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

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14 Citations (Scopus)

Abstract

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)
JournalModelling and Simulation in Materials Science and Engineering
Volume12
Issue number4
DOIs
StatePublished - Jul 2004

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homogenizing
Molecular Dynamics
Homogenization
Molecular Dynamics Simulation
Mechanical Properties
Molecular dynamics
mechanical properties
molecular dynamics
Mechanical properties
Computer simulation
Continuum
simulation
Boundary conditions
boundary conditions
continuums
Review
Meaning
Concepts

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)
  • Modeling and Simulation

Cite this

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abstract = "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.",
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