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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Engineering Ferroelectricity Through Phenomenological Thermodynamics of Wurtzite Mg_xZn_1-xO Thin Film: a CALPHAD and First-Principles Informed Approach

Author(s)

Kyaw Hla Saing Chak, Yijia Gu, Bipin Bhattarai, Andrew Meng

On-Site Speaker (Planned)

Kyaw Hla Saing Chak

Abstract Scope

Ferroelectric wurtzite Mg_xZn_1-xO is a promising material due to its scalability and compatibility with semiconductor platforms. We present a multiscale modeling framework combining CALPHAD, first-principles calculations, and Landau–Devonshire theory to investigate its phase stability and ferroelectric behavior. CALPHAD reveals limited Mg solubility in the wurtzite phase and defines critical phase boundaries relevant for thin-film processing. Density Functional Theory provides composition-dependent structural, elastic, and ferroelectric properties, enabling parameterization of a sixth-order Landau-Devonshire model for Mg_xZn_1-xO. This phenomenological model captures the effects of composition and epitaxial strain on polarization, dielectric response, and piezoelectricity in both single crystals and thin films at room temperature. Our findings highlight that both chemical tuning and epitaxial strain are critical to realizing ferroelectricity in Mg_xZn_1-xO. The predicted thin-film properties match experimental trends and fall within observed ranges. This integrated approach enables predictive design of scalable, strain-tunable wurtzite ferroelectrics for next-generation devices.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering,

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