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About this Abstract
Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Computational Determination of the Metastable Fe-V Phase Diagram
Author(s) Jorge A. Munoz
On-Site Speaker (Planned) Jorge A. Munoz
Abstract Scope We report a computational prediction of the chemical order-disorder metastable phase diagram of iron-vanadium (Fe-V) binary alloys throughout the whole composition range, as well as temperature and pressure for selected compositions. The temperature-dependent energetic and entropic contributions to the free energy were calculated using quantities derived from equations of state obtained from molecular dynamics (MD) simulations with a classical potential, whereas density functional theory-based MD simulations were used for the equiatomic composition at high temperature and pressure. The phase boundaries are in good agreement with experimental measurements.
Proceedings Inclusion? Planned:
Keywords High-Temperature Materials, Modeling and Simulation, Machine Learning

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