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Molecular dynamics simulation for microfracture behavior of material

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Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of solid materials in actual size material. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate the large scale material behavior.

In this paper, a 2-dimensional numerical approach using quasimolecular dynamics has been performed to simulate the crack initiation and propagation behavior of a Cu-plate subjected to uniform bending. The bending simulation of the Cu-plate has clarified the effects of aspect ratio and the existence of surface imperfection upon the fracture behavior of the specimen.

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Correspondence to Young-suk Kim.

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Kim, Y., Park, J. Molecular dynamics simulation for microfracture behavior of material. KSME International Journal 12, 388–395 (1998).

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Key Words

  • Bending Deformation
  • Crack Propagation
  • Molecular Dynamics