The plane-wave pseudopotential method was used to carry out density functional theory calculations for 2 boundaries which had previously been studied by using the embedded atom method and high-resolution transmission electron microscopy. These were a  = 11 (113) 129 symmetrical boundary and a  = 3 (112) twin boundary. The density functional theory results confirmed that the embedded atom method provided a good description of the structural properties. However, the density functional theory grain boundary energies were twice as large as the embedded atom method values. This was consistent with discrepancies which had previously been found for (111) stacking faults in Al. In addition, 2 sources of instability were identified in the conjugate gradient algorithm which was used to perform the plane-wave pseudopotential calculations.

A.F.Wright, S.R.Atlas: Physical Review B, 1994, 50[20], 15248-60