The formation of stable interstitial configurations in the {11•1}, {11•2}, {10•1} and {10•2} twin boundaries of hexagonal close-packed metals was studied by means of computer simulation. The crystals were modelled by using a pair potential for crystals with a nearly ideal c/a ratio, or a many-body potential for Ti. It was found that the twin boundary gave rise to stable interstitial configurations which exhibited a high binding energy. Such configurations were not found in the perfect lattice, and were highly dependent upon the twin crystallography. The variation in twin-interstitial binding energy as a function of the defect-interface distance also depended upon the twin structure. These features were essentially the same when using either potential, in the case of {11•1} and {11•2} twins. Differences were observed between the 2 potentials in the case of the {10•1} and {10•12} twin boundaries.

N.De Diego, D.J.Bacon: Modelling and Simulation in Materials Science and Engineering, 1995, 3[6], 797-810