Implication of site-specific segregation on grain boundary structural transition and deformation response in nanocrystalline Ni-Nb alloy

Abstract

In this study, atomistic simulation technique is utilized to examine the impact of grain boundary (GB) character (disorientation angle), structure (boundary-free volume) and energy (boundary excess energy) on site-specific Nb solute segregation behaviour and structural transition in nanocrystalline (NC) Ni. Further, the role of site-specific solute segregation on deformation response in NC Ni is also studied. Towards this, hybrid Monte Carlo/molecular dynamics simulations is performed to obtain the equilibrium structure in a Ni-Nb binary alloy at 500 K and 1200 K. The spectral nature of GB atoms is explored in NC Ni, and found that the GBs have a skew-normal distribution for excess atomic volume and excess atomic energy. Furthermore, comprehensive segregation energy calculations are performed for each GB site, revealing the preferential affinity of Nb towards GB sites in NC Ni. The study also examined interfacial solute excess for each boundary as a function of GB energy and Voronoi volume. The findings indicate that the GB energy decreased as the solute excess increased, whereas the Voronoi volume demonstrated an increment in response to the solute excess. Moreover, simulations conducted at 1200 K reveal that not all GBs within the microstructure are transformed to amorphous complexions; rather some GBs remain ordered. The simulated tensile tests conducted at 500 K and 1200 K reveal that the strengthening in Ni-Nb enhances with the increase in dopant concentration. Additionally, the simulated shear test conducted at 1200 K shows that the deformation in Ni-5Nb occurs more uniformly than pure NC Ni due to formation of thicker amorphous GBs in the former one.