Methods for atomistic abrasion simulations of laterally periodic polycrystalline substrates with fractal surfaces

SJ Eder and D Bianchi and U Cihak-Bayr and K Gkagkas, COMPUTER PHYSICS COMMUNICATIONS, 212, 100-112 (2017).

DOI: 10.1016/j.cpc.2016.10.017

In this work we discuss a method to generate laterally periodic polycrystalline samples with fractal surfaces for use in molecular dynamics simulations of abrasion. We also describe a workflow that allows us to produce random lateral distributions of simple but realistically shaped hard abrasive particles with Gaussian size distribution and random particle orientations. We evaluate some on-the- fly analysis and visualization possibilities that may be applied during a molecular dynamics simulation to considerably reduce the post- processing effort. Finally, we elaborate on a parallelizable post- processing approach to evaluating and visualizing the surface topography, the grain structure and orientation, as well as the temperature distribution in large atomistic systems. (C) 2016 Elsevier B.V. All rights reserved.

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