Mechanics of crack initiation, propagation and crack grain boundary interaction in bicrystal silicon using near-tip localized stress calculation

Crack propagation and arrest are important phenomena in polycrystalline silicon. This phenomenon considerably affects the effectiveness of solar cells made up of polycrystalline silicon. To understand the crack propagation in polycrystalline silicon, it is essential to study the bicrystal first. Earlier, crack propagation has been studied in bicrystal materials primarily from the perspective of material behaviour. However, the mechanics part is largely missing. In the present work, crack propagation of bicrystal silicon during uniaxial tension has been studied at the atomistic scale. The silicon bicrystal was formed by joining two single crystals: crystal 1 and crystal 2 of different orientations. Various states like crack initiation, propagation, arrest, re -initiation and crack grain boundary (GB) interaction have been analysed using Stress Intensity Factor (SIF), calculated from the local crack tip virial stress field. Considering the effect of crack tip velocity, the dynamic SIFs at crack propagation state have been converted to the SIF of an equivalent static crack using the generalized expression for anisotropic material. It has been found that for the propagation state, crack propagation continues as long as the equivalent static SIF is greater than the critical SIF (CSIF). In crystal 1, crack propagation is along the low CSIF direction. Therefore, the crack did not change its path and propagated along a straight line. On the other hand, when the crack enters to crystal 2, it follows a zigzag path. Both of these observations have been justified in terms of near -tip calculated SIFs.