Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data

In this work, molecular dynamics simulations are employed to characterize the atomic-level structure of the lanthanum aluminate Glass (LAG) glass. Partial structure factors and pair distribution functions obtained from the simulated glass structure are used to determine the contributions of specific components of the glass to the various peaks of neutron and X-ray diffraction data. The distinct contributions of each of the atom pairs reveal the observed differences in the structure factors and total distribution functions.