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Phonon anharmonicity in silicon from 100 to 1500 K

Kim, D. S. and Smith, H. L. and Niedziela, J. L. and Li, C. W. and Abernathy, D. L. and Fultz, B. (2015) Phonon anharmonicity in silicon from 100 to 1500 K. Physical Review B, 91 (1). Art. No. 014307. ISSN 1098-0121.

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Inelastic neutron scattering was performed on silicon powder to measure the phonon density of states (DOS) from 100 to 1500 K. The mean fractional energy shifts with temperature of the modes were ⟨Δɛ_i/ɛ_iΔT⟩=−0.07, giving a mean isobaric Grüneisen parameter of +6.95±0.67, which is significantly different from the isothermal parameter of +0.98. These large effects are beyond the predictions from quasiharmonic models using density functional theory or experimental data, demonstrating large effects from phonon anharmonicity. At 1500 K the anharmonicity contributes 0.15k_B/atom to the vibrational entropy, compared to 0.03k_B/atom from quasiharmonicity. Excellent agreement was found between the entropy from phonon DOS measurements and the reference NIST-JANAF thermodynamic entropy from calorimetric measurements.

Item Type:Article
Related URLs:
URLURL TypeDescription
Kim, D. S.0000-0002-5707-2609
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:© 2015 American Physical Society. Published 21 January 2015; received 29 August 2014; revised 10 December 2014. The authors thank F. H. Saadi 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 was supported by the DOE Office of Science, BES, under Contract No. DE-FG02-03ER46055.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
Issue or Number:1
Classification Code:PACS number(s): 83.85.−c, 63.20.Ry,,
Record Number:CaltechAUTHORS:20150303-083220958
Persistent URL:
Official Citation:Kim, D. S., Smith, H. L., Niedziela, J. L., Li, C. W., Abernathy, D. L., & Fultz, B. (2015). Phonon anharmonicity in silicon from 100 to 1500 K. Physical Review B, 91(1), 014307.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:55449
Deposited By: Jason Perez
Deposited On:04 Mar 2015 00:03
Last Modified:03 Oct 2019 08:05

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