First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface
文献类型：期刊论文
| 作者 | C. Y. Geng ; C. Y. Wang ; T. Yu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2005 |
| 卷号 | 358期号:1-4页码:314-322 |
| 关键词 | misfit dislocation electronic structure gamma/gamma ' interface refractory element DMol superalloys single-crystal superalloys nickel-base superalloy grain-boundaries computer-simulation rhenium additions alpha-iron ni ni3al temperature energy |
| ISSN号 | 0921-4526 |
| 中文摘要 | By use of first-principles DMol method based on density functional theory, we investigated the alloying effect of refractory elements such as Ta and W in a/2 [110] (001) misfit dislocation core of the gamma/gamma ' interface in single-crystal Ni-base superalloys. The energetic calculations show that both the refractory elements can stabilize the a/2 [110] (001) misfit dislocation core. The analysis of the electronic structure indicates that there is charge accumulation between the refractory impurity atom and the neighboring Ni atoms, and the strong bonds between refractory impurities and Ni atoms are mainly due to the hybridization of impurity d-Ni d orbitals. The introduction of the two refractory impurities results in a strong pinning effect on the a/2 [110] (001) misfit dislocation motion in the gamma/gamma ' interface. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34848]  |
| 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. Geng,C. Y. Wang,T. Yu. First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface[J]. Physica B-Condensed Matter,2005,358(1-4):314-322. |
| APA | C. Y. Geng,C. Y. Wang,&T. Yu.(2005).First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface.Physica B-Condensed Matter,358(1-4),314-322. |
| MLA | C. Y. Geng,et al."First-principles investigation of the alloying effect of refractory elements Ta and W in the misfit dislocation core of gamma/gamma ' (001) interface".Physica B-Condensed Matter 358.1-4(2005):314-322. |
入库方式： OAI收割
来源：金属研究所
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