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Capturing nanoscale effects by peridynamics

Ahadi, Aylin LU and Melin, Solveig LU (2017) In Mechanics of Advanced Materials and Structures
Abstract

Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometers. 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 nonlocal extension of continuum mechanics. In this study, we investigate the possibility to efficiently reproduce results from molecular dynamic (MD) simulations by calibration of two parameters inherent in peridynamics: the length scale parameter and the interparticle bond strength. The free-ware LAMMPS supports both numerical approaches, and thus... (More)

Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometers. 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 nonlocal extension of continuum mechanics. In this study, we investigate the possibility to efficiently reproduce results from molecular dynamic (MD) simulations by calibration of two parameters inherent in peridynamics: the length scale parameter and the interparticle 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 modeling 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 MD 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.

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Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
epub
subject
keywords
calibration, model parameters, molecular dynamics, Peridynamics, size-dependence
in
Mechanics of Advanced Materials and Structures
pages
6 pages
publisher
Taylor & Francis
external identifiers
  • scopus:85031896572
ISSN
1537-6494
DOI
10.1080/15376494.2017.1365985
language
English
LU publication?
yes
id
6fca1cee-9ea2-4071-be0e-89620b381975
date added to LUP
2017-10-30 13:40:50
date last changed
2018-01-07 12:24:13
@article{6fca1cee-9ea2-4071-be0e-89620b381975,
  abstract     = {<p>Molecular dynamic simulations inevitably demand large computational resources for structures of liner measures even as small as a few tens or hundreds of nanometers. 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 nonlocal extension of continuum mechanics. In this study, we investigate the possibility to efficiently reproduce results from molecular dynamic (MD) simulations by calibration of two parameters inherent in peridynamics: the length scale parameter and the interparticle 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 modeling 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 MD 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.</p>},
  author       = {Ahadi, Aylin and Melin, Solveig},
  issn         = {1537-6494},
  keyword      = {calibration,model parameters,molecular dynamics,Peridynamics,size-dependence},
  language     = {eng},
  month        = {10},
  pages        = {6},
  publisher    = {Taylor & Francis},
  series       = {Mechanics of Advanced Materials and Structures},
  title        = {Capturing nanoscale effects by peridynamics},
  url          = {http://dx.doi.org/10.1080/15376494.2017.1365985},
  year         = {2017},
}