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

Jean-François Molinari, Till Junge
2012
Conference paper

Atomistic models for friction suffer from the severe length- and time-scale restrictions of molecular dynamics. Even when they yield good qualitative results, it is difficult 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 effects on the friction coefficient. 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 effects. The results show that the simulation size effects 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. (C) 2012 Published by Elsevier B.V. Selection and/or peer review under responsibility of Dr. Oana Cazacu.

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Jean-François Molinari, Till Junge
2012
Conference paper

Abstract

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https://infoscience.epfl.ch/record/185630?ln=en

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Simulation

A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Scratching

Scratching, sometimes referred to as scrubbing, is a DJ and turntablist technique of moving a vinyl record back and forth on a turntable to produce percussive or rhythmic sounds. A crossfader on a DJ mixer may be used to fade between two records simultaneously. While scratching is most associated with hip hop music, where it emerged in the mid-1970s, from the 1990s it has been used in some styles of rap rock, rap metal and nu metal. In hip hop culture, scratching is one of the measures of a DJ's skills.

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