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Anharmonic lattice dynamics of Ag_2O studied by inelastic neutron scattering and first principles molecular dynamics simulations

Lan, Tian and Li, Chen W. and Niedziela, J. L. and Smith, Hillary L. and Abernathy, Douglas L. and Rossman, George R. and Fultz, Brent (2014) Anharmonic lattice dynamics of Ag_2O studied by inelastic neutron scattering and first principles molecular dynamics simulations. Physical Review B, 89 (5). Art. No. 054306. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:20140224-090219387

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Abstract

Inelastic neutron scattering measurements on silver oxide (Ag_2O) with the cuprite structure were Performed at temperatures from40 to 400 K, and Fourier transform far-infrared spectra were measured From 100 to 300K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag_2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag_2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://arxiv.org/abs/1402.3603arXivDiscussion Paper
http://dx.doi.org/10.1103/PhysRevB.89.054306DOIArticle
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.054306PublisherArticle
ORCID:
AuthorORCID
Li, Chen W.0000-0002-0758-5334
Niedziela, J. L.0000-0002-2990-923X
Abernathy, Douglas L.0000-0002-3533-003X
Rossman, George R.0000-0002-4571-6884
Fultz, Brent0000-0002-6364-8782
Alternate Title:Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first principles molecular dynamics simulations
Additional Information:© 2014 American Physical Society. Received 25 September 2013; published 24 February 2014. This work was supported by DOE BES under contract DE-FG02-03ER46055. The work benefited from software developed in the DANSE project under NSF award DMR-0520547. Research at Oak Ridge National Laboratory’s SNS was sponsored by the Scientific User Facilities Division, BES, DOE.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
NSFDMR-0520547
Classification Code:PACS: 78.70.Nx, 78.30.−j, 63.20.kg, 65.40.−b
Record Number:CaltechAUTHORS:20140224-090219387
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20140224-090219387
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:43940
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:01 Apr 2014 22:41
Last Modified:25 Mar 2019 21:53

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