About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
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Materials for High Temperature Applications: Next Generation Superalloys and Beyond
|
Presentation Title |
Reference-free Potential Development for Metal-rich Carbides |
Author(s) |
Tyler J. McGilvry-James, Bikash Timalsina, Nirmal Baishnab, Puja Adhikari, Saro San, Andrew Ian Duff, Wai-Yim Ching, Ridwan Sakidja |
On-Site Speaker (Planned) |
Tyler J. McGilvry-James |
Abstract Scope |
Reference-free (RF) MEAMfit code is used to generate many-body Embedded Atom Method (EAM) and Reference-free Modified Embedded Atom Method (RF-MEAM) potentials for a variety of metal rich carbides with an emphasis on the M23C6 and MC phases. Such phases are the key ingredients to strengthening Ni-based Superalloys at the grain boundaries. Transferable potentials are produced by sampling energy, force, and stress tensor information from DFT calculations. The optimized potentials were used to study the thermo-mechanical properties of the carbides. Funding from DOE (NETL) Grant No. FE0031554 (Crosscutting Research Program) is gratefully acknowledged. We also thank NERSC for the supercomputer support. |
Proceedings Inclusion? |
Planned: |
Keywords |
High-Temperature Materials, Modeling and Simulation, Mechanical Properties |