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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Thermodynamic models for the epitaxial growth of oxide solid solutions

Author(s)

Chris Bartel

On-Site Speaker (Planned)

Chris Bartel

Abstract Scope

Partial cation substitution is a powerful tool to tune the chemical and physical properties of metal oxides. However, many desirable mixed metal oxides are limited by poor solubility at moderate temperatures. In this work, we demonstrate that epitaxial strain can have a profound influence on the miscibility of rutile metal oxides. Using first-principles thermodynamic models, we compute strain-dependent alloy phase diagrams to guide the deposition of Sn_1-xTi_xO₂ and Sn_1-xGe_xO₂ thin films by hybrid molecular beam epitaxy. Extensive characterization of the deposited films using X-ray diffraction, X-ray spectroscopy, and scanning transmission electron microscopy reveals single-phase solid solutions at temperatures more than 1000 K lower than can be achieved in bulk. Our computational models provide insight into the origin of the enhanced solubility as well as limitations that inhibit access to the full range of compositions predicted to be thermodynamically stable.

Proceedings Inclusion?

Planned:

Keywords

Thin Films and Interfaces, Computational Materials Science & Engineering, Phase Transformations

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