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

Jun Qi He; You Wang; Mu Fu Yan; Zhao Yi Pan; Li Xin Guo

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

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

Jun Qi He^*
, You Wang
, Mu Fu Yan
, Zhao Yi Pan
, Li Xin Guo

^*Corresponding author for this work

Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

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 all tend to be substituted for an Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of the Ni - Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of an Al - Al bond and that of a Ni - Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. The Ni - Pm bond and the Ni - Eu bond are covalent, and the covalency strength of the Ni - Pm bond is greater. The Al - Pm bond and the Al - Eu bond show great covalency strength and ionicity, respectively.

Original language	English
Article number	027102
Journal	Chinese Physics B
Volume	22
Issue number	2
DOIs	https://doi.org/10.1088/1674-1056/22/2/027102
State	Published - Feb 2013
Externally published	Yes

Keywords

electronic structure
first-principles
intermetallics
rare earth element

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10.1088/1674-1056/22/2/027102

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title = "A first-principles study of B2 NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu",

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 all tend to be substituted for an Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of the Ni - Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of an Al - Al bond and that of a Ni - Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. The Ni - Pm bond and the Ni - Eu bond are covalent, and the covalency strength of the Ni - Pm bond is greater. The Al - Pm bond and the Al - Eu bond show great covalency strength and ionicity, respectively.",

keywords = "electronic structure, first-principles, intermetallics, rare earth element",

author = "He, \{Jun Qi\} and You Wang and Yan, \{Mu Fu\} and Pan, \{Zhao Yi\} and Guo, \{Li Xin\}",

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month = feb,

doi = "10.1088/1674-1056/22/2/027102",

language = "英语",

volume = "22",

journal = "Chinese Physics B",

issn = "1674-1056",

publisher = "Institute of Physics",

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TY - JOUR

T1 - A first-principles study of B2 NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu

AU - He, Jun Qi

AU - Wang, You

AU - Yan, Mu Fu

AU - Pan, Zhao Yi

AU - Guo, Li Xin

PY - 2013/2

Y1 - 2013/2

N2 - 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 all tend to be substituted for an Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of the Ni - Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of an Al - Al bond and that of a Ni - Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. The Ni - Pm bond and the Ni - Eu bond are covalent, and the covalency strength of the Ni - Pm bond is greater. The Al - Pm bond and the Al - Eu bond show great covalency strength and ionicity, respectively.

AB - 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 all tend to be substituted for an Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of the Ni - Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of an Al - Al bond and that of a Ni - Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. The Ni - Pm bond and the Ni - Eu bond are covalent, and the covalency strength of the Ni - Pm bond is greater. The Al - Pm bond and the Al - Eu bond show great covalency strength and ionicity, respectively.

KW - electronic structure

KW - first-principles

KW - intermetallics

KW - rare earth element

UR - https://www.scopus.com/pages/publications/84874290972

U2 - 10.1088/1674-1056/22/2/027102

DO - 10.1088/1674-1056/22/2/027102

M3 - 文章

AN - SCOPUS:84874290972

SN - 1674-1056

VL - 22

JO - Chinese Physics B

JF - Chinese Physics B

IS - 2

M1 - 027102

ER -

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

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Keywords

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