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Single crystal to polycrystal neutron transmission simulation.

L L Dessieux1, A D Stoica2, P R Bingham2

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Summary

This study presents routines to calculate neutron total cross section attenuation in crystalline solids. The semi-empirical model accounts for crystal structure, neutron energy, temperature, and orientation, including parasitic Bragg scattering effects.

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Area of Science:

  • Neutron scattering
  • Solid-state physics
  • Materials science

Background:

  • Accurate calculation of neutron total cross section is crucial for understanding neutron attenuation in crystalline materials.
  • Existing models may not fully capture the complexities of neutron-matter interactions in crystalline solids, especially concerning scattering phenomena.

Purpose of the Study:

  • To develop and present a collection of routines for calculating the total cross section of crystalline solids.
  • To provide a semi-empirical method that incorporates crystal structure, neutron energy, temperature, and orientation.
  • To include the effects of parasitic Bragg scattering and simulate non-uniformities like texture and strain.

Main Methods:

  • Semi-empirical calculation of total cross section as a function of crystal structure, neutron energy, temperature, and crystal orientation.
  • Incorporation of parasitic Bragg scattering using crystal mosaic spread and orientation relative to the neutron beam.
  • Routines for calculating total cross sections for user-defined powder or pseudo-powder distributions, enabling simulation of texture and strain.

Main Results:

  • The developed routines enable semi-empirical calculation of neutron total cross section.
  • The model successfully incorporates parasitic Bragg scattering and simulates non-uniformities.
  • Neutron transmission spectra simulations for single crystal and polycrystal samples in the thermal energy range (2 meV-100 meV) are presented and compared to measurements.

Conclusions:

  • The presented routines offer a versatile tool for calculating neutron total cross section in crystalline solids.
  • The semi-empirical approach provides a good approximation, especially when considering parasitic Bragg scattering and material non-uniformities.
  • The simulations demonstrate the capability of the routines to reproduce experimental observations for various sample types.