Implementation of consistent embedding for a larger system-Amorphous silica

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Abstract

We examine the performance and behavior of the consistent embedding multi-scale simulation techniques described in the preceding article. The test is bulk amorphous silica, primarily in the small-strain regime. We also examine some practical issues that arise when the technique is used to model mechanical failure. For context, we present results of classical molecular dynamics simulations of fracture mechanisms of amorphous silica.

Original languageEnglish (US)
Pages (from-to)61-73
Number of pages13
JournalJournal of Computer-Aided Materials Design
Volume13
Issue number1-3
DOIs
StatePublished - Oct 2006

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Silicon Dioxide
Silica
Molecular dynamics
Computer simulation

ASJC Scopus subject areas

  • Materials Science(all)
  • Computer Science Applications
  • Computational Theory and Mathematics

Cite this

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title = "Implementation of consistent embedding for a larger system-Amorphous silica",
abstract = "We examine the performance and behavior of the consistent embedding multi-scale simulation techniques described in the preceding article. The test is bulk amorphous silica, primarily in the small-strain regime. We also examine some practical issues that arise when the technique is used to model mechanical failure. For context, we present results of classical molecular dynamics simulations of fracture mechanisms of amorphous silica.",
author = "Krishna Muralidharan and Aditi Mallik and Runge, {Keith A} and Deymier, {Pierre A}",
year = "2006",
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