About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Configurational Entropy of Alloys Without Physical Approximations |
| Author(s) |
Jason Ogbebor, Killian Sheriff, Maurice de Koning, Rodrigo Freitas |
| On-Site Speaker (Planned) |
Jason Ogbebor |
| Abstract Scope |
Configurational entropy is a central contribution to the Gibbs free energy of chemically disordered crystals, yet its accurate evaluation remains difficult in the presence of chemical short-range order. The cluster variation method (CVM) provides a rigorous statistical-mechanics framework for incorporating configurational correlations, but practical implementations require uncontrolled truncations of the cluster hierarchy whose complexity grows combinatorially with both cluster size and number of components. Here, we introduce a modified thermodynamic integration framework that evaluates configurational entropy directly from trajectories through configuration space, capturing the entropy reduction associated with chemical short-range order without finite cluster expansions. Combined with state-of-the-art free-energy methods for lattice vibrations, the resulting framework enables configurational and vibrational free-energies to be evaluated without finite correlation hierarchies or harmonic phonon approximations. Applied to the CrNi system, the framework quantitatively reproduces phase equilibria and experimental thermodynamic behavior, demonstrating a systematically improvable route toward predictive alloy thermodynamics. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |