Ultrafast calculation of diffuse scattering from atomistic models

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Abstract

Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering instruments can rapidly measure large volumes of diffuse-scattering data. Unfortunately, current algorithms for atomistic diffuse-scattering calculations are too slow to model large data sets completely, because the fast Fourier transform (FFT) algorithm has long been considered unsuitable for such calculations [Butler & Welberry (1992). J. Appl. Cryst.25, 391–399]. Here, a new approach is presented for ultrafast calculation of atomistic diffuse-scattering patterns. It is shown that the FFT can actually be used to perform such calculations rapidly, and that a fast method based on sampling theory can be used to reduce high-frequency noise in the calculations. These algorithms are benchmarked using realistic examples of compositional, magnetic and displacive disorder. They accelerate the calculations by a factor of at least 102, making refinement of atomistic models to large diffuse-scattering volumes practical.

Original languageEnglish
Pages (from-to)14-24
Number of pages11
JournalActa Crystallographica Section A: Foundations and Advances
Volume75
Issue number1
DOIs
StatePublished - Jan 2019
Externally publishedYes

Funding

Funding for this research was provided by: Churchill College, University of Cambridge.

Keywords

  • Diffuse scattering
  • Disorder
  • Monte Carlo simulation

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