Many state-of-art microelectronic, photonic and MEMS devices are based upon or created using small-scale contacts. These include, for example, high frequency, microscale electromechanical switches and nanopatterning of organic optoelectronic materials by contact adhesion, cold welding, and lift-off. The initial stages of contact occur between asperities of micro- and/or nano-scopic dimensions. As a consequence, understanding the processes that occur at the atomic level when two rough surfaces are bought into contact is fundamentally important for a wide range of problems including adhesion, contact formation, contact resistance, materials hardness, friction, wear, and fracture. The centrality of single asperities in the fundamental micromechanical response of contact between two rough surfaces has long been recognized. A wide range of experiments has shown that the conductance of small contacts changes abruptly as a function of contact size. In some cases, the conductance through individual asperities increases in a stepwise manner as the two surfaces are pressed into contact. These jumps conductance appear to be correlated with jumps in the force. The observed force-displacement relation appears to be poorly described by JKR theory during loading, while JKR provides a reasonable description of the behavior in unloading. In this presentation (see Acta Materialia 52, 3983 (2004) for more details), we report the results of molecular dynamics simulations of single asperity contact during multiple cycles of loading and unloading at room temperature. We focus on the mechanisms by which contact deformation occurs and the relationship between contact conductance (and contact area) and the deformation. These simulations account for adhesion, elastic deformation, dislocation generation and migration, the formation of other types of defects and morphology evolution. In order to study the elastic and plastic deformation of the asperities on a rough surface, we set up a model system, as shown in Fig. 1. For simplificity, we consider a single deformable asperity on a deformable substrate that interacts with a flat, rigid plate. We calculate the conductance of the contact during loading and unloading through the modified Sharvin model [12]. To our knowledge, this study represents the first dynamic, atomistic simulation of the elastic and plastic deformation behavior of a single asperity and the corresponding evolution of the contact area and contact conductance. The present simulation results reproduce a large body of existing nano-contact experimental results, including the stepwise variation of contact area and conductance with displacement and the hysteresis in the contact radius and contact resistance versus force curves.

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