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Segregation of impurities to grain boundaries plays an important role in boththe stability and macroscopic behavior of polycrystalline materials. Theresearch objective in this work is to better characterize the energetics andlength scales involved with the process of solute and impurity segregation tograin boundaries. Molecular dynamics simulations are used to calculate thesegregation energies for carbon within multiple grain boundary sites over adatabase of 125 symmetric tilt grain boundaries in Fe. The simulation resultsshow that the majority of atomic sites near the grain boundary have segregationenergies lower than in the bulk. Moreover, depending on the boundary, thesegregation energies approach the bulk value approximately 5-12 \AA\ away fromthe center of the grain boundary, providing an energetic length scale forcarbon segregation. A subsequent data reduction and statistical representationof this dataset provides critical information such as about the meansegregation energy and the associated energy distributions for carbon atoms asa function of distance from the grain boundary, which quantitatively informshigher scale models with energetics and length scales necessary for capturingthe segregation behavior of impurities in Fe. The significance of this researchis the development of a methodology capable of ascertaining segregationenergies over a wide range of grain boundary character (typical of thatobserved in polycrystalline materials), which herein has been applied to carbonsegregation in a specific class of grain boundaries in iron.

Quantifying the Energetics and Length Scales of Carbon Segregation to Fe Symmetric Tilt Grain Boundaries Using Atomistic Simulations