Phonons from powder diffraction: a quantitative model-independent evaluation.
We describe a model-independent approach for the extraction of detailed lattice dynamics information from neutron powder diffraction data, based on a statistical analysis of atomistic configurations generated using reverse Monte Carlo structural refinement. Phonon dispersion curves for MgO extracted in this way are shown to reproduce many of the important features found in those determined independently using neutron triple-axis spectroscopy. By means of molecular dynamics simulations, we quantify the extent to which the diffraction data are sensitive to lattice dynamics in this system.
Department of Earth Sciences, Cambridge University, Downing Street, Cambridge CB2 3EQ, United Kingdom.
Andrew L
AL
Goodwin
Matthew G
MG
Tucker
Martin T
MT
Dove
David A
DA
Keen