Molecular Dynamics Analysis and Optimization of Ultra-High-Temperature Ceramic (UHTC) Compositions for Propulsion
Abstract
In this project, atomistic simulations were performed to analyze the material properties of ultra-high-temperature ceramics (UHTCs) for their use in aero-propulsion. Through mechanical testing and the use of the Green-Kubo formulation, the mechanical and thermal properties of transition metal borides ZrB2 and HfB2 are obtained using the classical molecular dynamics simulations code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) and the bond-order Tersoff potential. These results show how the material properties of the UHTCs change with increasing temperature. The surface oxidization of single-crystal and polycrystalline silicon carbide is determined using the ReaxFF reactive interatomic potential. The simulations in this work were performed in the temperature range of 26-2000 deg C. The findings from this work evaluate the influence of extreme environments and the volatilization of molecules from the UHTC surface due to oxidization; however, further analysis of the oxidization of UHTCs would need the use of newly parameterized reactive potentials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 2022
- Accession Number
- AD1171344
Entities
People
- Anindya Ghoshal
- Douglas E. Wolfe
- Luis Bravo
- Muthuvel Murugan
- Robert Slapikas
Organizations
- United States Army