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Vol. 25 No. 3 (2013): Vol 25 Issue 3

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First-Principles Study of Ni2CrAl Intermetallic Compound with Non-Heusler Phase

https://doi.org/10.14233/ajchem.2013.13044
Hai-Li Yu
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, P.R. China
Xiao-Hui Duan
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, P.R. China
Yong-Jun Ma
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, P.R. China
Xu-Han Cao
State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010, P.R. China
Wen-Jun Zhu
Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, P.R. China

Corresponding Author(s) : Xiao-Hui Duan

duanxiaohui@swust.edu.cn

Asian Journal of Chemistry, Vol. 25 No. 3 (2013): Vol 25 Issue 3

Abstract

The physical properties, such as electronic, elastic and optical properties of Ni2CrAl intermetallic compound with non-Heusler phase have been investigated using first principles based on density functional theory. The calculated elastic constants indicate that Ni2CrAl is mechanically stable. The polycrystalline elastic modulus and Poisson's ratio have been deduced by Voigt-Reuss-Hill approximations. According to the calculated ratio of bulk modulus to shear modulus, Ni2CrAl may be of potential application for ductile materials. The analysis for the band structure reveals that this compound is a conductor. The optical properties have been investigated and the results show Ni2CrAl can strongly reflect the radiation. This is the first theoretical prediction for the properties of Ni2CrAl intermetallic compound with non-Heusler phase and the results need experimental confirmation.

Keywords

First-principles Ni2CrAl intermetallic compound Mechanical properties Electric properties Optical properties
Yu, H.-L., Duan, X.-H., Ma, Y.-J., Cao, X.-H., & Zhu, W.-J. (2012). First-Principles Study of Ni2CrAl Intermetallic Compound with Non-Heusler Phase. Asian Journal of Chemistry, 25(3), 1410–1414. https://doi.org/10.14233/ajchem.2013.13044
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