Nanostructure, Plastic Deformation, and Influence of Strain Rate Concerning Ni/Al2O3 Interface System Using a Molecular Dynamic Study (LAMMPS)

Abstract

The plastic deformation mechanisms of Ni/Al2O3 interface systems under tensile loading at high strain rates were investigated by the classical molecular dynamics (MD) method. A Rahman–Stillinger–Lemberg potential was used for modeling the interaction between Ni and Al atoms and between Ni and O atoms at the interface. To explore the dislocation nucleation and propagation mechanisms during interface tensile failure, two kinds of interface structures corresponding to the terminating Ni layer as buckling layer (Type I) and transition layer (Type II) were established. The fracture behaviors show a strong dependence on interface structure. For Type I interface samples, the formation of Lomer–Cottrell locks in metal causes strain hardening; for Type II interface samples, the yield strength is 40% higher than that of Type I due to more stable Ni-O bonds at the interface. At strain rates higher than 1×109 s−1, the formation of L-C locks in metal is suppressed (Type I), and the formation of Shockley dislocations at the interface is delayed (Type II). The present work provides the direct observation of nucleation, motion, and reaction of dislocations associated with the complex interface dislocation structures of Ni/Al2O3 interfaces and can help researchers better understand the deformation mechanisms of this interface at extreme conditions.

Special Issue “Theoretical Calculation and Molecular Modeling of Nanomaterials”

“…The results reveal that the fracture behavior and dislocation nucleation and propagation mechanisms are dependent on the interface structure, with Type II interfaces exhibiting higher yield strength due to more stable Ni-O bonds. This study provides insights into the deformation mechanisms of Ni/Al 2 O 3 interfaces under extreme conditions, aiding in the understanding of complex interface dislocation structures and their behavior [16].…”