Stability of self-interstitial clusters with C15 Laves phase structure in iron

Abstract

The energetics and stability of self-interstitial clusters with C15 Laves phase structure in iron are investigated by Density Functional Theory (DFT) calculations. First, the properties of bulk C15 are examined. The C15 structure is shown to be mechanically and dynamically stable. Second, the influence of the calculation scheme on the energy difference between C15, ring and loop configurations of di-, tri-, tetra- and octa-interstitial clusters is studied. These calculations confirm that, according to DFT, the C15 structure has by far the lowest energy of all known configurations of tetra- and octa-interstitial clusters in bcc-Fe. © 2014 Elsevier B.V. All rights reserved.