| About this Abstract |
| Meeting |
2018 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
|
| Presentation Title |
Non-equilibrium Simulations of 4H Silicon Carbide |
| Author(s) |
Rachel Flanagan, Eric Hahn, Shiteng Zhao, Carlos Ruestes, Chris Wehrenberg, Bruce Remington, Marc Meyers |
| On-Site Speaker (Planned) |
Rachel Flanagan |
| Abstract Scope |
We perform non-equilibrium molecular dynamics simulations of 4H silicon carbide using a modified Stillinger-Weber potential.Using a controlled piston, we produce a shock wave along the [0001] axis and observe the formation of defects along the basal plane, perpendicular to the shock front. The observed defects are unique to the loading direction and the activation of basal slip in the hexagonal system. These shear-driven defects evolve as the shock wave propagates through the system, leading to directional amorphization. Present results agree with experiments where horizontal stacking faults and amorphization are observed following laser shock compression and recover. Molecular dynamics simulations indicate that in the amorphous phase, preferential bonding exists between silicon and carbon atom pairs. It is hypothesized that upon melting, the same preferential bonding occurs in the liquid phase. These findings parallel phase changes found in 3C and 6H polymorphs of silicon carbide. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |