Understanding the
shapes of nanoparticles is an important interdisciplinary
problem because particle shapes can affect their properties, functionality,
and applications. Advances in nanoscale imaging probes have revealed
exquisite details of nanofaceting phenomena. However, quantitative
theoretical predictions have not kept up the pace with experimental
advances, and the atomic pathways of facet formation are largely unknown
due to a lack of direct observations and simulations. Here we examine
facet formation in spherical and cubic SiC nanoparticles and in SiC
nanowires using molecular dynamics simulations reaching microseconds.
We characterize layer-by-layer formation, diffusional motion along
edges and corners, and determine energy barriers. We find that the
equilibrium shapes are identical regardless of the initial shape of
SiC nanoparticles or nanowires. For spherical and cubic nanoparticles,
(110) facets form within 10 ns by lateral liquid-like diffusion of
atoms. In contrast, faceting in SiC nanowires also involves normal
diffusional motion with a higher energy barrier and hence much longer
faceting times. These results have important implications for molecular-level
understanding of the synthesis and stability of ceramic nanocrystals
and nanowires.