title: 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. While our results agree with the available experimental data, our consolute temperatures substantially improve with respect to previous computational modeling. The computed phase diagrams corroborate that in ad hoc synthesis conditions the formation of nanostructure may occur justifying the low thermal conductivities in these alloys. The presented approach, making a rational use of online quantum repositories, can be extended to study thermodynamical and kinetic properties of materials of technological interest.
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA and Center for Materials Genomics, Duke University, Durham, NC 27708, USA.
authors.forename: Demet
authors.initials: D
authors.lastname: Usanmaz
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA and Center for Materials Genomics, Duke University, Durham, NC 27708, USA.
authors.forename: Pinku
authors.initials: P
authors.lastname: Nath
authors.affiliation: Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA and Center for Materials Genomics, Duke University, Durham, NC 27708, USA.
authors.forename: Jose J
authors.initials: JJ
authors.lastname: Plata
authors.affiliation: Center for Materials Genomics, Duke University, Durham, NC 27708, USA and Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA.
authors.forename: Gus L W
authors.initials: GL
authors.lastname: Hart
authors.affiliation: Center for Materials Genomics, Duke University, Durham, NC 27708, USA and Center for Nanophysics and Advanced Materials, University of Maryland, College Park, Maryland 20742, USA and Department of Materials Science and Engineering, University of Maryland, College Park, Maryland 20742, USA.
authors.forename: Ichiro
authors.initials: I
authors.lastname: Takeuchi
authors.affiliation: Center for Materials Genomics, Duke University, Durham, NC 27708, USA and Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA.
authors.forename: Marco Buongiorno
authors.initials: MB
authors.lastname: Nardelli
authors.affiliation: Center for Materials Genomics, Duke University, Durham, NC 27708, USA and Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI 48858, USA.
authors.forename: Marco
authors.initials: M
authors.lastname: Fornari
authors.affiliation: Center for Materials Genomics, Duke University, Durham, NC 27708, USA and Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham NC, 27708 USA. stefano@duke.edu.
authors.forename: Stefano
authors.initials: S
authors.lastname: Curtarolo