About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
A Hybrid Methodology Based on First-Principles Calculations and Calphad to Predict the Ni-Co Phase Diagram Incorporating Configurational, Vibrational and Magnetic Contributions |
| Author(s) |
Chenying Shi, Wei Shao, Javier Llorca |
| On-Site Speaker (Planned) |
Javier Llorca |
| Abstract Scope |
A hybrid strategy is presented to determine the phase diagram of the Ni-Co system without experimental input through the combination of first-principles calculations, cluster expansion and Monte Carlo simulations with the Calphad methodology. To this end, the Gibbs free energies of the different phases in the convex hull were calculated from semi-grand canonical and grand canonical Monte Carlo simulations including the effect of the configurational, vibrational and magnetic entropic contributions. They were used to create the corresponding thermodynamic database (TDB) following the Calphad formalism to predict the phase diagram. The simulation results provide accurate information of the Ni-Co phase diagram and of the magnetic transitions. Moreover, they indicate that vibrational entropic play a key role in the Ni-Co phase diagram, while magnetic entropic only affects the Gibbs free energies at high temperatures. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Copper / Nickel / Cobalt, Phase Transformations |