| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Thermodynamics of Solids with Chemical, Magnetic and Displacive Degrees of Freedom |
| Author(s) |
Anton Van der Ven |
| On-Site Speaker (Planned) |
Anton Van der Ven |
| Abstract Scope |
Many crystals of technological interest contain multiple chemical species and are susceptible to symmetry lowering phase transformations upon changing temperature or composition. Symmetry breaking can arise due to the onset of chemical ordering, magnetic ordering or coordinated atomic shuffles. These phenomena can be described phenomenologically in terms of free energy descriptions that depend on suitably defined order parameters and kinetic rate equations. A continuing challenge is to connect the materials specific parameters that appear in phenomenological thermodynamic and kinetic theories to the electronic structure of the solid. I will describe statistical mechanics approaches that rely on effective Hamiltonians to extrapolate first-principles electronic structure methods within Monte Carlo simulations to predict generalized free energies and kinetic rate coefficients. The approach yields essential ingredients for continuum scale theories, such as phase field models, that predict phase transformations and microstructure evolution. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |