3 years ago

Wave-packet numerical investigation of thermal diffuse scattering: A time-dependent quantum approach to the Debye method.

S. Rudinsky, R. Gauvin, A.S. Sanz

The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the time-dependent Schr\"odinger equation. Unlike other methods in the related literature, in this approach the attenuation of diffraction features arises in a natural way by averaging over a number of wave-packet realizations, thus avoiding any additional experimentally obtained Debye-Waller factors or artificial modulations. Without loss of generality, the method has been applied to analyze the transmission of an electron beam through a thin Al film in two dimensions, making use of Einstein's model to determine the phonon configuration for each realization at a given temperature. It is shown that, as temperature and hence atomic vibration amplitudes increase, incoherence among different electron wave-function realizations gradually increases, blurring the well-defined diffraction features characterizing the zero-temperature intensity.

Publisher URL: http://arxiv.org/abs/1801.05869

DOI: arXiv:1801.05869v1

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