Effect of carbon vacancies and oxygen impurities on the dynamical and thermal properties of uranium monocarbide
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F21%3A10425288" target="_blank" >RIV/00216208:11320/21:10425288 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27640/21:10246146 RIV/61989100:27740/21:10246146
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3aDMlnM8Fu" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3aDMlnM8Fu</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jnucmat.2020.152547" target="_blank" >10.1016/j.jnucmat.2020.152547</a>
Alternative languages
Result language
angličtina
Original language name
Effect of carbon vacancies and oxygen impurities on the dynamical and thermal properties of uranium monocarbide
Original language description
An influence of carbon vacancies and substitutional oxygen impurities on the phonon dynamics and thermal properties of uranium monocarbide is investigated within the density functional theory incorporating strong local Coulomb and spin-orbit interactions. Anharmonicity of lattice vibrations is taken into account via the quasi-harmonic theory. Results obtained for the modeled UC1-x and UC1-xOx compositions with x = 3% show that the changes in atomic displacements and force constants induced by mono-vacancies and substitutional oxygen impurities in the carbon sublattice of UC remain restricted to the immediate neighborhood of the incorporated defects. The most sensitive to point defects in the carbon sublattice of UC are the optical phonon branches, while the phonon densities of states and the phonon-dependent thermodynamical properties remain affected to a lesser extent. The X-ray powder diffraction experiments have been performed to examine the temperature evolution of the lattice parameter of highly stoichiometric UC between 20 and 310 K. The present experimental studies supplement existing literature data by extending description of the uranium monocarbide structure below room temperature. They also support and validate our theoretical predictions about behavior of the investigated system at low temperatures. (C) 2020 Elsevier B.V. All rights reserved.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/EF16_013%2F0001791" target="_blank" >EF16_013/0001791: IT4Innovations national supercomputing center - path to exascale</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Nuclear Materials
ISSN
0022-3115
e-ISSN
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Volume of the periodical
545
Issue of the periodical within the volume
březen
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
152547
UT code for WoS article
000608779900003
EID of the result in the Scopus database
2-s2.0-85095842866