19(2001):4267-4276. |
入库方式： OAI收割
来源：金属研究所
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