Using molecular simulations we investigated the dependence of friction and wear on grain size in nanocrystalline copper. We found that effects of grain size are coupled to the effects of contact size, resulting in a transition from grain-size sensitive regime to grain size-insensitive regime in friction. This transition occurs because for small tips, frictioninduced easy shear planes can be entirely accommodated in a single grain, rendering grain boundaries less relevant to sliding resistance. Trends in friction do not follow trends in hardness, which is sensitive to grain diameter in the entire grain size regime considered in this study. We have also discovered that coupling of the effects of grain diameter and contact size leads to an optimum grain size that minimizes formation of wear chips on the surface.
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IntroductionGrain refinement to the nanometer regime has been shown to have important nonmonotonic effects on mechanical properties of metals. Specifically, a number of studies reported existence of an optimum grain size that maximizes strength and hardness of metallic systems. [1,2] This maximum strength corresponds to the grain diameter for which mechanisms of deformation transition from being dominated by intragranular dislocation plasticity to grain boundary (GB) sliding. In addition to this intrinsic grain size effect, mechanical properties can depend on the dimensions of the specimen -a socalled extrinsic size effect. For instance, mechanical strength of metallic nanopillars can be significantly lower [3] or higher [4] than the strength of the corresponding bulk samples.Grain refinement has been also shown to be a highly promising path for improving friction and wear resistance of metals. [5,6] However, despite these promising reports, at present the effects of grain size on wear and friction of nc metals are far from understood. For instance, it is unknown whether there is specific grain size that minimizes friction and wear or how the underlying mechanisms depend on the details of the microstructure. Molecular dynamics (MD) simulations have greatly contributed to discoveries of size effects in plasticity and of deformation mechanisms in nc metals during uniform shear, compression and during nanoindentation, [1,2,[7][8][9][10] but MD simulations of wear of nc materials have only been reported in the last few years [11][12][13]. For example, the authors of Ref.[13] performed MD simulations of tip sliding on nc copper and discovered formation of folds in the worn material. This finding was supported by observations from atomic force microscopy (AFM) experiments. However, the grain size effect on friction and wear and on the underlying mechanisms of deformation were not explored in that study.