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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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