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Molecular dynamics simulation and interface defect theory are used to determine the relaxed equilibrium atomic structures of symmetric tilt grain boundaries (STGBs) in hexagonal close-packed (hcp) crystals with a \( [0\bar{1}10] \) tilt axis. STGBs of all possible rotation angles θ from 0 deg to 90 deg are found to have an ordered atomic structure. They correspond either to a coherent, defect-free boundary or to a tilt wall containing an array of distinct and discrete intrinsic grain boundary dislocations (GBDs). The STGBs adopt one of six base structures, \( P_{B}^{(i)} \), i = 1, …, 6, and the Burgers vector of the GBDs is related to the interplanar spacing of the base structure on which it lies. The base structures correspond to the basal plane (θ = 0 deg, \( P_{B}^{(1)} \)); one of four minimum-energy, coherent boundaries, \( (\bar{2}111),\;(\bar{2}112),\;(\bar{2}114) \), and \( (\bar{2}116)\;\left( {P_{B}^{(2)} - P_{B}^{(5)} } \right) \); and the \( \left( {11\bar{2}0} \right) \) plane (θ = 90 deg, \( P_{B}^{(6)} \)). Based on these features, STGBs can be classified into one of six possible structural sets, wherein STGBs belonging to the same set i contain the same base boundary structure \( P_{B}^{(i)} \) and an array of GBDs with the same Burgers vector \( b_{\text{GB}}^{(i)} \), which vary only in spacing and sign with θ. This classification is shown to apply to both Mg and Ti, two metals with different c/a ratios and employing different interatomic potentials in simulation. We use a simple model to forecast the misorientation range of each set for hcp crystals of general c/a ratio, the predictions of which are shown to agree well with the molecular dynamics (MD) simulations for Mg and Ti.

Atomic Structures of $$ [0\bar{1}10] $$ Symmetric Tilt Grain Boundaries in Hexagonal Close-Packed (hcp) Crystals