@Article{cmes.2001.002.143,
AUTHOR = {K.  Nishimura, N.  Miyazaki},
TITLE = {Molecular Dynamics Simulation of Crack Propagation in Polycrystalline Material},
JOURNAL = {Computer Modeling in Engineering \& Sciences},
VOLUME = {2},
YEAR = {2001},
NUMBER = {2},
PAGES = {143--154},
URL = {http://www.techscience.com/CMES/v2n2/24724},
ISSN = {1526-1506},
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.},
DOI = {10.3970/cmes.2001.002.143}
}