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Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of Cubic ScF_3

Li, Chen W. and Tang, Xiaoli and Muñoz, J. A. and Keith, J. B. and Tracy, S. J. and Abernathy, D. L. and Fultz, B. (2011) Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of Cubic ScF_3. Physical Review Letters, 107 (19). p. 195504. ISSN 0031-9007.

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Cubic scandium trifluoride (ScF_3) has a large negative thermal expansion over a wide range of temperatures. Inelastic neutron scattering experiments were performed to study the temperature dependence of the lattice dynamics of ScF3 from 7 to 750 K. The measured phonon densities of states show a large anharmonic contribution with a thermal stiffening of modes around 25 meV. Phonon calculations with first-principles methods identified the individual modes in the densities of states, and frozen phonon calculations showed that some of the modes with motions of F atoms transverse to their bond direction behave as quantum quartic oscillators. The quartic potential originates from harmonic interatomic forces in the DO_9 structure of ScF_3, and accounts for phonon stiffening with the temperature and a significant part of the negative thermal expansion.

Item Type:Article
Related URLs:
URLURL TypeDescription
Li, Chen W.0000-0002-0758-5334
Abernathy, D. L.0000-0002-3533-003X
Fultz, B.0000-0002-6364-8782
Additional Information:© 2011 American Physical Society. Received 16 March 2011; published 4 November 2011. The authors thank A. P. Wilkinson for important discussions. This work was supported by DOE BES under Contract No. DE-FG02-03ER46055. The work benefited from software developed in the DANSE project under NSF Grant No. DMR-0520547. Research at Oak Ridge National Laboratory’s SNS was sponsored by the Scientific User Facilities Division, BES, DOE.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
Issue or Number:19
Classification Code:PACS: 63.20.Ry, 63.20.D-, 65.40.De, 78.70.Nx
Record Number:CaltechAUTHORS:20111212-121400317
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:28424
Deposited By: Jason Perez
Deposited On:22 Dec 2011 21:12
Last Modified:03 Oct 2019 03:32

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