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Updated: Feb 13, 2026
Optimization of Crystal Growth for Neutron Macromolecular Crystallography
Published on: March 13, 2021
Single crystal to polycrystal neutron transmission simulation
L L Dessieux1, A D Stoica2, P R Bingham2
1Physics Department, University of Tennessee, Knoxville, Tennessee TN 37996-1200, USA.
Abstract:
A collection of routines for calculation of the total cross section that determines the attenuation of neutrons by crystalline solids is presented. The total cross section is calculated semi-empirically as a function of crystal structure, neutron energy, temperature, and crystal orientation. The semi-empirical formula includes the contribution of parasitic Bragg scattering to the total cross section using both the crystal's mosaic spread value and its orientation with respect to the neutron beam direction as parameters. These routines allow users to enter a distribution of crystal orientations for calculation of total cross sections of user defined powder or pseudo powder distributions, which enables simulation of non-uniformities such as texture and strain. The spectra for neutron transmission simulations in the neutron thermal energy range (2 meV-100 meV) are presented for single crystal and polycrystal samples and compared to measurements.
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