First-principles study of the segregation effects on the cohesion of FCC grain boundary
文献类型：期刊论文
| 作者 | R. Yang ; Y. M. Wang ; H. Q. Ye ; C. Y. Wang |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2001 |
| 卷号 | 13期号:20页码:4485-4493 |
| 关键词 | embrittlement phosphorus nitrogen boron steels austenite fracture cluster alloys |
| ISSN号 | 0953-8984 |
| 中文摘要 | A scheme to evaluate the Griffith work of interfacial separation, 2 gamma (int), is proposed based on first principles to investigate the segregation effects on a Sigma 11[1 (1) over bar0]/(11 (3) over bar) gamma -iron grain boundary. The chemical interaction of substitutional segregants Cr and Mn is able to enhance the cohesion of the grain boundary by anisotropic bonding, which weakens the bondings in the grain boundary plane and strengthens those in the vertical plane. However, their structural relaxation contributions are both detrimental to the cohesion of the grain boundary. After combining these two contributions, Cr acts as a cohesion enhancer but Mn as an embrittler. The interstitial segregants carbon and nitrogen can strengthen the cohesion of the grain boundary by forming strong bonding with their neighbour Fe atoms and restraining their surrounding Fe atom relaxation. The ability of carbon and nitrogen to improve the property of the grain boundary is relative to the environment of their segregation sites. The consistency between the present work and the previous reports gives evidence for the correctness of the scheme. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/36865]  |
| 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,Y. M. Wang,H. Q. Ye,et al. First-principles study of the segregation effects on the cohesion of FCC grain boundary[J]. Journal of Physics-Condensed Matter,2001,13(20):4485-4493. |
| APA | R. Yang,Y. M. Wang,H. Q. Ye,&C. Y. Wang.(2001).First-principles study of the segregation effects on the cohesion of FCC grain boundary.Journal of Physics-Condensed Matter,13(20),4485-4493. |
| MLA | R. Yang,et al."First-principles study of the segregation effects on the cohesion of FCC grain boundary".Journal of Physics-Condensed Matter 13.20(2001):4485-4493. |
入库方式： OAI收割
来源：金属研究所
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