Investigating Chain‐Like Core‐Shell Ge Nanowires Coated with Carbon Nanotubes Through Atomic Simulations: Implication for Improving Binding and Mechanical Properties

Abstract Atomic simulations within the classical mechanics' formalism are used to investigate the interfacial binding between carbon nanotubes (CNTs) and germanium nanowires (GeNWs) as well as the mechanical properties of the chain‐like coreshell germanium nanowires coated with CNTs. The simulations at the atomic scale provide the effect of temperature, systems’ cross–sectional diameter, interfacial distance, applied tension loading on their binding degree, and deformation behaviors. The simulation results reveal that the spacing between CNT and nanowires as well as the interfaces formed between them directly affect the thermal stability and the degree of interfacial bonding of the systems. The coreshell GeNWs coated with CNTs present significantly excellent mechanical properties. The Lode‐Nadai parameters and the atomic hydrostatic pressures on the atoms can be used to identify atoms’ bearing states in different regions and the stress‐transfer paths during different stages including elasticity, plasticity, and fracture of the confined systems.