First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe
文献类型：期刊论文
| 作者 | J. X. Shang ; C. Y. Wang ; D. L. Zhao |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2001 |
| 卷号 | 22期号:3-4页码:193-199 |
| 关键词 | FCCFe first-principles calculations alloying elements electronic structure grain boundary cohesion bonds high-strength steels electronic-structure thermomechanical treatment titanium content if steels embrittlement hot behavior hydrogen carbon |
| ISSN号 | 0927-0256 |
| 中文摘要 | The discrete variational and Dmol methods within the framework of density functional theory are used to study the effects of Ti and V on the electronic structure of Sigma 11[1 (1) over bar0] (113) grain boundary in FCC Fe. The results show that both Ti and V prefer to segregate at grain boundary. The differences of segregation energies between the grain boundary and the corresponding free surface are -0.12 and -0.36 eV for solute Ti and V, respectively. According to Rice-Wang model, our results imply that both Ti and V enhance the grain boundary cohesion in FCC Fe. This work also shows that the effects of Ti and V on the bonding behavior are different. When Ti segregates at grain boundary, the bonds across grain boundary are strengthened, while the interactions between Ti and its neighboring atoms are weakened. But for V-doped grain boundary, V interacts with its neighboring atoms stronger than that of clean grain boundary and V also makes the bonds across the grain boundary stronger. (C) 2001 Elsevier Science BY. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36795]  |
| 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 | J. X. Shang,C. Y. Wang,D. L. Zhao. First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe[J]. Computational Materials Science,2001,22(3-4):193-199. |
| APA | J. X. Shang,C. Y. Wang,&D. L. Zhao.(2001).First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe.Computational Materials Science,22(3-4),193-199. |
| MLA | J. X. Shang,et al."First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe".Computational Materials Science 22.3-4(2001):193-199. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。