Phonon spectrum, thermal expansion and heat capacity of UO2 from first-principles

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dc.contributor.author Yun, Younsuk
dc.contributor.author Legut, Dominik
dc.contributor.author Oppeneer, Peter M.
dc.date.accessioned 2012-08-01T06:37:52Z
dc.date.available 2012-08-01T06:37:52Z
dc.date.issued 2012
dc.identifier.citation Journal of nuclear materials. 2012, vol. 426, issues 1-3, p. 109-114. cs
dc.identifier.issn 0022-3115
dc.identifier.uri http://hdl.handle.net/10084/94942
dc.description.abstract We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasiharmonic approximation, is used to calculate the phonon frequencies within a density functional framework for the electronic structure. The phonon dispersions calculated at the theoretical equilibrium volume agree well with experimental dispersions. The computed phonon density of states (DOSs) compare reasonably well with measured data, as do also the calculated frequencies of the Raman and infrared active modes including the LO/TO splitting. To study the pressure dependence of the phonon frequencies we calculate phonon dispersions for several lattice constants. Our computed phonon spectra demonstrate the opening of a gap between the optical and acoustic modes induced by pressure. Taking into account the phonon contribution to the total free energy of UO2 its thermal expansion coefficient and heat capacity have been computed from first-principles. Both quantities are in good agreement with available experimental data for temperatures up to about 500 K. cs
dc.format.extent 918161 bytes cs
dc.format.mimetype application/pdf cs
dc.language.iso en cs
dc.publisher Elsevier cs
dc.relation.ispartofseries Journal of nuclear materials cs
dc.relation.uri http://dx.doi.org/10.1016/j.jnucmat.2012.03.017 cs
dc.title Phonon spectrum, thermal expansion and heat capacity of UO2 from first-principles cs
dc.type article cs
dc.identifier.location Není ve fondu ÚK cs
dc.identifier.doi 10.1016/j.jnucmat.2012.03.017
dc.rights.access openAccess
dc.type.version submittedVersion
dc.type.status Peer-reviewed cs
dc.description.source Web of Science cs
dc.description.volume 426 cs
dc.description.issue 1-3 cs
dc.description.lastpage 114 cs
dc.description.firstpage 109 cs
dc.identifier.wos 000305719200015

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