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ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
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Fundamental Parameters Line Profile Fitting in Laboratory Diffractometers.

R W Cheary1, A A Coelho2, J P Cline3

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Summary
This summary is machine-generated.

Fundamental parameters profile fitting (FPPF) models physical parameters to generate line profiles for diffractometers. This adaptable method achieves good fits across the 2θ range using known instrument properties.

Keywords:
fundamental parametersmicrostructure analysisparafocusing opticsprofile convolutionprofile fittingx-ray powder diffraction

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Area of Science:

  • Crystallography
  • Materials Science
  • Analytical Chemistry

Background:

  • The fundamental parameters approach (FPPF) utilizes physically based models for line profile shape generation.
  • FPPF has been successfully applied to both parallel and divergent beam diffractometry data.

Purpose of the Study:

  • To detail the parameters refined in FPPF for different diffractometer configurations.
  • To highlight the adaptability and effectiveness of FPPF across various laboratory setups.

Main Methods:

  • Refining diffractometer-specific parameters such as slit apertures, source dimensions, and sample properties.
  • Incorporating components like monochromators and flat analyzer crystals into the FPPF model.
  • Utilizing known instrument characteristics (slit sizes, radius, emission profile) for fitting.

Main Results:

  • Identified key refined parameters for divergent beam systems (e.g., divergence slit aperture, receiving slit width, Soller slit apertures).
  • Defined principal parameters for parallel beam systems (e.g., equatorial analyzer/Soller slits, axial Soller slits).
  • Demonstrated successful data fitting across the entire 2θ range without the need for refinement, relying on known diffractometer properties.

Conclusions:

  • FPPF offers significant adaptability to any laboratory diffractometer.
  • Accurate line profile fitting can be achieved using FPPF with known instrument parameters.
  • The method provides reliable results without extensive parameter refinement.