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 journalArticle

26 Citations (Scopus)

Abstract

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 languageEnglish
Article numbere1700270
JournalScience Advances
Volume3
Issue number6
DOIs
Publication statusPublished - Jun 2017

ASJC Scopus subject areas

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    Holder, A. M., Siol, S., Ndione, P. F., Peng, H., Deml, A. M., Matthews, B. E., Schelhas, L. T., Toney, M. F., Gordon, R. G., Tumas, W., Perkins, J. D., Ginley, D. S., Gorman, B. P., Tate, J., Zakutayev, A., & Lany, S. (2017). Novel phase diagram behavior and materials design in heterostructural semiconductor alloys. Science Advances, 3(6), [e1700270]. https://doi.org/10.1126/sciadv.1700270