About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys IV
|
| Presentation Title |
A Comprehensive Ab Initio Description of Atomistic Diffusion in Complex Metallic Materials |
| Author(s) |
Xi Zhang, Xiang Xu, Sergiy Divinski, Blazej Grabowski |
| On-Site Speaker (Planned) |
Xi Zhang |
| Abstract Scope |
Accurate modeling of atomistic diffusion in complex metallic systems is essential but challenging due to chemical complexity, metastability, and thermal effects. Current density functional theory (DFT) often oversimplifies the descriptions of this physics. We present an effective ab initio framework integrating DFT, molecular dynamics, machine-learning interatomic potentials (MLIPs), and a novel method, “transition state thermodynamic integration (TSTI)”. This approach captures non-linear temperature dependences of Gibbs energies for vacancy formation and migration, and accurately predicts diffusivities in BCC tungsten. We explore the extension of the method to metastable HCP aluminum and a prototype BCC MoTaNbWV high-entropy system. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Other, Modeling and Simulation, Machine Learning |