First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c5cp06891f
Entities
People
- Demet Usanmaz
- Gus L. W. Hart
- Ichiro Takeuchi
- Jose J. Plata
- Marco Buongiorno Nardelli
- Marco Fornari
- Pinku Nath
- Stefano Curtarolo
Organizations
- Duke University
- Office of Naval Research
- United States Army