中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Lattice dynamics and lattice thermal conductivity of thorium dicarbide

文献类型:期刊论文

作者Liao, ZM ; Huai, P ; Qiu, WJ ; Ke, XZ ; Zhang, WQ ; Zhu, ZY
刊名JOURNAL OF NUCLEAR MATERIALS
出版日期2014
卷号454期号:42007页码:142—148
关键词TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET CRYSTAL-STRUCTURES MONOCARBIDE THC 1ST-PRINCIPLES
ISSN号0022-3115
通讯作者huaiping@sinap.ac.cn ; xzke@phy.ecnu.edu.cn
英文摘要The elastic and thermodynamic properties of ThC2 with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C-2 dimer in ThC2 is similar to that of a free standing C-2 dimer. This indicates that the C-2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 was calculated by means of the Debye-Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively. (C) 2014 Elsevier B.V. All rights reserved.
收录类别SCI
语种英语
WOS记录号WOS:000344428900020
公开日期2015-03-13
源URL[http://ir.sinap.ac.cn/handle/331007/14216]  
专题上海应用物理研究所_中科院上海应用物理研究所2011-2017年
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Liao, ZM,Huai, P,Qiu, WJ,et al. Lattice dynamics and lattice thermal conductivity of thorium dicarbide[J]. JOURNAL OF NUCLEAR MATERIALS,2014,454(42007):142—148.
APA Liao, ZM,Huai, P,Qiu, WJ,Ke, XZ,Zhang, WQ,&Zhu, ZY.(2014).Lattice dynamics and lattice thermal conductivity of thorium dicarbide.JOURNAL OF NUCLEAR MATERIALS,454(42007),142—148.
MLA Liao, ZM,et al."Lattice dynamics and lattice thermal conductivity of thorium dicarbide".JOURNAL OF NUCLEAR MATERIALS 454.42007(2014):142—148.

入库方式: OAI收割

来源:上海应用物理研究所

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