About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on First-Principles Materials Design
|
| Presentation Title |
Linking Phenomenological Theories of Materials to Electronic Structure |
| Author(s) |
Anton Van der Ven, Brian Puchala, Derick Ober |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
Phenomenological theories of equilibrium and non-equilibrium properties play a crucial role in how we understand and design materials. One challenge is to establish rigorous links between the electronic structure of a material and the thermodynamic and kinetic functions that inform phenomenological theories. In most applications, a statistical mechanics approach is crucial due to the importance of temperature and entropy. In this talk, I will describe coarse-graining schemes with which to generate free energy descriptions as a function of symmetry adapted order parameters. Many materials phenomena couple chemistry with mechanics, requiring free energy descriptions that integrate concentration and strain degrees of freedom. Free energy models that incorporate the crystallographic changes associated with plastic deformation are also increasingly of interest. Uncertainty quantification techniques will be described to propagate errors at the electronic structure level to the phenomenological scale. Examples from structural and battery applications will be used to illustrate the approach. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |