Various pair interactions based upon pseudopotentials were used to calculate the 0K-energy of simple high-angle grain boundaries. The energies of symmetrical tilt boundaries around (100) and (110) fitted reasonably well the available experimental values for aluminum, with the value lying between 500 and 700mJ/m2; except for the (111) and (113) twins, whose energies were 75 and 180mJ/m2, respectively. Energy cusps were related to the fact that a major part of the boundary energy was associated with core vacancies. A Pick potential seemed to give the best energy results. The 36º 52’ (100) twist boundary had a calculated energy which was comparable to the tilt-boundary one.

Symmetrical High-Angle Tilt Boundary Energy Calculation in Aluminium and Lithium. P.Guyot, J.P.Simon: Physica Status Solidi A, 1976, 38[1], 207-16