Local icosahedral order and thermodynamics of simulated amorphous Fe

Abstract

Abstract Local icosahedral order and thermodynamics of amorphous Fe have been analyzed in detail for models containing 3000 atoms, which were obtained by the molecular dynamics (MD) method. Models were obtained by cooling from the melt. Local order in models has been analyzed by using the technique proposed by Honeycutt and Andersen; we found an existence of icosahedral order in the system. Moreover, structural properties of models were also studied via radial distribution function (RDF), static structure factor, mean atomic distances, coordination number and bond-angle distributions. Glass transition temperature, heat capacity and potential energy of the system were found in addition to the evolution of structure and mean-squared displacement (MSD) of atoms upon cooling from the melt toward the glassy state. We found the glass transition temperature of simulated liquid Fe via temperature dependence of potential energy and it is close to that observed previously in the literature, i.e. T g ≈1070 K. Calculations showed that structural properties of amorphous Fe models with the Pak–Doyama interatomic potential agreed well with the experimental data.