Molecular dynamics study of mechanical property modulations in S-graphene: The roles of defects, temperature and size

This study investigates the influence of vacancy defects, temperature and size on the mechanical properties of S-graphene nanosheets under uniaxial loading conditions. By systematically varying defect concentrations (0–5%), testing across different temperatures (200–600[Formula: see text]K) and analyzing nanosheet sizes ranging from [Formula: see text] [Formula: see text]Å to [Formula: see text] [Formula: see text]Å, the elastic modulus, ultimate stress, strain at ultimate stress and toughness were comprehensively evaluated along both x and y loading directions. The results reveal significant degradation in mechanical properties with increasing defect density and temperature, as well as size-dependent variations in performance. Notably, the x-direction exhibited more pronounced mechanical reductions compared to the y-direction. The toughness values were also analyzed, demonstrating that smaller nanosheets absorbed more energy before failure, whereas increasing temperature consistently reduced toughness. These findings provide critical insights into the defect, temperature and size-sensitive behavior of S-graphene, which is essential for optimizing its use in advanced nanotechnological applications.