Direct simulation of ion-beam-induced stressing and amorphization of silicon

Using molecular dynamics (MD) simulation, the authors investigate the mechanical response of silicon to high dose ion-irradiation. The authors employ a realistic model to directly simulate ion beam induced amorphization. Structural properties of the amorphized sample are compared with experimental data and results of other simulation studies. The authors find the behavior of the irradiated material is related to the rate at which it can relax. Depending upon the ability to deform, the authors observe either the generation of a high compressive stress and subsequent expansion of the material, or generation of tensile stress and densification. The authors note that statistical material properties, such as radial distribution functions are not sufficient to differentiate between the different densities of the amorphous samples. For any reasonable deformation rate, the authors observe an expansion of the target upon amorphization in agreement with experimental observations. This is in contrast to simulations of quenching which usually result in a denser structure relative to crystalline Si. The authors conclude that although there is substantial agreement between experimental measurements and simulation results, the amorphous structures being investigated may have fundamental differences; the difference in density can be attributed to local defects within the amorphous network. Finally the authors show that annealing simulations of their amorphized samples can lead to a reduction of high energy local defects without a large scale rearrangement of the amorphous network. This supports the proposal that defects in a-Si are analogous to those in c-Si.