Three-dimensional bridging scale analysis of dynamic fracture

Harold S. Park*, Eduard G. Karpov, Patrick A. Klein, Wing Kam Liu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

87 Scopus citations

Abstract

This paper presents a three-dimensional generalization of the bridging scale concurrent method, a finite temperature multiple scale method that couples molecular dynamics (MD) to finite elements (FE). The generalizations include the numerical calculation of the boundary condition acting upon the reduced MD region, as such boundary conditions are analytically intractable for realistic three-dimensional crystal structures. The formulation retains key advantages emphasized in previous papers, particularly the compact size of the resulting time history kernel matrix. The coupled FE and reduced MD equations of motion are used to analyze dynamic fracture in a three-dimensional FCC lattice, where interesting physical phenomena such as crack branching are seen. The multiple scale results are further compared to benchmark MD simulations for verification purposes.

Original languageEnglish (US)
Pages (from-to)588-609
Number of pages22
JournalJournal of Computational Physics
Volume207
Issue number2
DOIs
StatePublished - Aug 10 2005

Keywords

  • Bridging scale
  • Coupling methods
  • Dynamic fracture
  • Finite elements
  • Generalized Langevin equation
  • Molecular dynamics
  • Multiple scale simulations

ASJC Scopus subject areas

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

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