About this Abstract |
Meeting |
2nd World Congress on High Entropy Alloys (HEA 2021)
|
Symposium
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2nd World Congress on High Entropy Alloys (HEA 2021)
|
Presentation Title |
Cluster Expansion Approach to Sigma Phase Site Occupancy and Stability in Compositionally Complex Stainless Steel Alloys |
Author(s) |
Anna Soper, Savanah Diaz, Holly Frank, Jonas Kaufman, Adam Shaw, Kevin Laws, Aurora Pribram-Jones, Lori Bassman |
On-Site Speaker (Planned) |
Anna Soper |
Abstract Scope |
Stainless steels are used extensively in industry due to a combination of desirable material properties, such as corrosion resistance and strength. However, ferritic steels form a brittle sigma phase at moderately high temperatures which limits their utility. This first-principles work interrogates the validity of the cluster expansion method for modeling site occupancy and phase stability in the sigma crystal structure for a family of compositionally complex stainless steel substitutes. Finite temperature thermodynamic behavior is evaluated using Monte Carlo simulations and compared with experimental binary and ternary phase diagrams. Representative atomic configurations from the cluster expansion model are used with the Crystal Orbital Hamilton Population method to understand geometric and electronic factors that affect sigma phase stability at different compositions. |
Proceedings Inclusion? |
Undecided |