First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric AgPbmSbTem+2 Alloys

被引：87

作者：

Barabash, S. V. ^{[1
]}

Ozolins, V. ^{[1
]}

Wolverton, C. ^{[2
]}

机构：

[1] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90095 USA

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.101.155704

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance Pb-Ag-Sb-Te thermoelectrics. The calculated bulk thermodynamics favors the formation of coherent precipitates of ordered Ag(m)Sb(n)Te(m+n) phases immiscible with rocksalt PbTe, such as AgSbTe(2). The solubility is high for Pb in AgSbTe(2) and low for (Ag,Sb) in PbTe (8% vs 0.6% at 850 K). The differences in the phonon spectra of PbTe and AgSbTe(2) suggest that these precipitates enhance the thermoelectric performance by lowering thermal conductivity.

引用

页数：4

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