First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram

Hua, Xia; Hao, Shiqiang; Wolverton, Chris

doi:10.1103/physrevmaterials.2.095402

First-principles study of vibrational entropy effects on the PbTe-SrTe phase diagram

Journal Article · Mon Sep 17 00:00:00 UTC 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.2.095402· OSTI ID:1775292

Hua, Xia ^[1]; Hao, Shiqiang ^[2]; Wolverton, Chris ^[2]

Northwestern Univ., Evanston, IL (United States); Northwestern University
Northwestern Univ., Evanston, IL (United States)

We present first-principles calculations of the solid-state phase diagram of PbTe-SrTe that include both configurational and vibrational contributions to the free energy. These configurational and vibrational free energies were calculated using the cluster expansion (CE) approach and quasiharmonic phonon calculations, respectively. The coupled configurational and vibrational degrees of freedom were taken into account by including temperature-dependent CE interactions with the T = 0K values and temperature dependence of the interactions determined from total energies and phonon free energies, both calculated using density functional theory. This Hamiltonian was then employed in Monte Carlo simulations to obtain a quantitative prediction of the PbTe-SrTe phase diagram. The phase diagram consists of a miscibility gap with a maximum temperature of ~500 K, with the inclusion of the vibrational entropy resulting in a more than fourfold increase in the calculated solubility limits of SrTe in PbTe. Our results suggest that the equilibrium solubility of this system is likely much larger than previously thought and deserves further experimental investigation.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0014520

OSTI ID:: 1775292

Alternate ID(s):: OSTI ID: 1471150

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 9 Vol. 2; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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