A new method of estimating grain-boundary energies for arbitrary misorientations and inclination angles was proposed. This was based upon an atomistic approach (molecular statics) using a semi-empirical atomic potential. The method was applied to the calculation of the [110] symmetric tilt boundary energy of pure Al. It was shown that the predicted grain-boundary energy, and its misorientation dependence, were in good agreement with experimental data.

Computation of Grain Boundary Energies. B.J.Lee, S.H.Choi: Modelling and Simulation in Materials Science and Engineering, 2004, 12[4], 621-32