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Meeting MS&T25: Materials Science & Technology
Symposium Ceramic Materials for Nuclear Energy System
Presentation Title Point Defect Energetics in AlGaN Alloys by Machine Learning Force Field
Author(s) Farshid Reza, Beihan Chen, Miaomiao Jin
On-Site Speaker (Planned) Farshid Reza
Abstract Scope AlGaN alloys are critically important for high-electron-mobility transistor (HEMT) devices, yet their defect behavior remains insufficiently studied. Understanding defect interactions and their properties, particularly under radiation environments, is essential for predicting how they would affect device performance. To address this, we investigate defect formation and migration energetics in AlGaN using a machine learning-based interatomic potential. This model accurately reproduces fundamental properties of GaN and AlN and predicts defect formation energies for Frenkel pairs and Schottky defects, consistent with first-principles calculations. In the alloy systems, our analysis highlights the significant impact of local atomic environments, which is driven by combined strain and chemical effects, on defect energetics. While cation defect formation energetics show minimal variation across different Al compositions, nitrogen defects are highly sensitive to local atomic surroundings, especially the number of neighboring Al atoms. These findings provide insights towards understanding defect behavior in AlGaN-based electronic devices.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Analysis of Crucible-Scale Corrosion Testing of Monofrax® K-3 Refractory in Contact with Glass Melts
Chemical Durability of Cermet Waste Forms for Advanced Reactor Wastes
Cluster Dynamics Modeling of Extended Defect Evolution with Loop Unfaulting in Proton-Irradiated Single Crystal ThO2
Dechlorination and Immobilization of Electrorefiner Salt Waste in Phosphate Glass Matrices
In Situ High-Temperature Behavior of Uranium Borides
Point Defect Energetics in AlGaN Alloys by Machine Learning Force Field
Stabilization of Research Reactor Spent Nuclear Fuel to Ceramic Form for Potential Disposal in a Deep Geological Repository
Swift Heavy Ions to Study Amorphization Behavior of Compositionally Complex Oxides
Synthesis and Characterization of Rhenium Chalcogenides for Nuclear Waste Management
The Role of Microstructures in Hydrogen Retention in Zirconium Hydride Moderator

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