About this Abstract |
Meeting |
MS&T21: Materials Science & Technology
|
Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond II
|
Presentation Title |
Development of Interatomic Potentials for Highly Concentrated/Entropy-stabilized Systems |
Author(s) |
Ridwan Sakidja, Andrew Duff, Bikash Timalsina, Tyler McGilvry-James |
On-Site Speaker (Planned) |
Ridwan Sakidja |
Abstract Scope |
We presented a statistically driven, high-entropy-based approach to develop interatomic-potentials designed for high-entropy and concentrated systems. By utilizing the Reference-Free MEAMFIT (RF-MEAMFIT) potential parameterization code, we sampled energy, force, and stress data extracted from the ab-initio molecular dynamics (AIMD) simulations on the HEAs. The method allows us to include samplings from additional compositions, within the vicinity of that of HEAs, to optimize the interatomic potentials further toward the concentrated alloys such as advanced Ni-based alloys. The approach can also be utilized to develop interatomic potentials designed for advanced ceramics including high-entropy stabilized diborides. The supports from NETL-DOE Grant No. FE0031554 (Crosscutting Research Program) and NSF Grant No. 1902069 (Advanced Manufacturing Program) are gratefully acknowledged. |