On the notion of average mechanical properties in MD simulation via homogenization

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This paper reviews the continuum notions of average mechanical properties such as stress and strain and the meaning of such notions when molecular dynamics (MD) is used to compute them. The focus of this paper is a discussion of how boundary conditions are actually enforced in MD and what corresponding notion of averages is therefore appropriate. Finally, we discuss the concepts as they relate to the Parrinello-Rahman approach as a specific example.

Original languageEnglish (US)
Pages (from-to)S333-S345
JournalModelling and Simulation in Materials Science and Engineering
Issue number4
StatePublished - Jul 1 2004


All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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