A Fast Frozen Phonon Algorithm Using Mixed Static Potentials

Abstract

Image simulation in electron microscopy is vital for advanced image analysis but can be prohibitively long. This is especially true when including thermal diffuse scattering through the frozen phonon method, requiring repeat simulations for a number of phonon configurations. Here a method of reducing frozen phonon simulation time is demonstrated by emulating random phonon displacements through randomly mixing a set of precalculated static potentials. This avoids excessive recalculation of atom potentials and can lead to significant time improvement. The validity and limitations of this method are also demonstrated with respect to convergent beam electron diffraction and scanning transmission electron microscopy.