| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
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| Symposium
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Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Development of Semi-Empirical Interatomic Potential to Simulate Plastic Deformation in Ni-Co-Cr-Y-O System |
| Author(s) |
Mikhail Mendelev, Gabriel W Plummer, Jacob P Tavenner, Zhigang Wu, John W Lawson, Timothy M Smith |
| On-Site Speaker (Planned) |
Mikhail Mendelev |
| Abstract Scope |
GRX-810 alloy, recently developed by NASA GRC, shows high temperature creep and oxidation resistances which are orders of magnitude superior to its base Ni-Co-Cr HEA alloy. This improvement is attributed to adding yttria and alloying elements, but its physics is unclear. Moreover, GRX-810 is specially designed for additive manufacturing, but it is not known what exactly happens in this alloy during the laser melting. Large-scale molecular dynamics simulation (MD) could shed light here. Therefore, a reliable and computationally cheap semi-empirical potential suitable for simulation of solidification, plastic deformation and oxidation is imperative. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the yttria properties will be presented. Finally, results of simulation of interaction of oxide particles with dislocations in metals will be shown. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
High-Entropy Alloys, Mechanical Properties, |