About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Thermodynamic and Kinetic Studies of Coupled Composition, Strain, and Configurational Order Effects Using CASM |
Author(s) |
Brian Puchala, Sesha Sai Behara, Anton Van der Ven |
On-Site Speaker (Planned) |
Brian Puchala |
Abstract Scope |
Understanding the coupled effect of composition, strain, and configurational order on thermodynamic and kinetic properties of crystalline materials is important in many fields, including the study of structural, battery, and semiconductor materials. CASM is an open source software package which uses the symmetry of the parent crystal structure to (i) construct cluster expansion effective Hamiltonians including the coupled effect of chemical, mechanical, vibrational, and magnetic degrees of freedom, (ii) fit expansion coefficients using density functional theory (DFT) calculations, and (iii) use the Hamiltonians in (kinetic) Monte Carlo calculations of finite temperature thermodynamic and kinetic properties. In this talk, we describe the methods in CASM for parameterizing the coupled effect of composition, strain, and configurational order and their application to calculating parameters used in phase field simulations of twin morphology evolution in Mg alloys. We also describe recent developments in CASM for automating Monte Carlo calculations and performing uncertainty quantification. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, ICME, Phase Transformations |