Abstract
Embedded atom method (EAM) simulations of the structure of grain boundaries in hexagonal metals are presented. The simulations use recently developed interatomic potentials for Ti and Co. Structures were calculated for various symmetrical tilt boundaries with the [1¯100] tilt axis. The structures obtained for both metals are very similar. The energies for the Co boundaries are higher than those for Ti by a factor of 2. The structural unit model was applied to the computed grain-boundary structures in these hexagonal materials. As in cubic materials, the structural unit model can describe a series of symmetrical tilt coincident boundaries. In addition, when the coincidence ratio in the grain-boundary plane varies with thec/a ratio, a structural unit-type model can describe the variation of grain-boundary structure withc/a ratio. This model is adequate for describing series of symmetrical tilt boundaries with the grain-boundary plane oriented perpendicular to a fixed crystallographic direction and varyingc/a ratios. For the structures of the so-called near coincident boundaries that appear in these materials, it was concluded that near coincident boundaries behave similarly to exact coincidence boundaries if there is a coincident periodic structure in the grain-boundary plane. This may occur even without a three-dimensional (3-D) coincident site lattice.
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Farkas, D. Grain-boundary structures in hexagonal materials: Coincident and near coincident grain boundaries. Metall Mater Trans A 25, 1337–1346 (1994). https://doi.org/10.1007/BF02665467
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DOI: https://doi.org/10.1007/BF02665467