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 |
| 推荐引用方式 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,&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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