Finding the right tools for simulated nanoscale floristry

Abstract

I preformed classical molecular dynamics simulations where two silicon carbide nanoparticles of different sizes were held in high temperatures, and examined the changes in the nanoparticles’ structures. In the smaller of the two simulations, the growth of a curved carbon layer was observed, while the length of the larger simulation wasn’t long enough for a similar structure to form. Additionally, I re-evaluated the suitability of the potential chosen for the simulations, namely, the Tersoff potential with parametrization by Erhart and Albe.