Lattice dynamics and lattice thermal conductivity of thorium dicarbide

被引：11

作者：

Liao, Zongmeng ^{[1
,2
]}

Huai, Ping ^{[3
]}

Qiu, Wujie ^{[1
,2
,4
]}

Ke, Xuezhi ^{[1
,2
]}

Zhang, Wenqing ^{[4
]}

Zhu, Zhiyuan ^{[3
]}

机构：

[1] E China Normal Univ, Inst Theoret Phys, Shanghai 200241, Peoples R China

[2] E China Normal Univ, Dept Phys, Shanghai 200241, Peoples R China

[3] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China

[4] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2014年 / 454卷 / 1-3期

关键词：

TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURES; 1ST-PRINCIPLES; MONOCARBIDE;

D O I：

10.1016/j.jnucmat.2014.07.060

中图分类号：

T [工业技术];

学科分类号：

08 ;

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.

引用

页码：142 / 148

页数：7

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