Effects of C impurities on the elastic properties of NiAl intermetallics

作     者：Xuelan Hu Ji Ma Hongwei Dou Yifan Niu Yanfeng Zhang Qinggong Song 

作者机构：Sino-European Institute of Aviation Engineering Civil Aviation University of China College of Science Civil Aviation University of China 

出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))

年 卷 期：2014年第24卷第1期

页      面：637-641页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant no.51201181) the Basic Research Project of High Education(ZXH2012H0046) 

主　　题：Ni Al intermetallics C impurity Elastic properties First-principles 

摘      要：The atomic configuration and ductility of Ni Al 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 Ni Al intermetallics doped with the impurity C atom.