Static and thermodynamic properties of liquid and amorphous Fe2O3 nanoparticles

Molecular dynamics (MD) simulation of the structure and thermodynamic properties of liquid and amorphous Fe2O3 nanoparticles, with different sizes ranging from 2 to 5 nm, has been carried out based on the Born-Mayer pair potentials under non-periodic boundary conditions. The partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances of liquid nanoparticles at 3500 K were calculated in detail. In addition, we show the radial density profile and stoichiometry in nanoparticles. The temperature dependence of the surface structure and surface energy of nanoparticles has been obtained and presented. Moreover, the size dependence of the glass transition temperature has been found and discussed.