Semiempirical Calculation of Thermal Conductivity of Pure and Nd Doped Fe₃O₄

This study investigates the phonon bandstructure and thermal conductivity of Fe3O4 (magnetite) and its neodymium (Nd) doped variant. Using semi-empirical potential calculations implemented in LAMMPS, we analyze the impact of Nd doping on the vibrational properties of the material and its thermal conductivity. Our results reveal significant alterations in phonon dispersion, density of states and thermal transport properties. In the temperature ranges 100-1000 K, the thermal conductivity of Fe3O4 reduces upon doping by Nd. This understanding is paramount for the development of advanced materials tailored for efficient thermal management in electronic and thermal applications.