Sixteen [001] twist boundaries, which spanned a wide range of misorientation angles, were investigated at 0K by using molecular dynamics and Monte Carlo techniques within the framework of the coincident-site lattice approach. It was found that the grain boundary energies varied smoothly as a function of misorientation angle, and could be described satisfactorily by formulae which were based upon dislocation theory. The equilibrium volume expansion at the grain boundary and the relaxations parallel to, and normal to, the grain boundary (when plotted against the misorientation angle) all exhibited Read-Shockley behavior. The energies of the unrelaxed grain boundaries were essentially independent of the misorientation angle. The structure of the low-angle grain boundaries was in agreement with theoretical predictions. The relaxation parallel to the boundary acted in a complementary manner, to the relaxation normal to it, so as to fix the destroyed stacking at the grain boundary that was due to twist.

A.J.Patrinos, I.P.Antoniades, G.L.Bleris: Physical Review B, 1995, 52[13], 9291-9