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Capturing nano scale effects by peridynamics

Ahadi, Aylin LU and Melin, Solveig LU (2017) In Mechanics of Advanced Materials and Structures
Abstract (Swedish)
Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometres. Thus, a computationally efficient method to simulate larger structures and, at the same time, retain the properties and the mechanical response at the atomic scale, is in demand. One such approach is peridynamics, which is a non-local extension of continuum mechanics. In this study we investigate the possibility to efficiently reproduce results from molecular dynamic simulations by calibration of two parameters inherent in peridynamics; the length scale parameter and the inter-particle bond strength. The free-ware LAMMPS supports both numerical approaches, and thus LAMMPS has... (More)
Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometres. Thus, a computationally efficient method to simulate larger structures and, at the same time, retain the properties and the mechanical response at the atomic scale, is in demand. One such approach is peridynamics, which is a non-local extension of continuum mechanics. In this study we investigate the possibility to efficiently reproduce results from molecular dynamic simulations by calibration of two parameters inherent in peridynamics; the length scale parameter and the inter-particle bond strength. The free-ware LAMMPS supports both numerical approaches, and thus LAMMPS has been used as the common framework. Beams of single-crystal fcc copper of various sizes and under tension along the crystallographic [100]- and [110]-directions act as the modelling example. The force-displacement curves and the elastic-plastic transitions have been compared between the approaches. The conclusion is that proper calibration of the peridynamic two parameters to molecular dynamic simulations results in proper reproduction of the molecular dynamic results. This in turn allows for geometrical upscaling or simulation of geometrically more complicated structures, without loss of features derived from the atomic scale but to a much lower computational cost. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
in press
keywords
size-dependence, peridynamics, molecular dynamics, calibration, model parameters
in
Mechanics of Advanced Materials and Structures
pages
14 pages
publisher
Taylor & Francis
ISSN
1537-6494
language
English
LU publication?
yes
id
81ee3564-854a-4b54-b127-9d343c0aea8a
date added to LUP
2017-04-10 14:06:01
date last changed
2017-05-03 09:09:06
@article{81ee3564-854a-4b54-b127-9d343c0aea8a,
  abstract     = {Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometres. Thus, a computationally efficient method to simulate larger structures and, at the same time, retain the properties and the mechanical response at the atomic scale, is in demand. One such approach is peridynamics, which is a non-local extension of continuum mechanics. In this study we investigate the possibility to efficiently reproduce results from molecular dynamic simulations by calibration of two parameters inherent in peridynamics; the length scale parameter and the inter-particle bond strength. The free-ware LAMMPS supports both numerical approaches, and thus LAMMPS has been used as the common framework. Beams of single-crystal fcc copper of various sizes and under tension along the crystallographic [100]- and [110]-directions act as the modelling example. The force-displacement curves and the elastic-plastic transitions have been compared between the approaches. The conclusion is that proper calibration of the peridynamic two parameters to molecular dynamic simulations results in proper reproduction of the molecular dynamic results. This in turn allows for geometrical upscaling or simulation of geometrically more complicated structures, without loss of features derived from the atomic scale but to a much lower computational cost.},
  author       = {Ahadi, Aylin and Melin, Solveig},
  issn         = {1537-6494},
  keyword      = {size-dependence,peridynamics,molecular dynamics,calibration,model parameters},
  language     = {eng},
  pages        = {14},
  publisher    = {Taylor & Francis},
  series       = {Mechanics of Advanced Materials and Structures},
  title        = {Capturing nano scale effects by peridynamics},
  year         = {2017},
}