| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| 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 |
Analyzing the Material Properties of Ultra-High Temperature Ceramics Using Atomistic Simulations and Experimental Comparison |
| Author(s) |
Robert Slapikas, Michael Ammendola, Douglas Wolfe, Luis Bravo, Anindya Ghoshal |
| On-Site Speaker (Planned) |
Robert Slapikas |
| Abstract Scope |
The material properties of ultra-high temperature ceramics (UHTC) for structural applications were analyzed using molecular dynamics simulations and experimental evaluations. Atomistic mechanical experiments were performed to determine the thermomechanical properties of transition metal borides implementing the Green-Kubo formulation and the harmonically-mapped averaging method. The simulations are performed using the modified Tersoff interatomic potentials to allow for polycrystalline analysis within the LAMMPS code. The mechanical properties were simulated at room temperature and 800 °C, while stain rates ranging from 1E7 to 1E10/s were used. Hardness calculations are compared from nanoindentation simulations and experiments performed at different loads and grain sizes. These findings imply the existence of an inverse Hall-Petch connection, which offers a foundation for connecting constituent behavior to the materials' overall performance. This relationship is particularly useful when access to experimental data is limited. The simulations indicate how UHTC and composite material properties can change with increasing temperature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Ceramics, Mechanical Properties, Modeling and Simulation |