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

2008/03/07 by S. V. Barabash, Vidvuds Ozoliņš, V. Ozolins +2 · 3 citations
Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Advanced Thermoelectric Materials and Devices #Thermal properties of materials #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.101.155704

submitted to PRL

arxiv created 2008/03/07 · openalex publication_date 2008/10/10 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

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 AgSbTe2. The solubility is high for Pb in AgSbTe2 and low for (Ag,Sb) in PbTe (8% vs 0.6% at 850 K). The differences in the phonon spectra of PbTe and AgSbTe2 suggest that these precipitates enhance the thermoelectric performance by lowering thermal conductivity.

Citations

• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

Cited by

• Nanostructured Thermoelectrics: The New Paradigm?
• Inverse design in search of materials with target functionalities
• Lattice dynamical origin of peak thermoelectric performance in AgPbmSbTe2+m observed by inelastic neutron scattering

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