Uniaxial tension-induced fracture in gold nanowires with the dependence on size and atomic vacancies

Abstract

Atomic vacancies play an important role in the deformation and fracture processes of a metallic nanowire subjected to uniaxial tension. However, it is a great challenge to explore such evolution by experimental methods. Here, molecular dynamics simulations were used to study the deformation, fracture mechanism and mechanical character of gold nanowires with different atomic vacancies and sizes. Several valuable results were observed. Firstly, the statistical breaking position distributions showed two fracture styles of the gold nanowires. The small-sized gold nanowire exhibited a cluster rupture with disordered crystalline structures, and the breaking position appeared in the middle region, while the gold nanowire of large size exhibited an ordered slippage rupture and was apt to break at both ends. Secondly, the breaking position distribution of the large-sized gold nanowire was more sensitive to atomic vacancies than that of the small-sized gold nanowire. Thirdly, the mechanical strength could be improved by decreasing the gold nanowire size. Finally, small-sized gold nanowires had uncertain characteristics owing to the surface atom effects.