Restructuring of emergent grain boundaries at free surfaces – an interplay between core stabilization and elastic stress generation

Scanning tunneling microscopy and numerical calculations are used to study the structure and relaxation of grain boundaries at the surface of planar nanocrystalline copper (111) films and bicrystals. We show that the strong energetic preference for boundary cores to lie along close-packed planes introduces a restructuring that rotates adjoining grains and generates elastic stresses in the triple junction region. The interplay of this stress field and the core stabilization determines the length scale of the restructuring and controls the shape and magnitude of the displacement field around the triple junction. Depending on the in-plane angle, restructured boundaries can extend to depths of ~ 15 nm with the associated elastic stress fields extending to even greater depths. These results point to a new mechanism of boundary relaxation at surfaces that is expected to play an important role in grain coalescence and stress evolution in growing films.

Influence of Interface Proximity on Precipitation Thermodynamics

The formation of coherent precipitates is often accompanied by large elastic mismatch stresses, which suppress phase separation. We discuss the presence of interfaces as a mechanism for stress relaxation, which can lead to preferred zones of precipitation. In particular, we discuss the proximity of free surfaces and shear-coupled grain boundaries, for which we can obtain a substantial local energy reduction and predict the influence on the local precipitation thermodynamics. The latter case is accompanied by morphological changes of the grain boundary, which are less suitable for large-scale descriptions. For that purpose, we develop an effective description through an elastic softening inside the grain boundary and map the microscopic grain boundary relaxation to a mesoscopic elastic and phase field model, which also allows generalizing the description to multi-phase situations.