Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS
 
research article

Parallel algorithm for multiscale atomistic/continuum simulations using LAMMPS

Pavia, F.
•
Curtin, W. A.
2015
Modelling And Simulation In Materials Science And Engineering

Deformation and fracture processes in engineering materials often require simultaneous descriptions over a range of length and time scales, with each scale using a different computational technique. Here we present a high-performance parallel 3D computing framework for executing large multiscale studies that couple an atomic domain, modeled using molecular dynamics and a continuum domain, modeled using explicit finite elements. We use the robust Coupled Atomistic/Discrete-Dislocation (CADD) displacement-coupling method, but without the transfer of dislocations between atoms and continuum. The main purpose of the work is to provide a multiscale implementation within an existing large-scale parallel molecular dynamics code (LAMMPS) that enables use of all the tools associated with this popular open-source code, while extending CADD-type coupling to 3D. Validation of the implementation includes the demonstration of (i) stability in finite-temperature dynamics using Langevin dynamics, (ii) elimination of wave reflections due to large dynamic events occurring in the MD region and (iii) the absence of spurious forces acting on dislocations due to the MD/FE coupling, for dislocations further than 10 angstrom from the coupling boundary. A first non-trivial example application of dislocation glide and bowing around obstacles is shown, for dislocation lengths of similar to 50 nm using fewer than 1 000 000 atoms but reproducing results of extremely large atomistic simulations at much lower computational cost.

  • Details
  • Metrics
Type
research article
DOI
10.1088/0965-0393/23/5/055002
Web of Science ID

WOS:000356289300002

Author(s)
Pavia, F.
Curtin, W. A.
Date Issued

2015

Publisher

Iop Publishing Ltd

Published in
Modelling And Simulation In Materials Science And Engineering
Volume

23

Issue

5

Article Number

055002

Subjects

multiscale

•

atomistic

•

dislocations

•

LAMMPS

•

finite elements

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SCI-STI-JVH  
Available on Infoscience
September 28, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/119031
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés