First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides

High-throughput ab initio calculations, cluster expansion techniques, and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our results agree...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-02, Vol.18 (6), p.55-511
Hauptverfasser:	Usanmaz, Demet, Nath, Pinku, Plata, Jose J, Hart, Gus L. W, Takeuchi, Ichiro, Nardelli, Marco Buongiorno, Fornari, Marco, Curtarolo, Stefano
Format:	Artikel
Sprache:	eng
Schlagworte:	Alloys Chalcogenides Clusters Computation Mathematical models Phase diagrams Repositories Thermal conductivity
Online-Zugang:	Volltext
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