Computer simulations were made of symmetrical tilt grain boundaries of types Σ5 [100](012) and Σ5 [100](013). The energy of the boundary was calculated by constructing a γ-surface using empirical Morse central-force potentials. It was shown that the grain boundaries had several steady-states; one of which was stable while the other was metastable. These states differed with regard to the energy and atomic structure of the boundary. It was shown that grain boundaries in model coincidence-site lattices were unstable, and that stabilization was achieved by additional displacement along some vector in the plane of the defect.

Computer Modelling of Grain Boundaries in Ni3Al. Starostenkov, M.D., Demyanov, B.F., Kustov, S.L., Sverdlova, E.G., Grakhov, E.L.: Computational Materials Science, 1999, 14[1-4], 146-51. See also: Physics of Metals and Metallography, 1998, 85[5], 530-5 and Computational Materials Science, 1998, 10[1-4], 436-9