A comparison of the uniaxial deformation of copper and nickel (1 1 19) surfaces: a molecular dynamics study.

While a lot is known about the deformation of metallic surfaces from experiments, elasticity theory and simulations, this investigation represents the first molecular-dynamics-based simulation of uniaxial deformation for the vicinal surfaces in a comparison of copper and nickel. These vicinal surfaces are composed of terraces divided by equidistant, mono-atomic steps. The periodicity of vicinals makes them good candidates for the study of the surface steps' influences on surface dynamics. The simulations of tensile and compressive uniaxial deformations were performed for the (1 1 19) vicinal surfaces. Since the steps on the surfaces serve as stress concentrators, the first defects were expected to nucleate here. In the case of copper, this was found to be the case. In the case of nickel, however, dislocations nucleated beneath the near-surface layer affected by the displacement field generated by the steps. Slip was hindered at the surface step by the vortex in the displacement field. The differences in the deformation mechanisms for the Ni(1 1 19) and Cu(1 1 19) surfaces can be linked to the differences in their displacement fields. This could lead to novel bottom-up approaches to the nanostructuring of surfaces using strain.