First-principles calculations on elastic and entropy properties in FeRh alloys

First-principles calculations were employed to investigate elastic and entropy properties of B2 ferromagnetic and antiferromagnetic FeRh phases. We calculated lattice parameters, elastic constants, isotropic moduli like bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio of two phases and compared these with other calculations and experiments. At finite temperatures, the values of vibrational (from both Debye model and phonon dispersion) and thermal electronic contributions to the total entropy change between the two phases are calculated about -50 J/kg/K and 7.8 J/kg/K comparable to the experimental results (−33 ± 9 J/kg/K and 8 ± 1 J/kg/K).