Effect of Stone-Wales defects on the mechanical properties of TiAl/CNT core-shell nanowires

Abstract

Abstract In this study, the effect of Stone-Wales (SW) defects on the mechanical properties of TiAl/CNT core-shell nanowire was studied using molecular dynamics simulations. Our study revealed that SW defects can reduce the ultimate tensile strength and the fracture strain of TiAl/CNT core-shell nanowires. Notably, the ultimate tensile strength of TiAl/CNT core-shell nanowires initially decreased and then increased with the increasing number of SW defects. Conversely, the effect of SW defects on the Young’s modulus of TiAl/CNT core-shell nanowires was less pronounced, with the Young’s modulus showing little dependence on the presence of SW defects. The effect on the mechanical properties is a result of the combined effect of lattice changes, Stair-rod and Hirth dislocations, laminar faults and voids brought by the SW defects. These results provide new insights for further design and fabrication of advanced materials.