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Using EXAFS data to improve atomistic structural models of glasses.

Daniel T Bowron1

  • 1Science and Technology Facilities Council, ISIS Neutron and Muon Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX, UK.

Journal of Synchrotron Radiation
|July 7, 2018
PubMed
Summary
This summary is machine-generated.

Combining X-ray diffraction and EXAFS spectroscopy data using empirical potential structure refinement offers a powerful method for characterizing multi-component glasses. This approach provides a coherent structural model for disordered materials.

Keywords:
EXAFSX-ray diffractionempirical potential structure refinement (EPSR)glass structure

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Solid-State Chemistry

Background:

  • Quantitative atomic structure characterization of multi-component glasses presents a significant scientific challenge.
  • No single experimental technique can fully resolve all structural aspects of disordered systems.
  • Combining multiple experimental probes is a practical approach, but requires a coherent data analysis framework.

Purpose of the Study:

  • To demonstrate a methodology for combining X-ray diffraction and extended X-ray absorption fine-structure (EXAFS) spectroscopy data for multi-component glasses.
  • To develop a data-consistent structural model for disordered materials.
  • To illustrate the application using a terbium metaphosphate glass example.

Main Methods:

  • Empirical potential structure refinement (EPSR) methodology.
  • Monte Carlo simulation guided by pairwise perturbation potentials.
  • Integration of X-ray diffraction and EXAFS spectroscopy data.

Main Results:

  • Successful application of EPSR to a terbium metaphosphate glass.
  • Demonstration of a coherent data analysis framework for diverse experimental insights.
  • Highlighting the critical contribution of EXAFS data to bulk structural models.

Conclusions:

  • The EPSR approach provides a robust method for quantitative atomic structure determination in multi-component glasses.
  • Incorporating EXAFS data is crucial for accurately modeling local structural order in glasses formed via melt-quench processes.
  • This methodology enables the creation of a single, data-consistent structural model from multiple experimental probes.