Molecular dynamics simulation of quasi-elastic neutron scattering from the fast ion conductor CuI

Abstract

The total (neutron weighted) dynamical structure factors for γ-CuI at 623 K and α-CuI at 834 K have been calculated from molecular dynamics simulations. They have been analysed as if they were experimental data and the results have been compared to real space analysis of the ionic motion in the simulations. We find that a simplistic analysis of real experimental data could produce misleading conclusions.