| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on Alloy Microstructure Science and Engineering
|
| Presentation Title |
Linking Phenomenological Theories of Phase Transformations to First-principles Descriptions of Solids |
| Author(s) |
Anton Van der Ven |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
A large class of phase transformations in the solid state connect phases that have a symmetry group/subgroup relationship. Phenomenological theories of such phase transitions rely on free energies that are functions of relevant order parameters that track symmetry breaking perturbations relative to a high symmetry parent phase. Such theories serve as the foundation to generalized phase field models that are increasingly proving invaluable in the study and design of new materials. A key challenge with phenomenological theories, however, is a determination of the thermodynamic potentials and kinetic coefficients that they rely upon. In this talk I will describe first-principles statistical mechanics approaches with which to parameterize the ingredients to phase field models of order-disorder, structural and magnetic phase transformations. Algorithmic approaches to identify order parameters for ordering reactions and structural transformations will also be described. The approach will be illustrated for battery materials, high temperature alloys and complex magnetic materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Computational Materials Science & Engineering, Modeling and Simulation |