Molecular-dynamics Study on Crack Growth Behavior Relevant to Crystal Nucleation in Amorphous Metal

In this paper, the internal structure-changes around the crack-tip and the pertinent crack growth behavior in an amorphous metal were studied by a molecular dynamics (MD) simulation. In order to perform a large scale calculation, the domain decomposition method was used for parallel calculation. The...

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Bibliographic Details
Published in:Computer modeling in engineering & sciences 2005-07, Vol.9 (1), p.75-84
Main Authors: Matsumoto, R, Nakagaki, M, Nakatani, A, Kitagawa, H
Format: Article
Language:English
Subjects:
Alpha iron
Computer simulation
Crack opening displacement
Crack propagation
Crack tips
Crystal structure
Crystallization
Crystals
Deformation mechanisms
Domain decomposition methods
Molecular dynamics
Nucleation
Phase transitions
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Summary:In this paper, the internal structure-changes around the crack-tip and the pertinent crack growth behavior in an amorphous metal were studied by a molecular dynamics (MD) simulation. In order to perform a large scale calculation, the domain decomposition method was used for parallel calculation. The Finnis-Sinclair potential for$\alpha$-iron was used to describe the interatomic potential. Computed results show that nano-scaled crystalline phase grows around the crack-tip. The distribution of deformation zones and deformation mechanism are significantly altered. While grains are relatively small, they are not deformed, and the most amorphous-crystal interfaces have a large strain for phase transition. The emission of dislocations from the near crack-tip is observed after the crystal phase covered the crack-tip surfaces. Although CTOD obtained from MD analysis agrees to Dugdale's model very well during the amorphous state, the crack opening behavior changes remarkably after the crystallization.
ISSN:1526-1492
1526-1506
DOI:10.3970/cmes.2005.009.075