Dimensionality of interstitial He migration in <1 1 0 > tilt grain boundaries in alpha-Fe

    Research outputpeer-review


    In this work we study the migration of an interstitial helium atom in different tilt grain boundaries in alpha-Fe, with the misorientation angle varying in the range 26-141 degrees. Systematic molecular statics and molecular dynamics simulations were performed to characterize the interaction of He with the core of the grain boundaries (GB) and to estimate the diffusion coefficient, migration mechanism and effective migration energy. The simulations were performed in the temperature range 300-1000K, applying a recently proposed set of interatomic potentials for Fe-He system by Juslin et al., specially fitted to the properties of He in bulk Fe.
    Original languageEnglish
    Pages (from-to)858-864
    JournalComputational Materials Science
    Issue number4
    StatePublished - 1 Oct 2010

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