Chen's lattice inversion embedded-atom method for Ni–Al alloy

doi:10.1088/1674-1056/21/11/113401

Abstract The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni₃Al, NiAl₃, Ni₅Al₃, Ni₃Al₄) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni₃Al, NiAl₃, and Ni₅Al₃ are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni₃Al₄ is brittle with a higher ratio.

Keywords: embedded-atom method lattice inversion NiAl alloy mechanical property

Received: 21 May 2012
Revised: 03 July 2012
Accepted manuscript online:

PACS:	34.20.-b	(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
	61.66.Dk	(Alloys )
	62.20.-x	(Mechanical properties of solids)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

Corresponding Authors: Zhang Chuan-Hui
E-mail: ym23_24@yahoo.com.cn

Cite this article:

Zhang Chuan-Hui (张川晖), Huang Shuo (黄烁), Shen Jiang (申江), Chen Nan-Xian (陈难先 ) Chen's lattice inversion embedded-atom method for Ni–Al alloy 2012 Chin. Phys. B 21 113401

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