About this Abstract |
Meeting |
MS&T22: Materials Science & Technology
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Symposium
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Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales IV
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Presentation Title |
Molecular Dynamics Analysis and Optimization of Ultra High Temperature Ceramic (UHTC) Compositions for Propulsion |
Author(s) |
Robert Slapikas, Anindya Ghoshal , Luis Bravo, Muthuvel Murugan, Ryan Mcgowan, Patrick Albert, Justin Reiss, Petr A. Kolonin, Susan B. Sinnott, Douglas E. Wolfe |
On-Site Speaker (Planned) |
Robert Slapikas |
Abstract Scope |
Atomistic simulations were performed to characterize the material properties of UHTC for aero-propulsion usage. The mechanical and thermal properties of transition metal borides ZrB2, HfB2, and UHTC composites containing SiC are determined using mechanical testing and the Green-Kubo formulation. In conjunction with the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code, classical molecular dynamics simulations are performed using the bond-order Tersoff interatomic potentials. The mechanical characteristics of the polycrystalline UHTC were measured at strain rates ranging from 1E7 to 1E10 /s, and the results support previously published and completed experimental data. Hardness measurements are made at various loads and grain sizes, indicating the existence of an inverse Hall-Petch relationship. The findings establish a foundation for connecting constituent behavior to composite performance, which is particularly useful when experimental data are unavailable. The various simulations illustrate how the material properties of these UHTC and composites change when the ambient temperature increases. |