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Multicomposition EPSR: Toward Transferable Potentials To Model Chalcogenide Glass Structures.

James J Towey1, Emma R Barney1

  • 1Faculty of Engineering, University of Nottingham , University Park, Nottingham NG7 2RD, U.K.

The Journal of Physical Chemistry. B
|December 16, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces multicomposition empirical potential structure refinement (MC-EPSR) for analyzing chalcogenide glasses. MC-EPSR provides more robust structural models across compositions, revealing chalcogen atom separation influences nonlinear refractive index.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Ternary chalcogenide glasses are crucial materials with tunable optical properties.
  • Accurate structural modeling is essential for understanding their behavior.
  • Traditional empirical potential structure refinement (T-EPSR) has limitations for complex compositions.

Purpose of the Study:

  • To investigate the structure of xAs40Se60-(1-x)As40S60 glasses.
  • To develop and validate an improved computational method for structural analysis.
  • To correlate structural features with nonlinear optical properties.

Main Methods:

  • Neutron and X-ray diffraction experiments.
  • Development and application of multicomposition empirical potential structure refinement (MC-EPSR).
  • Comparison with traditional empirical potential structure refinement (T-EPSR).

Main Results:

  • MC-EPSR generates more systematic and robust structural models across a range of glass compositions compared to T-EPSR.
  • Precise determination of arsenic-sulfur and arsenic-selenium bond lengths was achieved using MC-EPSR.
  • Average chalcogen atom separation was identified as a key structural factor influencing nonlinear refractive index.

Conclusions:

  • MC-EPSR is a superior method for modeling ternary chalcogenide glass structures.
  • The spatial arrangement of chalcogen atoms significantly impacts the nonlinear optical properties of these glasses.
  • This work provides a foundation for designing chalcogenide glasses with tailored optical functionalities.