| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys
|
| Presentation Title |
First-principles Based Calculation of Thermodynamic and Kinetic Properties in Non-Dilute Mg Alloys Using CASM |
| Author(s) |
Brian Puchala, Anton Van der Ven |
| On-Site Speaker (Planned) |
Brian Puchala |
| Abstract Scope |
The open source software package CASM has been developed to take advantage of symmetry information to enable the study of thermodynamic and kinetic properties of multi-component alloys, including treatment of strain, vibrational, and magnetic effects. The CASM Alloy Manager helps researchers identify unique parent crystal structures in an alloy system, and manage individual CASM projects in which cluster expansion effective Hamiltonians are constructed, parameterized, and used in (kinetic) Monte Carlo calculations. To study kinetics, CASM includes features for enumerating possible diffusion events and local environments in order to automate first-principles based parameterization of local cluster expansions for diffusion barriers. In this talk we will describe using CASM to construct first-principles based free energy descriptions and calculate kinetic coefficients for diffusion in non-dilute Mg alloys, in order to link to higher length-scale models, such as the phase field method, used to study microstructural evolution. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Magnesium |