February 1, 2005
Journal Article

Migration and Directional Change of Interstitial Clusters in a-Fe: Searching for Transition States by the Dimer Method

Abstract

The interstitial clusters produced by cascades in metals have very high mobility and exhibit thermally activated, one-dimensional glide along the crowdion direction, as revealed by molecular dynamics (MD) simulations. Only small interstitial clusters ( directions, as seen in MD simulations. Small clusters change their direction by a fragment mechanism involving rotation of each crowdion into and out of the dumbbell configuration, whereas the directional change for larger clusters is a two-step process consisting of translation along a direction and rotation into an equivalent direction. The mechanism of changing direction for a tri-interstitial cluster is also investigated using MD simulations.

Revised: October 25, 2005 | Published: February 1, 2005

Citation

Gao F., H.L. Heinisch, R.J. Kurtz, Y.N. Osetsky, and R.G. Hoagland. 2005. Migration and Directional Change of Interstitial Clusters in a-Fe: Searching for Transition States by the Dimer Method. Philosophical Magazine. Structure and Properties of Condensed Matter 85, no. 4-7:619-627. PNNL-SA-39878.