About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
High-throughput Density-functional Theory Methods for Discovery of Actinide Materials |
Author(s) |
Matthew Christian, Erin Johnson, Theodore Besmann |
On-Site Speaker (Planned) |
Matthew Christian |
Abstract Scope |
Density-functional theory has become a key tool for modeling and understanding material properties under a wide range of conditions. High-throughput adaptations using various approximations have been developed for main-group elements, but have not been extended to actinide elements. High-throughput methods for actinide elements can be problematic because of the complication of relativistic effects and electron occupations that can result in metastable electronic effects. This talk discusses the role of functional, occupational and relativistic effects on a benchmark set of uranium compounds to discuss key factors for accurately developing a high-throughput method for actinide material discovery. |
Proceedings Inclusion? |
Planned: |