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首页> 外文期刊>Physical review >High-throughput computational screening of thermal conductivity, Debye temperature, and Grueneisen parameter using a quasiharmonic Debye model
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High-throughput computational screening of thermal conductivity, Debye temperature, and Grueneisen parameter using a quasiharmonic Debye model

机译:使用准谐波德拜模型对导热系数,德拜温度和Grueneisen参数进行高通量计算筛选

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摘要

The quasiharmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational materials science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the Debye temperature and the thermal conductivity of materials. We demonstrate that the AGL method, which is significantly cheaper computationally compared to the fully ab initio approach, can reliably predict the ordinal ranking of the thermal conductivity for several different classes of semiconductor materials. In particular, a high Pearson (i.e., linear) correlation is obtained between the experimental and AGL computed values of the lattice thermal conductivity for a set of 75 compounds including materials with cubic, hexagonal, rhombohedral, and tetragonal symmetry.
机译:在高通量计算材料科学的AFLOW和材料项目框架(自动Gibbs库,AGL)中已经实现了拟谐波Debye逼近,以便计算诸如Debye温度和材料的热导率之类的热性能。我们证明,与完全从头算的方法相比,AGL方法在计算上要便宜得多,它可以可靠地预测几种不同类型的半导体材料的导热系数的有序排列。尤其是,对于一组75种化合物的晶格热导率的实验值和AGL计算值之间,获得了很高的Pearson(即线性)相关性,这些化合物包括具有立方,六边形,菱面体和四方对称性的材料。

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  • 来源
    《Physical review》 |2014年第17期|174107.1-174107.14|共14页
  • 作者单位

    Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA;

    Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA;

    Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA,Department of Physics, NRCN, Israel;

    Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, USA;

    Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, California 94720, USA;

    Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA;

    Materials Science, Electrical Engineering, Physics, and Chemistry, Duke University, Durham, North Carolina 27708, USA;

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