| Impurity effects on the Ni/Ni3Al interface cohesion |
| Y. Liu; K. Y. Chen; G. Lu; J. H. Zhang; Z. Q. Hu
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| 1997
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| 发表期刊 | Acta Materialia
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| ISSN | 1359-6454
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| 卷号 | 45期号:5页码:1837-1849 |
| 摘要 | The effects of B, C, N, O, H, P and S impurities on the Ni/Ni3Al interface cohesion have been investigated by employing first-principles electronic structure calculations based on the discrete variational method. The binding energy, bond order, difference electron density, orbital occupations and density of states have been calculated to study the impurity-induced changes in the energetics and electronic structure. The impurities promote the Ni/Ni3Al interface cohesion and prefer to occupy the interface interstitial sites in the order S < P < H < O < N < B < C. The impurity-nickel covalent-like bonds form mainly due to impurity-p/Ni-d hybridization (except H-s/Ni-p hybridization in the H case). Meanwhile, the Ni-Ni bonding becomes weaker because of charge depletion on Ni atoms and bond misorientation resulting from the more homogeneous electron redistribution. In the order B, C, N and O, the impurity-metal bond varies from being homopolar to being much more heteropolar with increasing ionicity percentage, which results in decreasing p-d hybridization effects. (C) 1997 Acta Metallurgica Inc. |
| 部门归属 | liu, y (reprint author), chinese acad sci,inst met res,state key lab rapidly solidified nonequilibrium a,72 wenhua rd,shenyang 110015,peoples r china
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| 关键词 | Grain-boundary Embrittlement
Cluster Model
Nickel
Ni3al
Segregation
Fracture
Sulfur
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| URL | 查看原文
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| WOS记录号 | WOS:A1997WX19400004
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/38032
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| 专题 | 中国科学院金属研究所
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推荐引用方式
GB/T 7714 |
Y. Liu,K. Y. Chen,G. Lu,et al. Impurity effects on the Ni/Ni3Al interface cohesion[J]. Acta Materialia,1997,45(5):1837-1849.
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| APA |
Y. Liu,K. Y. Chen,G. Lu,J. H. Zhang,&Z. Q. Hu.(1997).Impurity effects on the Ni/Ni3Al interface cohesion.Acta Materialia,45(5),1837-1849.
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| MLA |
Y. Liu,et al."Impurity effects on the Ni/Ni3Al interface cohesion".Acta Materialia 45.5(1997):1837-1849.
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