First-Principles Study on the Mobility of Screw Dislocations in BCC Iron

Details First-Principles Study on the Mobility of Screw Dislocations in BCC Iron First-Principles Study on the Mobility of Screw Dislocations in BCC Iron

2011-10-20

arxiv.org/abs/1110.4487v4

Physics

Condensed Matter

Materials Science

v1: 25 pages, 16 figures. v2: Title change, Fixed minor typos. v3: Substantially revised. v4: To appear in Acta Mater

Scientific paper

The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the finite size cell used in the first principles method on the energy of a lattice defect was devised to determine the accurate barrier profile. We find that the migration path is close to a straight line which is confined in a $\{110\}$ plane and the Peierls barrier profile is single-humped. This result clarifies a reason that the existing empirical potentials of BCC iron fail to predict the correct mobility path. A line tension model, incorporating these first principles calculation results, is used to predict the kink activation energy to be 0.73 eV in agreement with experiment.

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