Importance of local force fields on lattice thermal conductivity reduction in PbTe1-xSex alloys

被引：40

作者：

Murakami, Takuru ^{[1
]}

Shiga, Takuma ^{[1
]}

Hori, Takuma ^{[1
]}

Esfarjani, Keivan ^{[2
]}

Shiomi, Junichiro ^{[1
,3
]}

机构：

[1] Univ Tokyo, Dept Mech Engn, Bunkyo Ku, Tokyo 1138656, Japan

[2] Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA

[3] Japan Sci & Technol Agcy, PRESTO, Kawaguchi, Saitama 3320012, Japan

来源：

EPL | 2013年 / 102卷 / 04期

基金：

日本科学技术振兴机构; 日本学术振兴会;

关键词：

LEAD-TELLURIDE; PBTE; THERMOELECTRICS; PERFORMANCE; SCATTERING; PHONONS;

D O I：

10.1209/0295-5075/102/46002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Lattice thermal conductivity of PbTe1-xSex alloyed crystals has been calculated by molecular-dynamics simulations with anharmonic interatomic force constants (a-IFCs) obtained from first principles. The a-IFCs of pure PbTe and PbSe were calculated by the real-space displacement method with care of the stability for molecular-dynamics simulations. An empirical mixing rule of a-IFCs has been developed to account for both mass and local force-field differences in alloys. The obtained alloy-fraction dependence of lattice thermal conductivity reduction agrees well with the experiments. The comparative study shows that the local force-field difference significantly impacts the lattice thermal conductivity. Copyright (c) EPLA, 2013

引用

页数：5

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