Indexing neutron transmission spectra of rotating crystal

TL;DR

This paper presents a method for indexing neutron transmission spectra of rotating crystals to determine lattice parameters and orientations, enhancing automated analysis in neutron diffraction experiments.

Contribution

It introduces a novel approach to unambiguously determine reciprocal lattice vectors from spectra with inclined rotation axes, improving crystal analysis accuracy.

Findings

Inclined rotation axes yield unambiguous reciprocal lattice vectors.

The method enables automated crystal orientation and lattice parameter determination.

Applicable to arbitrary Laue symmetry.

Abstract

Neutron time-of-flight transmission spectra of mosaic crystals contain Bragg dips, i.e., minima at wavelengths corresponding to diffraction reflections. Positions of the dips are used for investigating crystal lattices. By rotating the sample around a fixed axis and recording spectrum at each rotation step, the intensity of the transmitted beam is obtained as a function of the rotation angle and wavelength. The questions addressed concern determination of lattices parameters and orientations of centrosymmetric crystals from such data. It is shown that if the axis of sample rotation is inclined to the beam direction, the reflection positions unambiguously determine reciprocal lattice vectors, which is not the case when the axis is perpendicular to the beam. Having a set of such vectors, one can compute crystal orientation or lattice parameters using existing indexing software. The considerations are applicable to arbitrary Laue symmetry. The work contributes to the automation of analysis of diffraction data obtained in the neutron imaging mode.