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Analysis of medium-range order based on simulated segmented ring detector STEM-images: amorphous Si.

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Summary

This study enhances the simulation of variable resolution fluctuation electron microscopy (VR-FEM) for amorphous materials. Advanced methods show good agreement with experimental data, improving nanoscale structural analysis.

Keywords:
Amorphous siliconImage simulationMedium-range order (MRO)Segmented annular ring detectorVariable resolution fluctuation electron microscopy (VR-FEM)

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Electron Microscopy

Background:

  • Amorphous material properties depend on nanoscale local structure, described by short- and medium-range order (SRO, MRO).
  • Variable resolution fluctuation electron microscopy (VR-FEM) is a key technique for characterizing MRO length scales in amorphous samples.
  • Existing VR-FEM simulation methods can be computationally intensive.

Purpose of the Study:

  • To develop and validate an accelerated method for simulating VR-FEM profiles.
  • To improve the analysis of medium-range order (MRO) in amorphous materials using VR-FEM.
  • To assess the accuracy of the paracrystalline approximation in VR-FEM simulations.

Main Methods:

  • Utilized scanning transmission electron microscopy (STEM) to acquire nano-beam diffraction patterns (NBDPs) with varying probe sizes.
  • Developed an advanced simulation and analysis approach with segmented ring detectors using the STEMcl program.
  • Employed molecular dynamics (MD) simulations to generate amorphous structures for VR-FEM simulations.
  • Embedded a 1 nm crystalline cluster into MD models to test the paracrystalline approximation.

Main Results:

  • The advanced VR-FEM simulation method, using segmented ring detectors, significantly accelerates profile calculations.
  • Simulated VR-FEM profiles showed good agreement with experimental data in terms of peak position, ratio, shape, and intensity.
  • Pair-persistence analysis using VR-FEM simulations accurately determined the size of the embedded crystalline cluster (1 nm).
  • Continuous random network (CRN) amorphous silicon models were found to possess a higher degree of MRO than experimentally observed.

Conclusions:

  • The developed VR-FEM simulation approach is efficient and accurate for characterizing MRO in amorphous materials.
  • The paracrystalline approximation is validated for analyzing MRO at the nanoscale using VR-FEM.
  • Current CRN models may overestimate the medium-range order in amorphous silicon.