Structure and Energy of Grain Boundaries in Metals

The investigation of structure-property correlations is a rather complex endeavor not only because interfacial Systems are intrinsically inhomogeneous, with chemical composition and physical properties differing from the surrounding bulk material, but also since three different aspects of the geometrical structure are involved — namely the macroscopic, microscopic, and atomic structures. As outlined in the Guest Editors' introduction, in addition to the choice of the materials which form the interface, five macroscopic and three microscopic degrees of freedom (DOFs) are needed to characterize a single bicrystalline interface. The importance of the atomic structure at the interface as well as the local interfacial chemistry, extrinsic (i.e., impurity segregation) or intrinsic (for example, via interfacial reactions or space-charge phenomena), greatly add to the task's complexity. Grain boundaries (GBs) in pure metals represent ideal model Systems for investigating the strictly geometrical aspects of structure-property correlations for the following three reasons. First, the complexity due to the myriad of possible choices of materials combinations forming the interface is avoided, enabling a focus on the different roles of the three distinct geometrical aspects of the structure. Second, because GBs are bulk interfaces, dimensional interface parameters (such as the modulation wavelength in strained-layer superlattices, or the thickness of epitaxial layers) do not enter into the problem. Finally, the GB energy is thought to play a central role in various GB properties, such as impurity segregation, GB mobility and fracture, GB diffusion and cavitation, to name a few. A better understanding of the correlation between the structure and energy of GBs, therefore, promises to offer insights into more complex structure-property correlations, as well.