| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on Thermodynamics of Microstructure Stability and Evolution
|
| Presentation Title |
Connecting the atomic scale to phase field models |
| Author(s) |
Anton Van der Ven |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
Phase field models have proven invaluable in the description of phase transformations and morphological evolution in the solid state. They are phenomenological models that require the identification of a relevant set of order parameters. For non-equilibrium phenomena involving phases having a group/subgroup relationship, such as ordering reactions, symmetry breaking structural transformations and magnetic transformations, it is possible to formulate phase field models whose free energy description and kinetic coefficients can be rigorously calculated with first-principles statistical mechanics methods. In this talk I will describe first-principles statistical mechanics approaches with which to parameterize the ingredients to phase field models of microstructure evolution in alloys and battery electrode materials. Order parameters can be algorithmically determined using group theory of crystal symmetry. Free energies as a function of the order parameters and accompanying kinetic coefficients can be calculated with Monte Carlo techniques applied to surrogate models that interpolate first-principles electronic structure calculations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, |