Theoretical Study of Elastic Properties of SiC nanowires of Different Shapes

TL;DR

This paper uses theoretical methods to analyze how the shape and size of silicon carbide nanowires affect their elastic properties, providing insights into their structural behavior.

Contribution

It offers a detailed theoretical investigation of the elastic properties of SiC nanowires with various shapes, combining density functional theory and molecular dynamics.

Findings

Surface relaxation causes reconstruction and phase splitting.

Theoretical Young's modulus matches experimental data.

Elastic properties depend on nanowire shape and size.

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.