Texture corrections for total scattering functions

TL;DR

This paper develops modified total scattering functions, including the Debye Scattering Equation, to account for preferred orientation effects in nanoparticle diffraction data, enhancing analysis accuracy for textured materials.

Contribution

It introduces new expressions for total scattering functions that incorporate texture effects, including higher-order spherical Bessel functions and selection rules, advancing crystallographic data analysis methods.

Findings

Derived modified Debye Scattering Equation for textured systems

Discussed symmetry and experimental geometry effects on scattering

Showed how texture influences both I(Q) and G(r) functions

Abstract

Many functional materials are today synthesised in form of nanoparticles displaying preferred orientation effects to some small or large extent. The analysis of diffraction data of such kind of systems is best performed in the framework of the total scattering approach that prescinds from translation symmetry assumptions. We therefore derived modified expressions for the most common total scattering functions, in particular the Debye Scattering Equation (DSE) that yields the texture-averaged differential cross section as a function of atomic coordinates and texture parameters. The modified DSE encodes higher-order even spherical Bessel functions which account for the texture effect. Selection rules arising from experimental geometries and symmetries are discussed. In addition the duality of the texture effect is introduced showing the effects of texture on both the I(Q) and G(r). The paper includes several definitions and appendices which are meant to be useful for those involved in the development of crystallographic computing.

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