Thermal conductivity of rare earth zirconate pyrochlore from first principles
Thermal conductivity of rare earth zirconate pyrochlore from first principles
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从第一原理研究稀土锆酸盐烧绿石的导热性
DOI：
10.1016/j.scriptamat.2013.01.010
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发表时间：
2013-05-01
影响因子：
6
通讯作者：
Pan, Wei
中科院分区：
文献类型：
--
作者：
Feng, Jing;Xiao, Bing;Pan, Wei
采用准谐近似和第一性原理计算相结合的方法研究了稀土锆酸盐的导热系数。导热系数的估算采用Slack模型。在高温下，理论与实验符合得很好。基于Clarke模型讨论了Ln(2)Zr(2)O(7)烧绿石最小导热系数的各向异性。在三维空间中绘制了导热系数图，并给出了(001)和(110)晶面的投影。(C)2013 Acta Materialia Inc.由Elsevier Ltd.出版。保留所有权利。
The quasi-harmonic approximation combined with first-principles calculations are employed to study the thermal conductivities of rare earth zirconate. The thermal conductivities are estimated using Slack's model. Good agreement between theory and experiments is observed at high temperature. The anisotropy of minimum thermal conductivity of Ln(2)Zr(2)O(7) pyrochlore is discussed based on Clarke's model. The thermal conductivities are plotted in three-dimensional space and the projections at (001) and (110) crystal planes are also illustrated. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.