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Home > Archives > Volume 20, No 11 (2022) > Article

DOI: 10.14704/nq.2022.20.11.NQ66253

Structural and magnetic properties of Ni2XAl (X= V, Cr, Mn, Fe, and Co) Heusler alloys.

InamulHaqWani , Satinder Singh , MudasirChoudhary , MonitaBhat , Rajesh Gupta , Sushila


Nickel-based Ni 2 XAl (X= V, Cr, Mn, Fe, and Co) Heusler alloys for both L2 1 and L1 0 crystal structures are studied by using the density functional theory. The magnetization energy and formation energy of Ni 2 XAlHeusler alloys are calculated.Theferromagnetic Ni2XAl compounds are more favorable than non-magnetic compounds. We found that in the ideal L21structure, ferromagnetic (FM) state is more stable than nonmagnetic (NM) and antiferromagnetic (AF) states, except Ni2VAl. The ground state for Ni2VAl is the nonmagnetic state. The so-called Bain paths method is applied to study the stability of Ni2XAl alloys under tetragonal distortion. To study the stability between L21 and L10 crystal structure, we calculate the cohesive energy for comparison.Finally, total and partial density of sates is analyzed to clarifythephysicaloriginofNi2XAlcompounds,suchasmagnetismandphasetransformation.


Heusler Alloy, Structural Properties, Magnetic Properties, Density of States (DOS), DFT

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