Automating analysis of neutron scattering time-of-flight single crystal phonon data

Abstract

This article introduces software called Phonon Explorer that implements a data mining workflow for large datasets of the neutron scattering function, S(Q, ω), measured on time-of-flight neutron spectrometers. This systematic approach takes advantage of all useful data contained in the dataset. It includes finding Brillouin zones where specific phonons have the highest scattering intensity, background subtraction, combining statistics in multiple Brillouin zones, and separating closely spaced phonon peaks. Using the software reduces the time needed to determine phonon dispersions, linewidths, and eigenvectors by more than an order of magnitude.