Computation of grain boundary energies

Abstract

A new method of computing grain boundary energies for arbitrary misorientation and inclination angles has been proposed, based on an atomistic approach (molecular statics) using a semi-empirical atomic potential (2NN MEAM). The procedure was applied to computation of the [ 110] symmetric tilt boundary energy of pure Al. It is shown that the computed grain boundary energy and especially its misorientation dependence are in good agreement with the information in the experimental literature. The probable sources and amounts of computation error and the applicability to the computation of inter-phase interface boundary energy are also discussed.