Consistent embedding: A multi-scale approach to brittle fracture

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A method for the construction of multi-scale hierarchies that capture the behavior of more computationally demanding, accurate methods at larger length and longer time scales is presented. Consistent embedding, which provides a framework for building such multi-scale hierarchies is defined and applied to both a serial and concurrent multi-scale illustration. The failure of a 108-atom silica nanorod provides the test example for the consistent embedding hierarchies and it is shown that the concurrently modeled composite system behaves according to the more accurate quantum chemical method. A further illustration of the utility of molecular dynamics is the determination of the initiating event in brittle fracture of amorphous silica.

Original languageEnglish (US)
Title of host publicationMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Pages268-275
Number of pages8
StatePublished - Dec 1 2011
EventMaterials Science and Technology Conference and Exhibition 2011, MS and T'11 - Columbus, OH, United States
Duration: Oct 16 2011Oct 20 2011

Publication series

NameMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
Volume1

Other

OtherMaterials Science and Technology Conference and Exhibition 2011, MS and T'11
CountryUnited States
CityColumbus, OH
Period10/16/1110/20/11

Keywords

  • Consistent embedding
  • Molecular dynamics
  • Multi-scale modeling
  • Quantum chemistry

ASJC Scopus subject areas

  • Materials Science(all)

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  • Cite this

    Runge, K., Muralidharan, K., & Deymier, P. (2011). Consistent embedding: A multi-scale approach to brittle fracture. In Materials Science and Technology Conference and Exhibition 2011, MS and T'11 (pp. 268-275). (Materials Science and Technology Conference and Exhibition 2011, MS and T'11; Vol. 1).