About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Algorithms Development in Materials Science and Engineering
|
| Presentation Title |
Development of Semi-Empirical Interatomic Potential to Simulate Properties of Yttria-Strengthened Ni-Based Alloys |
| Author(s) |
Mikhail Mendelev, Gabriel Plummer, Valery Borvikov, John Lawson, Timothy Smith |
| On-Site Speaker (Planned) |
Mikhail Mendelev |
| Abstract Scope |
Recently developed GRX-810 alloy shows high temperature creep and oxidation resistances which are orders of magnitude superior to its counterparts at high temperatures. This improvement is attributed to adding yttria, but its physics is still unclear. Further, GRX-810 is specially designed for additive manufacturing, but what exactly happens in this alloy during the laser melting is not known. Large-scale molecular dynamics simulation (MD) could shed light here, but it requires a reliable and computationally cheap semi-empirical potential suitable for simulation of solidification, plastic deformation and oxidation. In this talk, a charge transfer ionic potential (CTIP) for the Ni-Y-O system will be presented. Incorporation of the information on the O partitioning, solidification consequence and interactions between yttria and Ni/NiO in the potential development procedure will be discussed. Preliminary results of MD simulation will be shown to demonstrate the capability of the developed potential for simulation of solidification and dislocation propagation. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Copper / Nickel / Cobalt, Mechanical Properties |