Automating Analysis of Neutron Scattering Time-of-Flight Single Crystal Phonon Data

TL;DR

This paper presents Phonon Explorer, a software tool that automates the analysis of large neutron scattering datasets, significantly speeding up the extraction of phonon properties from time-of-flight measurements.

Contribution

The article introduces a novel software workflow that systematically analyzes neutron scattering data, improving efficiency and accuracy in phonon analysis compared to manual methods.

Findings

Reduces analysis time by over an order of magnitude.

Effectively identifies Brillouin zones with high phonon scattering.

Accurately separates closely spaced phonon peaks.

Abstract

This article introduces software called Phonon Explorer that implements a data mining workflow for large datasets of the neutron scattering function, S(Q, {\omega}), 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.