First-principles Study of NiAl Alloyed with Rare Earth Element Ce

You Wang, Junqi He, Mufu Yan, Chonggui Li, Liang Wang and Ye Zhou Department of Materials Science, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

摘 要：The structural, elastic, and electronic properties of NiAl alloyed with rare earth element (REE) Ce have been investigated by using density functional theory (DFT). It is found that Ce has a strong Al site preference and causes lattice distortion of NiAl. The calculation of elastic constants shows that Ce increased both the hardness and the ductility of NiAl, which could be explained by the formation of new ionic bonds between Al (and Ni) and Ce and the enhancement of covalent bonds in Ni8Al7Ce. Our results are in good agreement with the available experimental data and other theoretical results.

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