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 |