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

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 par...

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Bibliographic Details
Published in:Computer physics communications 2017-03, Vol.212, p.100-112
Main Authors: Eder, S.J., Bianchi, D., Cihak-Bayr, U., Gkagkas, K.
Format: Article
Language:English
Subjects:
Abrasive wear
Fractal surface
Microstructure
Molecular dynamics
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Summary: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.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2016.10.017