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Crack propagation of silicon by hybrid tight-binding molecular dynamics

: Shibutani, Y.; Hori, N.; Ogata, S.; Gumbsch, P.

Ghoniem, N.M.:
Second International Conference on Multiscale Materials Modeling, MMM-II . Conference Proceedings
Los Angeles, Calif., 2004
International Conference on Multiscale Materials Modeling (MMM) <2, 2004, Los Angeles/Calif.>
Fraunhofer IWM ()
crack propagation; quasicrystal; molecular dynamic

Highly strained crack-tip fiel of silicon is analyzed using hybridized computational scheme coupling with the order N tight-binding (TB) method and the empirical modified Tersoff potential. The modeling on the treatment of so-called ghost forces description in the whole system is formulated. In order to eliminate the initial residual stresses due to mismatching the equilibrium properties between t wo schemes, the empirical Tersoff potential parameter set is refitted by the simulated annealing method. Inspecting numerical conformity of the coupling region, it is applied to solve the crack propagation problem in silicon to discuss the effect of the boundary constraints to the anoisotropic propagation on the (110) crack surface dependent on the crack propagation direction.