Numerical simulations of structural modifications at a Ni-Zr sliding interface

Numerical calculations have been employed to study the early stages of mechanical deformation processes due to the application of shear stress in a composite system containing a sharp interface separating two chemical species. Simulations showed that the shear stress, applied parallel to the interface, induces the generation at the interfacial region of atoms with a number of nearest neighbors different from the equilibrium one. The atoms with defective coordination gradually arrange into more complex defective structures, the dynamics of such defects promoting the migration of atomic species and their gradual mixing near the interface. The latter process finally determines the amorphization of interfacial atomic planes.