On the structure of high-angle (110) CSL twist boundaries in f.c.c. metals

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Abstract
The discrete-lattice approach using computer-simulation techniques and an empirical interatomic potential for copper has been used to investigate the structure and energy of the [Sgrave] = 3 and [Sgrave] = 9 coincidence site lattice (1 10) twist boundaries. These have misorientations of 70.5° and 38.9° respectively and are the leading members of two families of boundaries. It is found that for each of these families four distinct highly symmetric structures may arise, three of which involve relative translations of the two grains parallel to the interface. However, when long-range strains are eliminated by allowing appropriate volume increases, low-symmetry structures are found to have marginally the lowest energies. This contrasts with earlier results on (001) twist boundaries where high-symmetry structures are preferred. The implications of the results for experimental studies of grain boundary dislocations are discussed briefly.