Atomistic Simulations of Fracture and Fatigue in Nanotwinned and Amorphous Materials

Abstract

Atomistic simulation has been recognized as a powerful tool to investigate and predict the mechanical properties and behaviors of nanostructured and amorphous materials. In this chapter, we first introduce some basic methodologies, including the setups for simulations of fracture and fatigue, and how to characterize the resistance to fracture and fatigue based on the information from atomistic simulations. Then we highlight some recent studies about large-scale atomistic simulations for fracture and fatigue of nanotwinned and amorphous materials (such as metallic glasses and lithiated silicon). At the same time, we further address the mechanistic insights to damage initiation around crack tip, interaction between crack and various defects, and origins of brittle and ductile behaviors. These results from atomistic simulations help provide a fundamental understanding of fracture and fatigue behaviors of nanotwinned and amorphous materials, which facilitates the design and fabrication of new materials with excellent mechanical properties and performance.