Grain boundaries

Effect to the electronic structure

Grain boundaries can cause failure mechanically by embrittlement through solute segregation (see Hinkley Point A nuclear power station) but they also can detrimentally affect the electronic properties. In metal oxides it has been shown theoretically that at the grain boundaries in Al₂O₃ and MgO the insulating properties can be significantly diminished. Using density functional theory computer simulations of grain boundaries have shown that the band gap can be reduced by up to 45%. In the case of metals grain boundaries increase the resistivity as the size of the grains relative to the mean free path of other scatters becomes significant.