Molecular Dynamics Study of Mechanical Properties of β-Zn4Sb3 Nanowires: Temperature, Strain Rate, and Size Effect

Recent experimental studies reveal that β-Zn4Sb3 nanowires have greater potential commercial application compared with conventional bulk materials. Mechanical stability of β-Zn4Sb3 nanowires is an important foundation for their commercial application. In the present work, mechanical properties of β-Zn4Sb3 nanowires are studied by using the molecular dynamics method, which theoretically reveals the influence mechanism of various effects (temperature, strain rate, and size effect) on the mechanical behavior of β-Zn4Sb3 nanowires. The simulation results show that mechanical properties of β-Zn4Sb3 nanowires decrease remarkably compared with bulk β-Zn4Sb3. Due to the disordered Zn atoms in β-Zn4Sb3, mechanical properties of β-Zn4Sb3 nanowires show a weak temperature softening effect, weak strain rate hardening effect, and slight size dependence. The present simulations of β-Zn4Sb3 nanowires represent a fundamental study and shed light on the understanding of the essential mechanical behavior of β-Zn4Sb3 nanowires.