Magnetic properties, magnetocaloric effect and cooling performance of AlFe2B2 compound: Ab initio, Monte Carlo and numerical modeling study

Abstract The structural and electronic properties of AlFe 2 B 2 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 AlFe 2 B 2 compound is ferromagnetic. In addition, AlFe 2 B 2 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 ( - Δ S m ), the adiabatic temperature change ( Δ T ad ) and the relative cooling power (RCP) for AlFe 2 B 2 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 AlFe 2 B 2 in a packed-bed AMR. The results confirm that, the AlFe 2 B 2 compound could be a promising candidate for magnetic refrigeration applications.