It was recalled that the Σ = 11 <011> tilt grain boundary exhibited 2 atomic structures: A and B. At low temperatures, the A-structure was observed in Si and the B structure in Ge. Classical empirical potentials were unable to describe this unexpected difference. Here, the semi-empirical tight-binding method was used, combined with a relaxation method. This led to results which were in agreement with observations.

Relative stability of two structures of the Σ = 11 <011> tilt grain boundary in silicon and germanium J.Chen, A.Hairie, G.Nouet, E.Paumier: Materials Science Forum, 1999, 294-296, 227-30