Dislocation Emission at the Silicon/Silicon Nitride Interface: A Million Atom Molecular Dynamics Simulation on Parallel Computers

Abstract

Mechanical behavior of the Si(111)/Si(3)N4(0001) interface is studied using million atom molecular dynamics simulations. At a critical value of applied strain parallel to the interface, a crack forms on the silicon nitride surface and moves toward the interface. The crack does not propagate into the silicon substrate; instead, dislocations are emitted when the crack reaches the interface. The dislocation loop propagates in the (1; 1;1) plane of the silicon substrate with a speed of 500 (+/-100) m/s. Time evolution of the dislocation emission and nature of defects is studied.