Parameterized absorptive electron scattering factors

In electron diffraction, thermal atomic motion produces incoherent scattering over a relatively wide angular range, which appears as a diffuse background that is usually subtracted from measurements of Bragg spot intensities in structure solution methods. The transfer of electron flux from Bragg spots to diffuse scatter is modelled using complex scattering factors f + if ′ in the Bloch wave methodology. In a two-beam Einstein model the imaginary `absorptive' scattering factor f ′ can be obtained by the evaluation of an integral containing f over all possible scattering angles. While more sophisticated models of diffuse scatter are widely used in the electron microscopy community, it is argued in this paper that this simple model is appropriate for current structure solution and refinement methods. The two-beam model is a straightforward numerical calculation, but even this simplistic approach can become time consuming for simulations of materials with large numbers of atoms in the unit cell and/or many incident beam orientations. Here, a parameterized form of f ′ is provided for 103 elements as neutral, spherical atoms that reduces calculation time considerably.

Source: Acta Crystallographica Section A - January 25, 2024 Category: Chemistry Authors: Thomas, M. Cleverley, A. Beanland, R. Tags: electron diffraction absorption 3D-ED three-dimensional electron diffraction thermal diffuse scattering research papers Source Type: research