Representation of mechanical loads in molecular dynamics simulations

Fabrizio Cleri

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43 Citations (Scopus)

Abstract

We describe a constant-traction molecular dynamics method to perform simulations of a generic atomistic system under an applied external load. The main objective is to ensure consistency between the atomistic model and the macroscopic continuum-mechanics description. Examples of simulations for different kinds of extended defects under an external load, such as a grain boundary, an elliptical microcrack, and a screw dislocation in a fcc crystal are presented, and compared with the results of the corresponding continuum mechanics description.
Original languageEnglish
Article number014107
Pages (from-to)141071 - 141076
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number1
Publication statusPublished - 1 Jan 2002
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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