Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN

Subsequently, molecular dynamics were used in multislice simulations of both conventional and scanning TEM images. The resulting images are in very good agreement with DFT based calculations, while a slight yet significant deviation from Einstein approximation results can be seen, which can be attributed to the neglect of correlations in the latter. The presented potential hence proves to be a useful tool for accurate TEM simulations of AlGaN alloys.