A method of seamlessly combining a crack tip molecular dynamics enclave with a linear elastic outer domain in simulating elastic-plastic crack advance

H. Noguchi, Y. Furuya

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Molecular dynamics is applicable only to an extremely small region of simulation. In order to simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model where molecular dynamics is combined with micromechanics. In this model, we apply molecular dynamics to the crack tip region and apply micromechanics to the surrounding region. Serious problems exist at the boundary between the two regions. In this study, we manage to solve these problems, and make possible the simulation of the process of crack propagation at the atomic level. In order to examine the validity of this model, we use α-iron for simulation. If the present model is valid, stress and displacement should vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our model exhibits just such behavior.

Original languageEnglish
Pages (from-to)309-329
Number of pages21
JournalInternational Journal of Fracture
Volume87
Issue number4
DOIs
Publication statusPublished - Jan 1 1997

Fingerprint

Crack Tip
Molecular Dynamics
Crack tips
Molecular dynamics
Plastics
Crack
Micromechanics
Cracks
Continuum mechanics
Simulation
Model
Crack propagation
Continuum Mechanics
Crack Propagation
Iron
Vary
Valid
Necessary

All Science Journal Classification (ASJC) codes

  • Computational Mechanics
  • Modelling and Simulation
  • Mechanics of Materials

Cite this

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AB - Molecular dynamics is applicable only to an extremely small region of simulation. In order to simulate a large region, it is necessary to combine molecular dynamics with continuum mechanics. Therefore, we propose a new model where molecular dynamics is combined with micromechanics. In this model, we apply molecular dynamics to the crack tip region and apply micromechanics to the surrounding region. Serious problems exist at the boundary between the two regions. In this study, we manage to solve these problems, and make possible the simulation of the process of crack propagation at the atomic level. In order to examine the validity of this model, we use α-iron for simulation. If the present model is valid, stress and displacement should vary continuously across the boundary between the molecular dynamics region and the micromechanics region. Our model exhibits just such behavior.

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