  We present the results of first-principles calculations of selected
structural and thermodynamic properties of a set of grain boundaries (GBs) in
zirconium, spanning a range of misorientation angles and boundary planes. We
performed plane-wave density functional theory calculations on low-sigma grain
boundaries - five symmetric tilt GBs (STGBs) and three twist GBs; all with
misorientation axes about [0001] and in optimised microscopic configurations -
to gain insight into the associated atomistic structures. From studying the
interface energetics, we found that higher GB excess volumes tended to be
associated with higher GB energies. Furthermore, we examined how the
interplanar spacing, volume per atom, and local atomic coordination at the GB
deviated from equivalent quantities in bulk. We also defined a grain boundary
width according to a threshold value of volume per atom, allowing us to rank
the GBs by their relative thickness. We found the twist GBs to exhibit similar
energetic and structural properties, whereas the STGBs demonstrated more
variation. Our comprehensive analysis demonstrates how all five dimensions of
GB space are crucial in determining properties such as the work of ideal
separation and the length scale over which atoms are perturbed by the presence
of the GB. So that our results can be useful for further investigations, we
have published our data to a public repository (Zenodo). This data includes the
optimised and initial structures, in addition to the computed interface
energetics and structural properties.
