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Pure phonon anharmonicity and the anomalous thermal expansion of silicon

Kim, D. S. and Hellman, O. and Herriman, J. and Smith, H. L. and Lin, J. Y. Y. and Shulumba, N. and Niedziela, J. L. and Li, C. W. and Abernathy, D. L. and Fultz, B. (2016) Pure phonon anharmonicity and the anomalous thermal expansion of silicon. . (Submitted)

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Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Harmonic phonons adapted to the specific volume at temperature, quasiharmonic approximation, has become accepted for simulating the thermal expansion, but has given ambiguous interpretations for microscopic mechanisms. To test the atomistic mechanisms, we performed inelastic neutron scattering experiments on a single crystal of silicon to measure the changes in lattice dynamics from 100 to 1500 K. Our state-of-the-art ab initio calculations, which fully account for phonon anharmonicity, reproduced the measured shifts of individual phonons with temperature, whereas the quasiharmonic approximation typically gave results of the wrong sign. Surprisingly, the accepted quasiharmonic model was found to predict the thermal expansion owing to a fortuitous cancellation of contributions from individual phonons.

Item Type:Report or Paper (Discussion Paper)
Related URLs:
URLURL TypeDescription paper
Kim, D. S.0000-0002-5707-2609
Hellman, O.0000-0002-3453-2975
Lin, J. Y. Y.0000-0001-9233-0100
Shulumba, N.0000-0002-2374-7487
Niedziela, J. L.0000-0002-2990-923X
Li, C. W.0000-0002-0758-5334
Abernathy, D. L.0000-0002-3533-003X
Fultz, B.0000-0002-6364-8782
Additional Information:Dated: October 28, 2016. The authors thank F.H. Saadi, A. Swaminathan, I. Papusha, and Y. Ding for assisting in sample preparation and discussions. Research at Oak Ridge National Laboratory's SNS was sponsored by the Scientific User Facilities Division, BES, DOE. This work used resources from NERSC, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Support from the Swedish Research Council (VR) program 637-2013-7296 is also gratefully acknowledged. Supercomputer resources were provided by the Swedish National Infrastructure for Computing (SNIC). This work was supported by the DOE Office of Science, BES, under contract DEFG02-03ER46055.
Funding AgencyGrant Number
Natural Sciences and Engineering Research Council of Canada (NSERC)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Swedish Research Council637-2013-7296
Department of Energy (DOE)DE-FG02-03ER46055
Record Number:CaltechAUTHORS:20161212-143546481
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72731
Deposited By: Ruth Sustaita
Deposited On:13 Dec 2016 17:23
Last Modified:03 Oct 2019 16:20

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