Theoretical Study of Elastic Properties of SiC nanowires of Different Shapes

Abstract

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface reconstruction with splitting of the wire geometry to hexagonal (surface) and cubic (bulk) phases. Theoretical calculations of effective Young's modulus and strain energies allowed us to explain the key experimental data of the SiC nanowires of different types.