Theoretical Study on Ni₂XIn (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by Ab Initio Calculations

Abstract:

The crystallographic, magnetic and electronic structures of the magnetic shape memory alloys Ni₂XIn (X=Mn, Fe and Co) are systematically investigated by means of the ab initio calculations within the framework of density functional theory. The equilibrium lattice parameters and the bulk modulus of the austenitic phase in Ni₂XIn are systematically calculated. The formation energy of the L2₁ phase of the Ni₂XIn is estimated, and displays a destabilization tendency if Mn atom is substituted by Fe or Co. Furthermore, the magnetic properties of the Ni₂XIn have been investigated, and the essence of the variation in the magnetic properties with the X atomic number has been illustrated from the view of the electronic density of states.

• Periodical: Advanced Materials Research (Volumes 712-715)
• Pages: 288-292
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.712-715.288
• Online since: June 2013
• Authors: Jing Bai*, Jiang Long Gu, Wen Qi Liu, Xin Wang, Yan Ming Wang, Xiang Zhao
• Keywords: Density of States (DOS), First-Principles Calculation, Magnetic Property, Magnetic Shape Memory Alloys (MSMAs), Structure Stability

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