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Effects of C impurities on the elastic properties of NiAl intermetallics |
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| Authors: | Xuelan Hu Ji M Hongwei Dou Yifan Niu Yanfeng Zhang and Qinggong Song |
| Institution: | Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300, China;College of Science, Civil Aviation University of China, Tianjin 300300, China |
| Abstract: | The atomic configuration and ductility of NiAl intermetallics affected by C impurity have been studied with a first-principles pseudo-potential method. The calculation results indicate that for the substitutional cases, C prefers to replace Ni other than Al in most of the cases except for the Ni-rich case. As compared with the interstitial cases, the C atom can be more easily occupy the Ni-rich octahedron position in both of the Ni-rich and Al-rich cases. The brittleness will be decreased and the ductility will be increased after the NiAl intermetallics doped with the impurity C atom. |
| Keywords: | NiAl intermetallics C impurity Elastic properties First-principles |
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