By using a combination of first-principles and embedded-atom techniques, calculations were made of the structure and energy of compression twin boundaries in these hexagonal close-packed metals. The calculations were a test of classical nucleation theory, which predicted that the energy of these structures controlled the nucleation rate. The present results contradicted this prediction in that the {11•2} twin boundary, which was prevalent at low temperatures, was significantly higher in energy than the competing {10•1} twin which formed only at higher temperatures.

J.R.Morris, Y.Y.Ye, K.M.Ho, C.T.Chan, M.H.Yoo: Philosophical Magazine A, 1995, 72[3], 751-63