Impact of vacancy-type defects on thermal conductivity of β-SiC: Molecular dynamics versus an analytical approach

G. D. Samolyuk, S. I. Golubov, Y. N. Osetsky, R. E. Stoller

    Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

    Abstract

    A molecular dynamics technique has been used to study the impact of single vacancies and small vacancy clusters/microvoids on thermal conductivity of β-SiC. It is found that single vacancies reduce thermal conductivity more significantly than do microvoids with the same total number of vacancies in the crystal. According to molecular dynamic result, the relative change of thermal resistivity linearly increases with vacancy concentration. This result is in contradiction with commonly used analytical approach prediction, where the dependence changes from linear at low concentrations to square root at higher values. The dependence on the volume fraction of microvoids switches from square root at small swelling values to nearly linear dependence at higher swelling. In the case of SiC, the molecular dynamic results obtained for vacancies and microvoids agree reasonably well with experimental values. The computational results are compared with the commonly used Debye-Callaway model. A possible way to modify the Debye-Callaway model is discussed.

    Original languageEnglish
    Title of host publicationEffects of Radiation on Nuclear Materials
    Subtitle of host publication25th Volume
    PublisherASTM International
    Pages248-268
    Number of pages21
    ISBN (Print)9780803175334
    DOIs
    StatePublished - 2013
    Event25th Symposium on the Effects of Radiation on Nuclear Materials - Anaheim, CA, United States
    Duration: Jun 15 2011Jun 17 2011

    Publication series

    NameASTM Special Technical Publication
    Volume1547 STP
    ISSN (Print)0066-0558

    Conference

    Conference25th Symposium on the Effects of Radiation on Nuclear Materials
    Country/TerritoryUnited States
    CityAnaheim, CA
    Period06/15/1106/17/11

    Keywords

    • Green-Kubo method
    • Molecular dynamics
    • Silicon carbide
    • Thermal conductivity

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