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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.

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Cite This Article

APA Style
Nishimura, K., Miyazaki, N. (2001). Molecular dynamics simulation of crack propagation in polycrystalline material. Computer Modeling in Engineering & Sciences, 2(2), 143-154. https://doi.org/10.3970/cmes.2001.002.143
Vancouver Style
Nishimura K, Miyazaki N. Molecular dynamics simulation of crack propagation in polycrystalline material. Comput Model Eng Sci. 2001;2(2):143-154 https://doi.org/10.3970/cmes.2001.002.143
IEEE Style
K. Nishimura and N. Miyazaki, “Molecular Dynamics Simulation of Crack Propagation in Polycrystalline Material,” Comput. Model. Eng. Sci., vol. 2, no. 2, pp. 143-154, 2001. https://doi.org/10.3970/cmes.2001.002.143



cc Copyright © 2001 The Author(s). Published by Tech Science Press.
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.
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