2015年11月
Molecular dynamics calculations of heat conduction in actinide oxides under thermal gradient
PROGRESS IN NUCLEAR ENERGY
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- 巻
- 85
- 号
- 開始ページ
- 271
- 終了ページ
- 276
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.pnucene.2015.06.012
- 出版者・発行元
- PERGAMON-ELSEVIER SCIENCE LTD
Thermal conductivities of UO2, PuO2 and (U-0.8,Pu-0.(2))O-2 have been investigated by non-equilibrium molecular dynamics (NEMD) simulation between 300 K and 2000 K. The thermal conductivity was directly calculated by the temperature gradient on the system according to Fourier's law in NEMD simulation. The thermal conductivity obtained from the NEMD simulation decreases with a decrease of the supercell size, which means the phonon scattering occurs at the system boundaries in the microsystem. In addition, the present NEMD simulation, as well as previous EMD simulation studies, clearly shows that the Umklapp process causes the decrease of thermal conductivity at high temperatures. When comparison is made with literature data, the calculated results obtained from the relatively small supercell are in good agreement with the measured ones for the above actinide dioxides. (C) 2015 Elsevier Ltd. All rights reserved.
- リンク情報
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- DOI
- https://doi.org/10.1016/j.pnucene.2015.06.012
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000363349100023&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84934757810&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0002-1080-4155
- ID情報
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- DOI : 10.1016/j.pnucene.2015.06.012
- ISSN : 0149-1970
- ORCIDのPut Code : 38952588
- SCOPUS ID : 84934757810
- Web of Science ID : WOS:000363349100023