  Grain boundaries often exhibit ordered atomic structures. Increasing amounts
of evidence have been provided by transmission electron microscopy and
atomistic computer simulations that different stable and metastable grain
boundary structures can occur. Meanwhile, theories to treat them
thermodynamically as grain boundary phases have been developed. Whereas atomic
structures were identified at particular grain boundaries for particular
materials, it remains an open question if these structures and their
thermodynamic excess properties are material specific or generalizable to,
e.g., all fcc metals. In order to elucidate that question, we use atomistic
simulations with classical interatomic potentials to investigate a range of
high-angle [111] symmetric tilt grain boundaries in Ni, Cu, Pd, Ag, Au, Al, and
Pb. We could indeed find two families of grain boundary phases in all of the
investigated grain boundaries, which cover most of the standard fcc materials.
Where possible, we compared the atomic structures to atomic-resolution electron
microscopy images and found that the structures match. This poses the question
if the grain boundary phases are simply the result of sphere-packing geometry
or if material-specific bonding physics play a role. We tested this using
simple model pair potentials and found that medium-ranged interactions are
required to reproduce the atomic structures, while the more realistic material
models mostly affect the grain boundary (free) energy. In addition to the
structural investigation, we also report the thermodynamic excess properties of
the grain boundaries, explore how they influence the thermodynamic stability of
the grain boundary phases, and detail the commonalities and differences between
the materials.
