About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
A Novel Computational Thermodynamics Framework for Coherent Interfaces |
| Author(s) |
Hantong Chen, Bi-Cheng Zhou |
| On-Site Speaker (Planned) |
Hantong Chen |
| Abstract Scope |
Coherent interfaces govern the strength and stability of precipitation-hardened alloys, yet predicting their energy and structure from thermodynamic models remains difficult. Previously, we introduced FYL-CVM, a CALPHAD framework that combines the cluster variation method's (CVM) treatment of chemical short-range order (CSRO) with the versatility of CALPHAD through physics-based parameters. Here we extend FYL-CVM to coherent interfaces in alloys. Using the sum method, we compute interfacial energy and composition profiles directly from this simple cluster-based model. Extending the formalism with the tetrahedral-pair approximation (TP-FYL-CVM) incorporates second-nearest-neighbor (2NN) interactions, yielding results comparable to established TO-CVM calculations at lower computational cost. We first demonstrate the method on hypothetical binary systems spanning a range of 2NN interaction strengths, then apply it to real systems including Cu-Au and Ni-Al. The framework holds strong potential for both interface problems and nucleation in alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, |