About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
A New First Principles Approach for Modeling Diffusion Kinetics in Structurally Unstable Phases |
Author(s) |
Sara Kadkhodaei, Seyyedfaridoddin Fattahpour |
On-Site Speaker (Planned) |
Sara Kadkhodaei |
Abstract Scope |
Numerous materials of technological importance feature high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, ferroelectric oxides, refractory oxides, and some metal hydrides. I will introduce a new model for diffusion barrier calculation in these phases. Our model efficiently explores the system’s diffusive transition path using a saddle-point search scheme based on a Gaussian process regression of the temperature-dependent energy surface. Our model simultaneously samples the temperature-dependent energy surface and converges the system to the saddle point. Our method provides a useful alternative to methods such as molecular dynamics, which directly simulate diffusive hops. I present the application of this model for some metals and oxides.
References
S. Kadkhodaei and A. Davariashtiyani, Phys. Rev. Materials 4, 043802, 2020
Fattahpour, S and Davariashtiyani, A and Kadkhodaei, S. Phys. Rev. Materials 6, 023803, 2022 |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Machine Learning |