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MS-STEM-FEM: A parallelized multi-slice fluctuation TEM simulation tool.

Nicholas H Julian1, Tian T Li2, Robert E Rudd2

  • 1Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095 USA; Lawrence Livermore National Laboratory, Livermore, CA 94551 USA.

Ultramicroscopy
|August 17, 2018
PubMed
Summary
This summary is machine-generated.

New software, MS-STEM-FEM, enables more accurate fluctuation transmission electron microscopy (FTEM) simulations for amorphous materials. This tool better models experimental conditions, improving the analysis of atomic configurations and medium-range order (MRO).

Keywords:
AmorphousFluctuation microscopyMedium-range orderMultislice simulation

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Electron Microscopy

Background:

  • Atomic configurations in amorphous materials with medium-range order (MRO) are typically studied using fluctuation transmission electron microscopy (FTEM).
  • Existing FTEM simulation software lacks crucial experimental parameters, dynamical scattering, and electron wave phase information, limiting simulation accuracy.
  • Previous models were often thinner than experimentally measured samples, creating a scale discrepancy.

Purpose of the Study:

  • To introduce MS-STEM-FEM, an open-source software package for simulating FTEM experiments.
  • To enhance the fidelity of FTEM simulations by incorporating microscope parameters and complex-valued electron wave propagation.
  • To validate the software by comparing simulations with experimental results and to analyze the influence of model features on diffraction measurements.

Main Methods:

  • Developed MS-STEM-FEM, a software package utilizing multi-slice transmission electron microscopy (TEM) simulation techniques.
  • Incorporated microscope parameters, dynamical scattering, and the complex-valued electron wave phase into simulations.
  • Compared MS-STEM-FEM simulations with experimental STEM-FEM data for validation.
  • Implemented and analyzed statistical diffraction measures to assess model features.
  • Performed simulations with variable resolution microscopy and studied parameter convergence.

Main Results:

  • MS-STEM-FEM accurately emulates experimental FTEM conditions.
  • The variety of crystallite orientations in thicker models was found to be more influential than dynamical scattering.
  • Reduced MRO and increased coherence volume in models correlate with decreased FTEM signal intensity.
  • The software demonstrates advantageous model scaling and efficient performance scaling.

Conclusions:

  • MS-STEM-FEM provides a more realistic simulation environment for FTEM studies of amorphous materials.
  • The software facilitates a deeper understanding of atomic configurations and MRO by bridging the gap between simulation and experiment.
  • The findings highlight the importance of model thickness and crystallite orientation in FTEM analysis.