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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F12%3A86085149" target="_blank" >RIV/61989100:27740/12:86085149 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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 withina 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 hav

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: IT4Innovations Centre of Excellence</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Nuclear Materials

ISSN

0022-3115

e-ISSN

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Volume of the periodical

426

Issue of the periodical within the volume

19 March 2012

Country of publishing house

GB - UNITED KINGDOM

Number of pages

6

Pages from-to

109-114

UT code for WoS article

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EID of the result in the Scopus database

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