Novel Phase Diagram Behavior and Materials Design in Heterostructural Semiconductor Alloys

Aaron M. Holder, Sebastian Siol, Paul F. Ndione, Haowei Peng, Ann M. Deml, Bethany E. Matthews, Laura T. Schelhas, Michael F. Toney, Roy G. Gordon, William Tumas, John D. Perkins, David S. Ginley, Brian P. Gorman, Janet Tate, Andriy Zakutayev, Stephan Lany

Research output: Contribution to journalArticlepeer-review

48 Scopus Citations


Structure and composition control the behavior of materials. Isostructural alloying is historically an extremely successful approach for tuning materials properties, but it is often limited by binodal and spinodal decomposition, which correspond to the thermodynamic solubility limit and the stability against composition fluctuations, respectively. We show that heterostructural alloys can exhibit a markedly increased range of metastable alloy compositions between the binodal and spinodal lines, thereby opening up a vast phase space for novel homogeneous single-phase alloys. We distinguish two types of heterostructural alloys, that is, those between commensurate and incommensurate phases. Because of the structural transition around the critical composition, the properties change in a highly nonlinear or even discontinuous fashion, providing a mechanism for materials design that does not exist in conventional isostructural alloys. The novel phase diagram behavior follows from standard alloy models using mixing enthalpies from first-principles calculations. Thin-film deposition demonstrates the viability of the synthesis of these metastable single-phase domains and validates the computationally predicted phase separation mechanism above the upper temperature bound of the nonequilibrium single-phase region.

Original languageAmerican English
Article numbere1700270
Number of pages7
JournalScience Advances
Issue number6
StatePublished - 2017

Bibliographical note

Publisher Copyright:
© 2017 The Authors, some rights reserved.

NREL Publication Number

  • NREL/JA-5K00-68325


  • alloy theory
  • computational materials science
  • materials design
  • metastable materials
  • non-equilibrium materials
  • phase diagrams
  • semiconductor alloys


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