Wave-packet numerical investigation of thermal diffuse scattering: A time-dependent quantum approach to electron diffraction simulations

•Time-dependent wave function propagation simulations of thermal diffuse scattering.•A relation between the diffuse background and material temperature was established.•Convergent beam electron diffraction patterns of graphene were obtained at 2.5 kV.•The geometry of simulated patterns corresponded with experimental results. The effects of thermal diffuse scattering on diffraction of highly-accelerated electrons by crystal lattices are investigated with a method that combines the frozen phonon approximation with an exact numerical solution of the time-dependent Schrödinger equation. The phonon configuration for each single-electron diffraction process is determined by means of Einstein's model. It is shown that this procedure provides the possibility of describing and explaining, in a natural way, after averaging over a number of electron realizations, how the typical diffraction features that characterize a fully coherent pattern are gradually suppressed by thermally-induced incoherence. This is achieved by a controlled increase of the lattice atomic vibrations and is in contrast to the use of attenuating Debye-Waller factors and complex potential absorbers. A lattice with reduced dimensionality is first considered as a working model, where the method renders results compatible with those reported in the literature. Subsequently, a full three-dimensional system is simulated and results are compared to experimental imaging displaying the method's reliability.