Electronic effects of oxygen and vanadium impurities in TiAl
文献类型：期刊论文
| 作者 | Y. Liu ; K. Y. Chen ; J. H. Zhang ; Z. Q. Hu ; G. Lu ; N. Kioussis |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 1997 |
| 卷号 | 9期号:45页码:9829-9843 |
| 关键词 | grain-boundary embrittlement intermetallic compound mechanical-properties base alloys deformation ductility phase model 1st-principles purity |
| ISSN号 | 0953-8984 |
| 中文摘要 | The electronic mechanism of oxygen embrittlement of TiAl and the effect of vanadium on the ductility of TiAl have been investigated by the first-principles LDF DV X-alpha embedded cluster method. According to the impurity formation energy, oxygen energetically prefers to occupy the Ti-rich octahedral interstitial site in TiAl compared with hydrogen. When O impurity is added to pure TiAl, a strong Ti-O bond forms due to Ti d/O p hybridization while no Al-O bond can be observed. The bonding character between Ti atoms changes from d-d sigma type to p-p pi type. In V-doped TiAl, V greatly enhanced the intraplanar and interplanar bonds. The local environmental total bond order (LTBO) provides a reasonable description of the cohesive properties of the local impurity environment. The O impurity reduces the LTBO and partial LTBO of the pure TiAl, while V improves then: greatly. Therefore, O should be regarded as an embrittler, and V as a ductilizer. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/38033]  |
| 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 | Y. Liu,K. Y. Chen,J. H. Zhang,et al. Electronic effects of oxygen and vanadium impurities in TiAl[J]. Journal of Physics-Condensed Matter,1997,9(45):9829-9843. |
| APA | Y. Liu,K. Y. Chen,J. H. Zhang,Z. Q. Hu,G. Lu,&N. Kioussis.(1997).Electronic effects of oxygen and vanadium impurities in TiAl.Journal of Physics-Condensed Matter,9(45),9829-9843. |
| MLA | Y. Liu,et al."Electronic effects of oxygen and vanadium impurities in TiAl".Journal of Physics-Condensed Matter 9.45(1997):9829-9843. |
入库方式： OAI收割
来源：金属研究所
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