Bohmian trajectory-bloch wave approach to dynamical simulation of electron diffraction in crystal

Cheng, Ling; Yi, Ming; Ding, Zhiyong

doi:10.1088/1367-2630/aae8f1

Cited by 17 publications

(11 citation statements)

References 55 publications

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“…These authors emphasized the need for a transport treatment consistent with the quantum theory for low energy electrons in condensed media. In fact, a quantum trajectory approach can provide a solution for this problem.…”

Section: Resultsmentioning

confidence: 99%

A comparative study on Monte Carlo simulations of electron emission from liquid water

et al. 2019

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Purpose Liquid water being the major constituent of the human body, is of fundamental importance in radiobiological research. Hence, the knowledge of electron‐water interaction physics and particularly the secondary electron yield is essential. However, to date, only very little is known experimentally on the low energy electron interaction with liquid water because of certain practical limitations. The purpose of this study was to gain some useful information about electron emission from water using a Monte Carlo (MC) simulation technique that can numerically model electron transport trajectories in water. Methods In this study, we have performed MC simulations of electron emission from liquid water in the primary energy range of 50 eV–30 keV by using two different codes, i.e., a classical trajectory MC (CMC) code developed in our laboratory and the Geant4‐DNA (G4DNA) code. The calculated secondary electron yield and electron backscattering coefficient are compared with experimental results wherever applicable to verify the validity of physical models for the electron‐water interaction. Results The secondary electron yield vs. primary energy curves calculated using the two codes present the same generic curve shape as that of metals but in rather different absolute values. G4DNA underestimates the secondary electron yield due to the application of one step thermalization model by setting a cutoff energy at 10 eV so that the low energy losses due to phonon excitations are omitted. Our CMC code, using a full energy loss spectrum to model electron inelastic scattering, allows the simulation of individual phonon scattering events for very low energy losses down to 10 meV, which then enables the calculated secondary electron yields much closer to the experimental data and also gives quite reasonable energy distribution curve of secondary electrons. Conclusions It is concluded that full dielectric function data at low energy loss values below 10 eV are recommended for modeling of low energy electrons in liquid water.

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Section: Resultsmentioning

confidence: 99%

A comparative study on Monte Carlo simulations of electron emission from liquid water

et al. 2019

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“…We find that the use of the continuous slowing down approximation (CSDA) in the Monte Carlo part of the Kikuchi pattern simulation approach presented in [4,8,18] leads to inaccurate predictions for the electron energy spectrum that is effective in typical EBSD Kikuchi diffraction patterns. If we wish to consistently include the spatial origin and spectral properties of the Kikuchi pattern electrons, we suggest that Monte Carlo simulations based on discrete inelastic loss processes are explored according to the detailed electronic properties of the investigated materials, possibly in combination with consistent quantum-mechanical simulations of electron trajectories in the presence of diffraction [6].…”

Section: Discussionmentioning

confidence: 99%

“…Electron backscatter diffraction (EBSD) is a technique which is used to reveal the microstructure of crystalline materials, including metals, ceramics, functional materials, and minerals in the scanning electron microscope (SEM) [1]. Recently, there has been a growth in the number of studies which use high quality pattern simulations [2][3][4][5][6] to expand the application areas of EBSD and to render new insight into the microstructure of materials (e.g. [7][8][9]).…”

Section: Introductionmentioning

confidence: 99%

Constraints on the effective electron energy spectrum in backscatter Kikuchi diffraction

2019

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Electron Backscatter Diffraction (EBSD) is a technique to obtain microcrystallographic information from materials by collecting large-angle Kikuchi patterns in the scanning electron microscope (SEM). An important fundamental question concerns the scattering-angle dependent electron energy distribution which is relevant for the formation of the Kikuchi diffraction patterns. Here we review the existing experimental data and explore the effective energy spectrum that is operative in the generation of backscatter Kikuchi patterns from silicon. We use a full pattern comparison of experimental data with dynamical electron diffraction simulations. Our energy-dependent cross-correlation based pattern matching approach establishes improved constraints on the effective Kikuchi pattern energy spectrum which is relevant for high-resolution EBSD pattern simulations and their applications. * a.winkelmann@lzh.de †

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“…The momentum space wave function ( ) is a superposition of momentum eigenstates. So, it is convenient to obtain the expectation value of momentum [18],…”

Section: B Momentum Expectation Methodsmentioning

confidence: 99%

Novel Quantum Trajectory Approaches to Simulation of Electron Backscatter Diffraction

Cheng

Ding

2020

e-J. Surf. Sci. Nanotechnol.

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We present two quantum trajectory approaches for the simulation of electron backscatter diffraction (EBSD). The quantum trajectory approaches are based on Schrödinger equation and they yield excellent agreements with experimental patterns. Meanwhile, they are particle models that allow ones to intuitively understand the processes of electron diffraction in a classical way. Besides, the approaches have significant advantages in computation efficiency. Because of the accuracy, intuitiveness, and efficiency, the trajectory approaches allow us a deeper understanding of the physical processes of EBSD.

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Bohmian trajectory-bloch wave approach to dynamical simulation of electron diffraction in crystal

Cited by 17 publications

References 55 publications

A comparative study on Monte Carlo simulations of electron emission from liquid water

A comparative study on Monte Carlo simulations of electron emission from liquid water

Constraints on the effective electron energy spectrum in backscatter Kikuchi diffraction

Novel Quantum Trajectory Approaches to Simulation of Electron Backscatter Diffraction

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