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Abstract

Grain boundary properties from atomistic simulations and their use in mechanical modelling of materials Modern structural materials are seldom single crystals, but exhibit a polycrystalline, multiphase, often hierarchical microstructure. Consequently, ”there is not one material property that is unaffected by the presence or absence of grain boundaries.” (A.D. Smith 1996), and the effect of interfaces on the mechanical properties of materials is in fact manyfold.