A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu

doi:10.1088/1674-1056/22/2/027102

Abstract 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.

Keywords: first-principles intermetallics rare earth element electronic structure

Received: 11 June 2012
Revised: 26 July 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Lp	(Intermetallic compounds)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50871035) and the Program of Excellent Team at Harbin Institute of Technology, China.

Corresponding Authors: He Jun-Qi, Wang You
E-mail: wangyou@hit.edu.cn; hejunqi1108@163.com

Cite this article:

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) A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu 2013 Chin. Phys. B 22 027102

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A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu

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