Simulation of crack propagation with (molecular dynamics+micromechanics) model. (1st Report, Proposal and examination of a new model)

Hirosi Noguchi, Yoshiyuki Furuya

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Molecular dynamics is applicable for only a small region of simulation. To simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model in which molecular dynamics is combined with micromechanics. We apply a molecular dynamics model to the crack tip region and apply a micromechanics model to the surrounding region. Problems exist at the boundary. In this study, we solve the boundary problems and develop a method for combining molecular dynamics with micromechanics. We make possible the simulation of the process of crack propagation and dislocation increase. In order to examine the validity of this model, we use a-iron in simulation. If the proposed model is valid, stress and displacement must vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our results show that the two parameters vary continuously across the boundary.

Original languageEnglish
Pages (from-to)725-731
Number of pages7
JournalNippon Kikai Gakkai Ronbunshu, A Hen/Transactions of the Japan Society of Mechanical Engineers, Part A
Volume63
Issue number608
DOIs
Publication statusPublished - Jan 1 1997

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Micromechanics
Molecular dynamics
Crack propagation
Continuum mechanics
Crack tips
Dynamic models
Iron

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

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abstract = "Molecular dynamics is applicable for only a small region of simulation. To simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model in which molecular dynamics is combined with micromechanics. We apply a molecular dynamics model to the crack tip region and apply a micromechanics model to the surrounding region. Problems exist at the boundary. In this study, we solve the boundary problems and develop a method for combining molecular dynamics with micromechanics. We make possible the simulation of the process of crack propagation and dislocation increase. In order to examine the validity of this model, we use a-iron in simulation. If the proposed model is valid, stress and displacement must vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our results show that the two parameters vary continuously across the boundary.",
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