A hybrid Monte Carlo molecular dynamics code was applied to the study of grain boundary motion upon annealing of pure Cu, and of Cu with low concentrations of Fe. The hybrid simulations accounted for segregation and precipitation of the low solubility Fe, together with curvature-driven grain boundary motion. Grain boundaries in 2 different systems: a Σ7+U-shaped half-loop grain and a nanocrystalline sample, were found to be pinned in the presence of Fe concentrations which exceeded 3%.

Atomistic Simulations of Grain Boundary Pinning in CuFe Alloys. L.A.Zepeda-Ruiz, G.H.Gilmer, B.Sadigh, A.Caro, T.Oppelstrup, A.V.Hamza: Applied Physics Letters, 2005, 87[23], 231904 (3pp)