|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Engineering for Nuclear Reactor Applications
||Optimization of Self-interstitial Clusters in 3C-SiC Using Generic Algorithm
||Hyunseok Ko, Amy Kaczmarowski, Izabela Szlufarska, Dane Morgan
|On-Site Speaker (Planned)
Knowledge of the stabilities and structures of Self-Interstitial Atom (SIA) clusters in SiC is crucial for understanding radiation damage in this material. In this work the StructOpt genetic algorithm (GA) code, part of the MAterials Simulation Toolkit (pypi.python.org/pypi/MAST), is utilized to optimize SIA structures in cubic SiC (3C–SiC). StructOpt has been used to explore clusters up to ~50 interstitials embedded in the lattice. The optimizations are performed with both empirical potential and density functional theory calculations to search for the ground states of SIA clusters at different compositions in 3C–SiC. Energies have been analysed to determine the composition of equilibrium clusters as a function of Si and C chemical potentials and to identify a transition from more spherical to more plate-like structures with size.
||Planned: A print-only volume