MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool
Abstract
Atomic configurations of glassy or amorphous materials containing medium-range order (MRO) may be identified by comparing fluctuation transmission electron microscopy (FTEM) measurements to FTEM simulations obtained using model configurations. Candidate model sizes have traditionally been much thinner than the samples measured experimentally, and publicly available FTEM simulation software has until now omitted microscope parameters, dynamical scattering, and the phase of the diffracted electron wave. We introduce MS–STEM–FEM, an open-source software package for simulating FTEM experiments using established multi-slice TEM simulation techniques to emulate experiment more closely by incorporating microscope parameters and simulating electron scattering and propagation as a complex valued wave. Simulations using established models are compared with results of experimental STEM–FEM to validate the software. Several statistical measures of diffraction are implemented and their responses to model features are compared. Dynamical scattering is found to be less influential than the variety of crystallite orientations which occur in thicker models. Simulations of variable resolution microscopy confirm that cumulative intensity of the FTEM signal decreases with reduced model MRO and increased coherence volume. In conclusion, advantageous model scaling characteristics and efficient processor performance scaling are demonstrated, along with a study of convergence with respect to pertinent simulation parameters to identify accuracymore »
- Authors:
-
[1];
[2];
- Univ. of California, Los Angeles, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of California, Los Angeles, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)
- OSTI Identifier:
- 1466923
- Alternate Identifier(s):
- OSTI ID: 1479081; OSTI ID: 1724313
- Report Number(s):
- LLNL-JRNL-751444; LLNL-JRNL-755205
Journal ID: ISSN 0304-3991; 937234
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Ultramicroscopy
- Additional Journal Information:
- Journal Volume: 194; Journal Issue: C; Journal ID: ISSN 0304-3991
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Fluctuation microscopy; Multislice simulation; Medium-range order; Amorphous
Citation Formats
Julian, Nicholas H., Li, Tian T., Rudd, Robert E., and Marian, Jaime. MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool. United States: N. p., 2018.
Web. doi:10.1016/j.ultramic.2018.08.001.
Julian, Nicholas H., Li, Tian T., Rudd, Robert E., & Marian, Jaime. MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool. United States. https://doi.org/10.1016/j.ultramic.2018.08.001
Julian, Nicholas H., Li, Tian T., Rudd, Robert E., and Marian, Jaime. Thu .
"MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool". United States. https://doi.org/10.1016/j.ultramic.2018.08.001. https://www.osti.gov/servlets/purl/1466923.
@article{osti_1466923,
title = {MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool},
author = {Julian, Nicholas H. and Li, Tian T. and Rudd, Robert E. and Marian, Jaime},
abstractNote = {Atomic configurations of glassy or amorphous materials containing medium-range order (MRO) may be identified by comparing fluctuation transmission electron microscopy (FTEM) measurements to FTEM simulations obtained using model configurations. Candidate model sizes have traditionally been much thinner than the samples measured experimentally, and publicly available FTEM simulation software has until now omitted microscope parameters, dynamical scattering, and the phase of the diffracted electron wave. We introduce MS–STEM–FEM, an open-source software package for simulating FTEM experiments using established multi-slice TEM simulation techniques to emulate experiment more closely by incorporating microscope parameters and simulating electron scattering and propagation as a complex valued wave. Simulations using established models are compared with results of experimental STEM–FEM to validate the software. Several statistical measures of diffraction are implemented and their responses to model features are compared. Dynamical scattering is found to be less influential than the variety of crystallite orientations which occur in thicker models. Simulations of variable resolution microscopy confirm that cumulative intensity of the FTEM signal decreases with reduced model MRO and increased coherence volume. In conclusion, advantageous model scaling characteristics and efficient processor performance scaling are demonstrated, along with a study of convergence with respect to pertinent simulation parameters to identify accuracy requirements.},
doi = {10.1016/j.ultramic.2018.08.001},
journal = {Ultramicroscopy},
number = C,
volume = 194,
place = {United States},
year = {Thu Aug 02 00:00:00 EDT 2018},
month = {Thu Aug 02 00:00:00 EDT 2018}
}
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Works referencing / citing this record:
Effects of medium range order on propagon thermal conductivity in amorphous silicon
journal, January 2020
- Hashemi, Amirreza; Babaei, Hasan; Lee, Sangyeop
- Journal of Applied Physics, Vol. 127, Issue 4