Mechanical properties of N-Graphdiyne (C18N6) under tensile stress: a molecular dynamics study

Abstract

Carbon-nitrogen nanostructures hold outstanding promise for advancing technology across numerous fields. Their unique mechanical properties drive substantial experimental and theoretical research, aiming to unlock their full potential for practical applications. N-Graphdiyne (C18N6) is a carbon-nitrogen nanostructure derived by doping nitrogen atoms into Graphdiyne. This study explores the mechanical properties of C18N6 under tensile stress using molecular dynamics simulations. First, an investigation of C18N6's behaviour under different temperature gradients is presented. Next, defect density is applied to the structure to obtain more realistic properties. Finally, the characterisation extends to nanoribbons to explore the effect of size. Young's modulus, first failure stress and strain, and tensile toughness are reported under tensile stress. Results show that Young's modulus is approximately 14% larger in the Y direction than in the X direction at 300 K, and the failure stress decreases by about 37%, with a 0.05 drop in the value of failure strain due to defect density growth. © 2025 Informa UK Limited, trading as Taylor & Francis Group.