An atomistic-to-continuum coupling method for heat transfer in solids

G. J. Wagner*, R. E. Jones, J. A. Templeton, M. L. Parks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

60 Scopus citations


In this work, we present a seamless, energy-conserving method to couple atomistic and continuum representations of a temperature field in a material. This technique allows a molecular dynamics simulation to be used in localized regions of the computational domain, surrounded and overlaid by a continuum finite element representation. Thermal energy can pass between the two regions in either direction, making larger simulations of nano-scale thermal processes possible. We discuss theoretical developments and numerical implementation details. In addition, we present and analyze a set of representative simulations.

Original languageEnglish (US)
Pages (from-to)3351-3365
Number of pages15
JournalComputer Methods in Applied Mechanics and Engineering
Issue number41-42
StatePublished - Jul 1 2008


  • Atomistic-to-continuum coupling
  • Finite elements
  • Heat transfer
  • Multi-scale simulations

ASJC Scopus subject areas

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • General Physics and Astronomy
  • Computer Science Applications


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