Table of Content

Open Access

ARTICLE

Molecular Dynamics Simulation of Crack Propagation in Polycrystalline Material

K. Nishimura1, N. Miyazaki2
Kyushu National Industrial Research Institute, Saga, JAPAN.
Kyushu University, Fukuoka, JAPAN.

Computer Modeling in Engineering & Sciences 2001, 2(2), 143-154. https://doi.org/10.3970/cmes.2001.002.143

Abstract

In this paper, we present a classical molecular dynamics algorithm and its implementation on Cray C90 and Fujitsu VPP700. The characters of this algorithm consist in a grid based on the block division of the atomic system and a neighbor list based on the use of a short range potential. The computer program is used for large scale simulations on a Cray C90 and a 32-node VPP700, and measurements of computational performance are reported. Then, we examine the interaction between a crack propagating and a tilt grain boundary under uniaxial tension using this computer program. The Johnson potential for α-Fe is used in these simulations. A structural transition from bcc to hcp induced by hydrostatic stress and brittle crack propagation are observed in a system including a crack whose direction is [010] in the (101) plane. In a system including both the crack and a [110](112) grain boundary which is symmetric and stable, not only the phase transition but also crack propagation is restrained by the grain boundary. In a system including both the crack and a [110](111) grain boundary which is asymmetric and unstable, intergranular crack propagation occurs after the crack tip reaches the grain boundary.

Keywords

Molecular Dynamics, Brittle Fracture, Crack Propagation, Grain Boundary, α-Fe.

Cite This Article

Nishimura, K., Miyazaki, N. (2001). Molecular Dynamics Simulation of Crack Propagation in Polycrystalline Material. CMES-Computer Modeling in Engineering & Sciences, 2(2), 143–154.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
  • 1289

    View

  • 852

    Download

  • 0

    Like

Share Link

WeChat scan