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Title: Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Abstract

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen in crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.

Authors:
;  [1];  [2];  [3]
  1. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
  2. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Materials Department, University of California, Santa Barbara, California 93106 (United States)
  3. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 and Theory and Simulations of Materials, National Centre for Computational Design and Discovery of Novel Materials, École polytechnique fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)
Publication Date:
OSTI Identifier:
22592862
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Vacuum Science and Technology. A, Vacuum, Surfaces and Films; Journal Volume: 34; Journal Issue: 4; Other Information: (c) 2016 American Vacuum Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; BONDING; CHEMICAL BONDS; COMPUTERIZED SIMULATION; ELECTRON PROBES; ELECTRONS; FORECASTING; GEOMETRY; IMAGES; MONOCRYSTALS; SENSITIVITY; THICKNESS; TRANSMISSION ELECTRON MICROSCOPY

Citation Formats

Odlyzko, Michael L., Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu, Himmetoglu, Burak, and Cococcioni, Matteo. Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions. United States: N. p., 2016. Web. doi:10.1116/1.4954871.
Odlyzko, Michael L., Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu, Himmetoglu, Burak, & Cococcioni, Matteo. Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions. United States. doi:10.1116/1.4954871.
Odlyzko, Michael L., Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu, Himmetoglu, Burak, and Cococcioni, Matteo. Fri . "Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions". United States. doi:10.1116/1.4954871.
@article{osti_22592862,
title = {Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions},
author = {Odlyzko, Michael L. and Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu and Himmetoglu, Burak and Cococcioni, Matteo},
abstractNote = {Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen in crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.},
doi = {10.1116/1.4954871},
journal = {Journal of Vacuum Science and Technology. A, Vacuum, Surfaces and Films},
number = 4,
volume = 34,
place = {United States},
year = {Fri Jul 15 00:00:00 EDT 2016},
month = {Fri Jul 15 00:00:00 EDT 2016}
}