Lattice thermal conductivity evaluated using elastic properties
Lattice thermal conductivity evaluated using elastic properties
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使用弹性特性评估晶格导热系数
DOI：
10.1103/physrevb.95.155206
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发表时间：
2017-04-24
影响因子：
3.7
通讯作者：
Zhang, Yongsheng
中科院分区：
文献类型：
--
作者：
Jia, Tiantian;Chen, Gang;Zhang, Yongsheng
晶格热导率是决定热电材料能量转换效率的重要热电参数之一。然而，晶格热导率的计算需要耗时的第一原理(准)声子计算，这限制了通过高通量计算寻找高性能热电材料。在这里，我们建立了一种方法来确定德拜温度Theta，Gruneisen参数伽马，和晶格热导率Kappa使用计算可行的弹性性质(体积和剪切模数)。对于三种不同原型的39个化合物(立方各向同性岩盐、闪锌矿和非立方各向异性纤锌矿)，理论计算的Theta、Gamma和Kappa与用(准)谐和声子计算或实验测量得到的结果符合得很好。结果表明，该方法是预测非谐性和晶格导热系数的有效工具。
Lattice thermal conductivity is one of the most important thermoelectric parameters in determining the energy conversion efficiency of thermoelectric materials. However, the lattice thermal conductivity evaluation requires time-consuming first-principles (quasi) phonon calculations, which limits seeking high-performance thermoelectric materials through high-throughput computations. Here, we establish a methodology to determine the Debye temperature Theta, Gruneisen parameter gamma, and lattice thermal conductivity kappa using computationally feasible elastic properties (the bulk and shear moduli). For 39 compounds with three different prototypes (the cubic isotropic rocksalt and zinc blende, and the noncubic anisotropic wurtzite), the theoretically calculated Theta, gamma, and kappa are in reasonable agreement with those determined using (quasi) harmonic phonon calculations or experimental measurements. Our results show that themethodology is an efficient tool to predict the anharmonicity and the lattice thermal conductivity.