Molecular dynamics nano-scratching of aluminium: a novel quantitative energy-based analysis method

AbstractAtomistic models for friction su_er from the severe length- and time-scale restrictions of molecular dynamics. Even when they yield good qualitative results, it is di_cult to draw meaningful quantitative conclusions from them. In this paper, a novel approach to quantify the scratching work and the energy associated with the creation of plastic zones is presented. The approach is combined with a statistical criterion to determine the significance of simulation box size and sliding rate e_ects on the friction coe_cient. These two methods are applied to a large parametric molecular dynamics study of single-crystal single-asperity aluminium nano-scratch with varying simulation sizes, indentation depths and scratching speeds in order to analyse these size and rate e_ects. The results show that the simulation size e_ects are a considerable obstacle to understanding the atomistic origins of friction – using present-day computing hardware – as they have a strong influence on the core mechanisms of sliding friction. A motivation for the development of a new 3D multi-scale method for a hybrid nano- and micro-scale description of plasticity is formulated