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

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

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

何君琦, 王铀, 闫牧夫, 潘兆义, 郭立新

School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

收稿日期:2012-06-11 修回日期:2012-07-26 出版日期:2013-01-01 发布日期:2013-01-01
基金资助:
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.

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

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)

School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China

Received:2012-06-11 Revised:2012-07-26 Online:2013-01-01 Published:2013-01-01
Contact: He Jun-Qi, Wang You E-mail:wangyou@hit.edu.cn; hejunqi1108@163.com
Supported by:
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.

摘要/Abstract

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.

关键词: first-principles, intermetallics, rare earth element, electronic structure

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.

Key words: first-principles, intermetallics, rare earth element, electronic structure

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Lp (Intermetallic compounds) 71.20.-b (Electron density of states and band structure of crystalline solids)

何君琦, 王铀, 闫牧夫, 潘兆义, 郭立新. A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu[J]. 中国物理B, 2013, 22(2): 27102-027102.

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[J]. Chin. Phys. B, 2013, 22(2): 27102-027102.

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

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

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