中国物理B ›› 2013, Vol. 22 ›› Issue (2): 27102-027102.doi: 10.1088/1674-1056/22/2/027102
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
何君琦, 王铀, 闫牧夫, 潘兆义, 郭立新
He Jun-Qi (何君琦), Wang You (王铀), Yan Mu-Fu (闫牧夫), Pan Zhao-Yi (潘兆义), Guo Li-Xin (郭立新)
摘要: The structural, elastic, and electronic properties of NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu are investigated by using density functional theory (DFT). The study suggests that Pr, Pm, Sm, and Eu are all tend to be substituted for Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of Ni-Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of Al-Al bond and that of Ni-Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. Ni-Pm bond and Ni-Eu bond are covalent, and the covalency strength of Ni-Pm bond is greater. Al-Pm bond and Al-Eu bond show great covalency strength and ionicity, respectively.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)