Nanoscratching of iron: A novel approach to characterize dislocation microstructures

N Gunkelmann and IA Alhafez and D Steinberger and HM Urbassek and S Sandfeld, COMPUTATIONAL MATERIALS SCIENCE, 135, 181-188 (2017).

DOI: 10.1016/j.commatsci.2017.04.008

A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density and density-like field variables containing detailed information about properties of the dislocation microstructure. Applying this methodology to atomistic simulations of nano scratching in iron reveals a pronounced "length scale effect": With increasing scratching length the number of dislocations increases but the density of geometrically necessary dislocations remains constant resulting in decreasing shear stress. During scratching dislocations are mostly generated at the scratch front. The nucleation rate versus scratching length has an approximately antisymmetric shape with respect to the scratch front leading to an almost constant curvature. (C) 2017 Elsevier B.V. All rights reserved.

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