CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Lattice dynamics and lattice thermal conductivity of thorium dicarbide
Liao, ZM; Huai, P; Qiu, WJ; Ke, XZ; Zhang, WQ; Zhu, ZY; huaiping@sinap.ac.cn; xzke@phy.ecnu.edu.cn
2014
Source PublicationJOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
Volume454Issue:42007Pages:142—148
AbstractThe 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.
KeywordTotal-energy Calculations Wave Basis-set Crystal-structures Monocarbide Thc 1st-principles
Indexed BySCI
Language英语
WOS IDWOS:000344428900020
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14216
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorhuaiping@sinap.ac.cn; xzke@phy.ecnu.edu.cn
Recommended Citation
GB/T 7714
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.,...&xzke@phy.ecnu.edu.cn.(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.
Files in This Item: Download All
File Name/Size DocType Version Access License
Lattice dynamics and(1502KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liao, ZM]'s Articles
[Huai, P]'s Articles
[Qiu, WJ]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liao, ZM]'s Articles
[Huai, P]'s Articles
[Qiu, WJ]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liao, ZM]'s Articles
[Huai, P]'s Articles
[Qiu, WJ]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Lattice dynamics and lattice thermal conductivity of thorium dicarbide.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.