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Journal Article

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

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Glensk,  Albert
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Laboratory for Multiscale Mechanics and Modeling (LAMMM) and Laboratory for Computational Science and Modelling (COSMO), Ecole Polytechnique Federale de Lausanne, Lausanne, 1015, Switzerland;

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Hickel,  Tilmann
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer,  Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Glensk, A., Grabowski, B., Hickel, T., Neugebauer, J., Neuhaus, J., Hradil, K., et al. (2019). Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters, 123(23): 235501. doi:10.1103/PhysRevLett.123.235501.


Cite as: https://hdl.handle.net/21.11116/0000-0006-8C79-5
Abstract
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.