Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries

Abstract: Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85, 144104 (2012)]. On the other hand, atomistic computer simulations have recently discovered phase transformations in high-angle GBs in metals [Frolov et al., arXiv:1211.1756v2 (2013)]. In this paper we report on atomistic simulations of Ag diffusion and segregation in two different structural phases of the Cu {\Sigma}5 (310) GB which transform to each other with temperature. The obtained excellent agreement with the experimental data validates the hypothesis that the unusual diffusion behavior seen in the experiment was caused by a phase transformation. The simulations also predict that the low-temperature GB phase exhibits a monolayer segregation pattern while the high-temperature phase features a bilayer segregation. Together, the simulations and experiment provide the first convincing evidence for the existence of structural phase transformations in high- angle metallic GBs and demonstrate the possibility of their detection by GB diffusion measurements and atomistic simulations.