First-principles theory of competing order types, phase separation, and phonon spectra in thermoelectric AgPbmSbTem+2 alloys

S. V. Barabash, V. Ozolins, Christopher M Wolverton

Research output: Contribution to journalArticlepeer-review

66 Scopus citations

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 AgmSbnTem+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.

Original languageEnglish (US)
Article number155704
JournalPhysical Review Letters
Volume101
Issue number15
DOIs
StatePublished - Oct 10 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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