“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8235 |
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Moleculardynamicssimulation method was employed to model mode I crackpropagation in plates containing nanoscale clusters of impurities located in the vicinity of the crack tip. The plates and the clusters were considered to have an fcc structure. The interactions between the dissimilar atoms in the plates and clusters were modeled via the many-body SuttonâChen inter-atomic potentials [Sutton, A.P., Chen, J., 1990. Long-range FinnisâSinclair potentials. Philos. Mag. Lett. 61, 139â164], and their extended versions developed for fcc alloys by [Rafii-Tabar, H., Sutton, A.P., 1991. Long-range FinnisâSinclair potentials for fcc metallic alloys. Philos. Mag. Lett. 63, 217â224]. In this paper, two different geometries for the clusters, in the form of a long strip and a cylinder, were considered, and their effects on the critical load and crackpropagation were examined. Before reaching the critical load, the temperature of the system was held constant at 0 K by applying both a simple temperature scaling method and the NoseâHoover thermostat [Rafii-Tabar, H., 2000. Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations. Phys. Rep. 325, 239â310]. The temperature was allowed to evolve, however, during all the subsequent stages of crackpropagation. Velocity Verlet algorithm [Allen, M.P., Tildesley, D.J., 1987. Computer Simulation of Liquids, Clarendon Press] was employed to integrate the equations of motion.
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