The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation
文献类型：期刊论文
| 作者 | R. Yang ; R. Z. Huang ; Y. M. Wang ; H. Q. Ye ; C. Y. Wang |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2003 |
| 卷号 | 15期号:49页码:8339-8349 |
| 关键词 | phosphorus adsorption interstitials decohesion magnetism systems cluster metals boron |
| ISSN号 | 0953-8984 |
| 中文摘要 | By the use of a first principles density functional theory, two kinds of models, namely the Rice-Wang thermodynamics model and the Seah quasi-chemical model, are employed to evaluate the embrittling tendency of a grain boundary (GB) due to the 3d element segregation. The first principles method based on those two models is appropriate for calculating the chemical and structural relaxation contributions to the changes of GB cohesion with the 3d segregants. The effects of the 3d transition elements, such as Ti, V, Cr and Mn, on a stable fcc Fe Sigma 11 [1 (1) over bar0]/(11 (3) over bar) GB are studied and the difference between these two models is interpreted. When the chemical and the structural relaxation effects are taken into account, the calculated results for these two models are coincident for most of the elements studied, except for chromium. After analysing their chemical bonding in detail, we find that this discrepancy may be attributable to a lower susceptibility of the Seah model to the bonding anisotropy caused by Cr in the GB. It is proposed that the Seah model should be prudently used for some elements, especially those lying in the middle of a transition period. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36119]  |
| 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 | R. Yang,R. Z. Huang,Y. M. Wang,et al. The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation[J]. Journal of Physics-Condensed Matter,2003,15(49):8339-8349. |
| APA | R. Yang,R. Z. Huang,Y. M. Wang,H. Q. Ye,&C. Y. Wang.(2003).The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation.Journal of Physics-Condensed Matter,15(49),8339-8349. |
| MLA | R. Yang,et al."The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation".Journal of Physics-Condensed Matter 15.49(2003):8339-8349. |
入库方式： OAI收割
来源：金属研究所
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