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Meeting 2025 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Thermodynamics of Amorphization in Heterostructural AlN-Based Alloys
Author(s) Neha Yadav, Cheng-Wei Lee, Prashun Gorai
On-Site Speaker (Planned) Neha Yadav
Abstract Scope AlN-based alloys are widely used for optoelectronics and electromechanics. Heterostructural AlN-based alloys are interesting because they exhibit unique mixing thermodynamics as well as electromechanical and optical properties. While thermodynamic modeling of crystalline heterostructural alloys consider composition-dependent phase transitions, synthesized thin films are sometimes amorphous. Predictive models that account for amorphization are currently missing. Here, we develop a computational framework to predict alloy mixing thermodynamics by accounting for amorphization. This approach uses ab initio molecular dynamics (AIMD) melt-quench method to model amorphous alloys. We calculate radial distribution functions and local structural coordinations to confirm the amorphous nature of the AIMD structures. We demonstrate our approach for a family of heterostructural (Al,RE)N alloys (RE = Sc, Pr, Gd, Tb). We also consider the isostructural (Al,Ga)N alloy for benchmarking. The predictions are validated with complementary thin-film synthesis. We derive materials design rules that relate fundamental elemental properties to the propensity for amorphization.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Phase Transformations, Modeling and Simulation

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