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

Research output: Contribution to journalArticle

Authors

Institutes & Expert groups

Documents & links

Abstract

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.

Details

Original languageEnglish
Pages (from-to)858-864
JournalComputational Materials Science
Volume49
Issue number4
DOIs
Publication statusPublished - 1 Oct 2010

Keywords

  • COMPUTER-SIMULATION, DIFFUSION, HELIUM, METALS, IRON

ID: 281921