MS–STEM–FEM: A parallelized multi-slice fluctuation TEM simulation tool
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.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Office of Workforce Development for Teachers & Scientists (WDTS)
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1466923
- Alternate ID(s):
- OSTI ID: 1479081; OSTI ID: 1724313
- Report Number(s):
- LLNL-JRNL-751444; LLNL-JRNL-755205; 937234
- Journal Information:
- Ultramicroscopy, Vol. 194, Issue C; ISSN 0304-3991
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Effects of medium range order on propagon thermal conductivity in amorphous silicon
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journal | January 2020 |
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