First-principles study of NiAl microalloyed with Sc, Y, la and Nd

Jun Qi He; You Wang; Mu Fu Yan; Yong Yang; Liang Wang

doi:10.1016/j.commatsci.2010.09.017

First-principles study of NiAl microalloyed with Sc, Y, la and Nd

Jun Qi He
, You Wang^*
, Mu Fu Yan
, Yong Yang
, Liang Wang

^*Corresponding author for this work

Harbin Institute of Technology

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

34 Scopus citations

Abstract

The structural, elastic, and electronic properties of NiAl microalloyed with rare earth elements (REEs) Sc, Y, La and Nd are investigated by using Density Functional Theory (DFT). It is found that Sc and La tend to substitute for Al site, while Y and Nd tend to substitute for Ni site, and Nd causes the largest lattice distortion. The elastic constants show that Sc, Y, La and Nd improve the ductility of NiAl. Ni₈Al₇La is more ductile and Ni₈Al₇Sc is harder, which could be explained by the increase of ionicity between Ni and Al in Ni₈Al₇La. The results agree well with the available experimental data and other theoretical results.

Original language	English
Pages (from-to)	545-549
Number of pages	5
Journal	Computational Materials Science
Volume	50
Issue number	2
DOIs	https://doi.org/10.1016/j.commatsci.2010.09.017
State	Published - Dec 2010
Externally published	Yes

Keywords

Electronic structure
First-principles
Intermetallics
Rare earth element

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10.1016/j.commatsci.2010.09.017

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title = "First-principles study of NiAl microalloyed with Sc, Y, la and Nd",

abstract = "The structural, elastic, and electronic properties of NiAl microalloyed with rare earth elements (REEs) Sc, Y, La and Nd are investigated by using Density Functional Theory (DFT). It is found that Sc and La tend to substitute for Al site, while Y and Nd tend to substitute for Ni site, and Nd causes the largest lattice distortion. The elastic constants show that Sc, Y, La and Nd improve the ductility of NiAl. Ni8Al7La is more ductile and Ni8Al7Sc is harder, which could be explained by the increase of ionicity between Ni and Al in Ni8Al7La. The results agree well with the available experimental data and other theoretical results.",

keywords = "Electronic structure, First-principles, Intermetallics, Rare earth element",

author = "He, \{Jun Qi\} and You Wang and Yan, \{Mu Fu\} and Yong Yang and Liang Wang",

year = "2010",

month = dec,

doi = "10.1016/j.commatsci.2010.09.017",

language = "英语",

volume = "50",

pages = "545--549",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

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}

TY - JOUR

T1 - First-principles study of NiAl microalloyed with Sc, Y, la and Nd

AU - He, Jun Qi

AU - Wang, You

AU - Yan, Mu Fu

AU - Yang, Yong

AU - Wang, Liang

PY - 2010/12

Y1 - 2010/12

N2 - The structural, elastic, and electronic properties of NiAl microalloyed with rare earth elements (REEs) Sc, Y, La and Nd are investigated by using Density Functional Theory (DFT). It is found that Sc and La tend to substitute for Al site, while Y and Nd tend to substitute for Ni site, and Nd causes the largest lattice distortion. The elastic constants show that Sc, Y, La and Nd improve the ductility of NiAl. Ni8Al7La is more ductile and Ni8Al7Sc is harder, which could be explained by the increase of ionicity between Ni and Al in Ni8Al7La. The results agree well with the available experimental data and other theoretical results.

AB - The structural, elastic, and electronic properties of NiAl microalloyed with rare earth elements (REEs) Sc, Y, La and Nd are investigated by using Density Functional Theory (DFT). It is found that Sc and La tend to substitute for Al site, while Y and Nd tend to substitute for Ni site, and Nd causes the largest lattice distortion. The elastic constants show that Sc, Y, La and Nd improve the ductility of NiAl. Ni8Al7La is more ductile and Ni8Al7Sc is harder, which could be explained by the increase of ionicity between Ni and Al in Ni8Al7La. The results agree well with the available experimental data and other theoretical results.

KW - Electronic structure

KW - First-principles

KW - Intermetallics

KW - Rare earth element

UR - https://www.scopus.com/pages/publications/78449247079

U2 - 10.1016/j.commatsci.2010.09.017

DO - 10.1016/j.commatsci.2010.09.017

M3 - 文章

AN - SCOPUS:78449247079

SN - 0927-0256

VL - 50

SP - 545

EP - 549

JO - Computational Materials Science

JF - Computational Materials Science

IS - 2

ER -

First-principles study of NiAl microalloyed with Sc, Y, la and Nd

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Keywords

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