| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Practical Tools for Integration and Analysis in Materials Engineering
|
| Presentation Title |
Calculation of First Principles Based Thermodynamic and Kinetic Materials Properties Using CASM |
| Author(s) |
Brian Puchala, John C. Thomas, John G. Goiri, Anton Van der Ven |
| On-Site Speaker (Planned) |
Brian Puchala |
| Abstract Scope |
CASM is an open source statistical mechanics software package that automates the construction and first-principles based parameterization of effective Hamiltonians that can be used to calculate finite temperature thermodynamic and kinetic properties of multi-component crystalline materials. These properties provide a critical link between electronic structure and continuum descriptions of materials. Recent developments in CASM allow for the construction of cluster expansion effective Hamiltonians of mixed discrete and continuous degrees of freedom, enabling treatment of strain, displacements, magnetic spin, and user defined degrees of freedom. CASM can be easily installed as a conda package and integrates with common density functional theory (DFT) software. Here we will give an overview of CASM's capabilities and recent applications. We will also introduce potential users to online training materials including videos and tutorials that make use of training data available on the Materials Commons. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, ICME, Modeling and Simulation |