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Computer Simulation of Fe Diffusion in Liquid Al and along Al Grain Boundaries

TitleComputer Simulation of Fe Diffusion in Liquid Al and along Al Grain Boundaries
Publication TypeBook Chapter
Year of Publication2011
AuthorsMendelev MI, Rodin AO, Bokstein BS
EditorBokstein BS, Rodin AO, Straumal BB
Book TitleGrain Boundary Diffusion, Stresses and Segregation, DSS 2010 Moscow
Volume309-310
Pages223-230
Series TitleDefect and Diffusion Forum
ISBN Number1012-0386
Accession NumberWOS:000291709300026
Abstract

We performed molecular dynamics simulation of diffusion along symmetric < 100 > Sigma 5 and < 111 > Sigma 7 and one non-symmetric < 100 > Sigma 5 tilt grain boundaries in Al in the presence of Fe impurities. The simulation results are in reasonable agreement with available experimental data. The addition of Fe considerably decreases both Al and Fe diffusivities and increases the activation energy for diffusion. The simulation data indicate that the mechanism of diffusion is different in different grain boundaries. The diffusion along < 100 > Sigma 5 grain boundaries reminds that in liquid alloys.
DOI10.4028/www.scientific.net/DDF.309-310.223