About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Accurate Prediction of Phase Diagrams of Binary and Ternary Systems from First-principles Calculations |
Author(s) |
Sha Liu, Wei Shao, Javier Llorca |
On-Site Speaker (Planned) |
Javier Llorca |
Abstract Scope |
In this presentation, the strategies to predict the phase diagrams of different binary (Al-Cu, Al-Li, Ni-Al, Co-Al) and ternary (Al-Li-Cu) systems are presented. The interactions between atoms in different lattices were described by first-principles calculations. Then, cluster expansions fitted from first-principles results provided the link between enthalpy and occupation and Monte Carlo simulations were used to determine the configurational and magnetic entropic contributions. In addition, the bond length-stiffness approach was used, within the context of the quasi-harmonic approximation, to determine the vibrational entropy. This information was used to build the phase diagrams, which were in excellent agreement with the experimental ones, showing the potential of this strategy to complement experimental information and build phase diagrams of multicomponent alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
ICME, Modeling and Simulation, Phase Transformations |