Journal
INDIAN JOURNAL OF PHYSICS
Volume 97, Issue 1, Pages 67-72Publisher
INDIAN ASSOC CULTIVATION SCIENCE
DOI: 10.1007/s12648-021-02221-y
Keywords
Permanent magnets; DFT; FPLAPW; MCA
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The effect of Pd substitution on the overall electronic and magnetic properties of L1(0)-FeNi has been analyzed using DFT calculations. It is found that the substitution of Pd can significantly improve the magnetic properties of the material, making Pd-substituted FeNi alloys potential candidates for rare-earth free permanent magnets.
In order to analyze the effect of Pd substitution on the overall electronic and magnetic properties of L1(0)-FeNi, ab-initio calculations have been performed using density functional theory (DFT) approach within generalized gradient approximation. The magnetocrystalline anisotropy for pristine FeNi is low (< 0.5 MJ/m(3)). A slight increase in its MCA is observed with single/dual substitution of Pd (from 0.430 to 0.562/0.616 MJ/m(3)) as a consequence of complex spin-orbit coupling of 4d transition element, Pd. In the nutshell, the presence of 4d-element (Pd) at Fe or/and Ni sites (except FeNi:Pd-Ni case in which Pd substitutes only Ni) improves all the magnetic parameters including maximum energy product of L1(0)-FeNi by appreciable amounts. In all these cases, the minimum requirement for permanent magnets, which is H-c > M-s/2 and kappa > 1/2, is found to be achieved. Consequently, the Pd-substituted FeNi alloys become the potential materials for rare-earth free permanent magnets.
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