Magnetic properties, magnetocaloric effect and cooling performance of AlFe[formula omitted]B[formula omitted] compound: Ab initio, Monte Carlo and numerical modeling study

Abstract

The structural and electronic properties of AlFe2B2 compound have been investigated using ab initio calculations based on the Density Functional Theory (DFT) as implemented in the WIEN2k code. The magnetic exchange couplings have been calculated using SPRKKR code. Then, the magnetic and magnetocaloric properties have been studied using Monte Carlo simulation. The results confirm that the AlFe2B2 compound is ferromagnetic. In addition, AlFe2B2 exhibits a second-order magnetic phase transition at 290 K. For the magnetic field change of 0–5 T, the maximum values of the magnetic entropy change (-ΔSm), the adiabatic temperature change (ΔTad) and the relative cooling power (RCP) for AlFe2B2 are 7.65 J.kg−1, 3.84 K and 210 J.K−1 respectively. A 1D model of the AMR system has been developed. The model has been used to access the performance of AlFe2B2 in a packed-bed AMR. The results confirm that, the AlFe2B2 compound could be a promising candidate for magnetic refrigeration applications.