A Computer Simulation Study of Grain Boundaries in FCC Gamma — Iron and Their Interactions with Point Defects
The atomic structure near tilt grain boundaries in gamma-iron was determined through the discrete lattice studies. Regions of good and bad fit were apparent. The extent of the strain fields was determined. Calculated energies of high-angle, low-angle, and coincidence-site grain boundaries agree with measured values. The influence of grain boundaries on the formation and migration energies of vacancies was found to be very directional. The effects of carbon atoms on grain-boundary structure were studied. A “healing” of the grain-boundary structure was found to occur with one carbon atom in a misfit region. Migration energies of carbon impurities in and to a boundary were calculated.
The GRAINS code in quasidynamic and fully dynamic modes using Johnson’s potentials produced these results. Graphical computer output provided useful visual descriptions of grain-boundary morphology.
KeywordsImpurity Atom Perfect Crystal Migration Energy Tilt Boundary Vacancy Formation Energy
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