A dynamic atomistic-continuum method for the simulation of crystalline materials

E. Weinan, Zhongyi Huang

Research output: Contribution to journalArticlepeer-review

106 Scopus citations


We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics in crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away from defects and interfaces. We propose a new class of matching conditions between the atomistic and the continuum regions. These conditions ensure the accurate passage of large-scale information between the atomistic and the continuum regions and at the same time minimize the reflection of phonons at the atomistic-continuum interface. They can be made adaptive by choosing appropriate weight functions. We present applications to dislocation dynamics, friction between two-dimensional crystal surfaces, and fracture dynamics. We compare results of the coupled method and of the detailed atomistic model.

Original languageEnglish (US)
Pages (from-to)234-261
Number of pages28
JournalJournal of Computational Physics
Issue number1
StatePublished - Oct 10 2002

All Science Journal Classification (ASJC) codes

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


  • Atomistic-continuum method
  • Crack propagation
  • Dislocation
  • Frictions
  • Molecular dynamics
  • Phonons


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