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Journal of Surface Analysis

Simulation Study of Electron Scattering in Crystalline Solid by Using Bohmian Quantum Trajectory Method

Rongguang Zeng, Zejun Ding

Published Jan 1, 2011• 6 citations
Publisher

Abstract

Based on Bohmian quantum trajectory theory, an investigation of electron scattering in a thin crystal has been performed. A time-independent interaction potential was employed to describe electron scattering from model crystal. Quantum trajectories were calculated by a numerical solution of the time-dependent Schrödinger equation. The probability density functions and quantum trajectories representing the electron diffraction in real space were obtained from the calculation. The quantum trajectories provide an intuitive dynamics of the interaction process during the electron diffraction.

DOI
10.1384/jsa.17.198

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Based on Bohmian quantum trajectory theory, an investigation of electron scattering in a thin crystal has been performed. A time-independent interaction potential was employed to describe electron scattering from model crystal. Quantum trajectories were calculated by a numerical solution of the time-dependent Schrödinger equation. The probability density functions and quantum trajectories representing the electron diffraction in real space were obtained from the calculation. The quantum trajectories provide an intuitive dynamics of the interaction process during the electron diffraction.
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We present in this work the calculation of Bohmian quantum trajectories representing the wave function propagation in a crystal for a focused electron probe in a scanning transmission electron microscope (STEM). The wave function and quantum trajectories are obtained from the calculation of time-dependent Schrödinger equation by fast Fourier transformation multislice algorithm. In our work, the Bohmian quantum trajectories of a scanning probe penetrating a Cu crystal are studied as an example of this calculation scheme. The results help us to better understand the electron diffraction process in a microscopic imaging from a trajectory-based point of view. This Bohmian quantum trajectory method can be used to extend the application of classical Monte Carlo method from the study of electron interaction with amorphous solid to crystalline structure.
The Bohmian trajectory method is employed to study electron diffraction in crystalline materials.It provides a fresh understanding of the process of electron diffraction, including traveling channels of electrons and formation of diffraction patterns.By combining it with the Bloch wave method, the electron trajectories can be calculated more efficiently than the traditional wave-packet propagation algorithm.Meanwhile, we propose a momentum expectation approach which is a good approximation method with even higher computational efficiency.Both methods result in intuitive and accurate electron trajectories for the simulation of the electron backscatter diffraction (EBSD) pattern.Excellent agreement has been obtained between the simulated trajectory distributions and the experimental EBSD pattern from Mo (001) at 20 kV, where the Kikuchi patterns and higher order Laue zone rings are characterized.
A trajectory method has been developed for the solution of the one-electron Schrodinger equation in atomic scattering problems. The method is based on the fluid dynamical interpretation of the quantum mechanical probability density and current. The time evolution is described by trajectories of particles, which represent the probability distribution. The trajectories are calculated by solving classical equations of motion with forces depending on the probability density. Results are obtained for the differential and total ionisation and charge exchange cross sections for the scattering of H + on H.
The numerical analysis of the diffraction features rendered by transmission electron microscopy typically relies either on classical approximations (Monte Carlo simulations) or quantum paraxial tomography (the multislice method and any of its variants). Although numerically advantageous (relatively simple implementations and low computational costs), they involve important approximations and thus their range of applicability is limited. To overcome such limitations, an alternative, more general approach is proposed, based on an optimal combination of wave-packet propagation with the on-the-fly computation of associated Bohmian trajectories. For the sake of clarity, but without a loss of generality, the approach is used to analyze the diffraction of an electron beam by a thin aluminum slab as a function of three different incidence (working) conditions which are of interest in electron microscopy: the probe width, the tilting angle, and the beam energy. Specifically, it is shown that, because there is a dependence on particular thresholds of the beam energy, this approach provides a clear description of the diffraction process at any energy, revealing at the same time any diversion of the beam inside the material towards directions that cannot be accounted for by other conventional methods, which is of much interest when dealing with relatively low energies and/or relatively large tilting angles.
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