First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds

Authors

Zhiqin Wen, North University of China
Hua Hou, North University of China
Jinzhong Tian, North University of China
Yuhong Zhao, North University of China
Hui Jun Li, University of WollongongFollow
Peide Han, Taiyuan University of Technology

RIS ID

116499

Publication Details

Wen, Z., Hou, H., Tian, J., Zhao, Y., Li, H. & Han, P. (2018). First-principles investigation of martensitic transformation and magnetic properties of Ni2XAl (X=Cr, Fe, Co) Heusler compounds. Intermetallics, 92 15-19.

Abstract

The tetragonal distortion, magnetic and electronic properties of full Heusler compounds Ni₂XAl (X = Cr, Fe, Co) have been studied by first-principles calculations based on density functional theory. The obtained lattice parameters, magnetic moments and bulk modulus are well consistent with available data of references. The ferromagnetic Ni₂XAl compounds are more favorable than non-magnetic compounds. The resistance to volume deformation increases as the order of Ni₂CrAl < Ni₂FeAl < Ni₂CoAl. Ni₂CrAl have no tetragonal martensitic transformation and shape memory effect along Bain paths, but adjusting the stoichiometric ratio may lead to magnetic shape memory effect. Ni₂CrAl are favorable in L2₁ austenite phase with magnetic moments of 3.503μ_B/f.u. Ni₂FeAl and Ni₂CoAl have austenite-to-martensite transformation existence, i.e., they have shape memory effect by applying external magnetic field and temperature. The corresponding lattice constants of L1₀ martensite phase are a = b = 5.211 Å, c = 6.983 Å and a = b = 5.109 Å, c = 7.051 Å, and magnetic moments are about 3.292μ_B/f.u. and 1.791μ_B/f.u., respectively. Finally, total and partial density of sates are analyzed to clarify the physical origin of Ni₂XAl compounds, such as magnetism and phase transformation.