ATOMIC-STRUCTURE AND DOPING RESPONSE OF GRAIN-BOUNDARY IN TRANSITION-METAL NI
文献类型：期刊论文
| 作者 | C. Y. Wang ; T. Yu |
| 刊名 | Science in China Series a-Mathematics Physics Astronomy
 |
| 出版日期 | 1994 |
| 卷号 | 37期号:7页码:878-890 |
| 关键词 | atomic structure of grain boundary doping response molecular dynamics method austenitic stainless-steel scale segregation behavior electronic-structure intergranular fracture boron |
| ISSN号 | 1001-6511 |
| 中文摘要 | Based on the coincidence site lattice model and by use of the molecular dynamics method, the relaxation calculations on the atomic structures of the grain boundaries of various generating functions (SIGMA3, SIGMA5, ..., SIGMA19, ..., SIGMA33) in the transition metal Ni are performed. The features of atomic structures corresponding to the grain boundaries arid the effects of the pre-parameter on the interface structures are given. To study the doping response relating to the properties of materials, the SIGMA3 tilt grain boundary is selected. Based on the interstice and vacancy mechanisms, the interface responses doping boron, nitrogen and phosphorus for the grain boundary are investigated. According to the criterion of the energy in molecular dynamics simulation, the most probable positions of doping impurities and effect of doping impurities on the interface structure are given, and the dependence of the fine structure on doping type and the order of the impurity amount are obtained. The analysis of the local energy for the relaxation region shows that the light impurities, boron, nitrogen arid phosphorus, all have a tendency to segregate on the grain boundary and change the feature of the atomic configuration of the interface to a distinct extent. Then the effects of doping impurities on the interface can be predicted. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/38927]  |
| 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 | C. Y. Wang,T. Yu. ATOMIC-STRUCTURE AND DOPING RESPONSE OF GRAIN-BOUNDARY IN TRANSITION-METAL NI[J]. Science in China Series a-Mathematics Physics Astronomy,1994,37(7):878-890. |
| APA | C. Y. Wang,&T. Yu.(1994).ATOMIC-STRUCTURE AND DOPING RESPONSE OF GRAIN-BOUNDARY IN TRANSITION-METAL NI.Science in China Series a-Mathematics Physics Astronomy,37(7),878-890. |
| MLA | C. Y. Wang,et al."ATOMIC-STRUCTURE AND DOPING RESPONSE OF GRAIN-BOUNDARY IN TRANSITION-METAL NI".Science in China Series a-Mathematics Physics Astronomy 37.7(1994):878-890. |
入库方式： OAI收割
来源：金属研究所
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