Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio

We obtain phonon lifetimes in aluminium by inelastic neutron scattering experiments, by ab initio molecular dynamics, and by perturbation theory. At elevated temperatures significant discrepancies are found between experiment and perturbation theory, which disappear when using molecular dynamics due...

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Bibliographic Details
Published in:Physical review letters 2019-12, Vol.123 (23), p.235501-235501, Article 235501
Main Authors: Glensk, Albert, Grabowski, Blazej, Hickel, Tilmann, Neugebauer, Jörg, Neuhaus, Jürgen, Hradil, Klaudia, Petry, Winfried, Leitner, Michael
Format: Article
Language:English
Subjects:
Aluminum
Anharmonicity
Brillouin zones
High temperature
Inelastic scattering
Molecular dynamics
Neutron scattering
Neutrons
Perturbation theory
Phonons
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Summary:We obtain phonon lifetimes in aluminium by inelastic neutron scattering experiments, by ab initio molecular dynamics, and by perturbation theory. At elevated temperatures significant discrepancies are found between experiment and perturbation theory, which disappear when using molecular dynamics due to the inclusion of full anharmonicity and the correct treatment of the multiphonon background. We show that multiple-site interactions are small and that local pairwise anharmonicity dominates phonon-phonon interactions, which permits an efficient computation of phonon lifetimes.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.123.235501