Determination of mechanical and vibration properties of SiO001, SiO110, SiO111 nanowires using first principles approach

Abstract

Nanowires play an important role in various applications, especially in exploring their electronic properties. While their mechanical properties have also demonstrated potential, they have not yet been fully theoretically investigated to determine their specific mechanical properties. The goal of this study is to investigate the mechanical properties of SiO nanowires using density functional theory and a first-principles approach. The mechanical properties along (001), (110), and (111) orientations were examined. The strains of 0.1164 × 10-5, 0.12 × 10-5, and 0.115 × 10-5 for each of the three orientations, with moduli of 149.5 GPa, 75.5 GPa, and 85.1 GPa, were found. The total energies along the same orientations (001), (110), and (111) were found to be -1.33, -1.35, and -1.37 eV, respectively. The corresponding Debye temperatures were 676.14 K, 454.70 K, and 616.26 K. The values of Frantsevich's ratios of 0.38, 0.22, and 0.36 along with Poisson's ratios of 0.33, 0.40, and 0.34 confirmed that the nanowires in all crystal directions are ductile. These results demonstrate that the first-principles approaches utilised in this study to study SiO nanowires' characteristics were able to capture the exact behavior of the nanowire parameters.