Size-Dependent Mechanical Properties of Amorphous SiO2 Nanowires: A Molecular Dynamics Study

K Sun and J Chen and BJ Wu and LB Wang and L Fang, MATERIALS, 13, 5110 (2020).

DOI: 10.3390/ma13225110

Uniaxial tension tests were performed for amorphous SiO2 nanowires using molecular dynamics simulation to probe the size effect on the mechanical properties and plastic deformation by varying the length of nanowires. The simulation results showed that the Young's modulus of SiO2 nanowires increased with the decrease of nanowires length due to its higher surface stress. The corresponding deformation of SiO2 nanowires during tension exhibited two periods: atomic arrangement at small strain and plastic deformation at large strain. During the atomic arrangement period, the percentage variations of atom number of 2-coordinated silicon and 3-coordinated silicon (PCN2 and PCN3) decreased, while the percentage variations of atom number of 4-coordinated silicon, 5-coordinated silicon (PCN4 and PCN5) and the Si-O bond number (PCB) rose slightly with increasing strain, as the strain was less than 22%. The situation reversed at the plastic deformation period, owing to the numerous breakage of Si-O bonds as the strain grew beyond 22%. The size effect of nanowires radius was considered, finding that the Young's modulus and fracture stress were higher for the larger nanowire because of fewer dangling bonds and coordinate defeats in the surface area. The elastic deformation occurred at a small strain for the larger nanowire, followed by the massive plastic deformation during tension. A brittle mechanism covers the fracture characteristics, irrespective of the nanowire size.

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