Grain Boundary Modeling

All structures tend to reach a minimum energy configuration; a perfect single crystal, for example, is the illustration of such configuration. However, the former structure with very low internal energy may not be suitable for all domains of application. Indeed, depending on the desired performance, the introduction of defects into a perfect microstructure can prove advantageous. Doped silicon plates and doped ceramics are good examples of the possible ameliorations resulting from the presence of defects in a material. Similarly to dopants, grain boundaries can lead to improved materials response. In general, grain boundaries provide barriers to the motion of dislocations within a grain – this in turns leads to a more pronounced hardening – and can also act as barrier to crack propagation, which can improve the materials’ ductility.