Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9818392 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2005 | 4 Pages |
Abstract
By fitting a potential of modified Finnis-Sinclair type to the thermal expansion of ferromagnetic Fe and paramagnetic Cr, stability of the ã1Â 1Â 0ã self-interstitial atom is obtained. The resulting potentials are relatively hard, yielding high SIA formation energies. Less hard potentials give lower interstitial formation energy, but predict too small thermal expansion. We also show that the formation energy of the ã1Â 1Â 1ã SIA depends on distances in-between the 2nd and 3rd neighbour. By raising the value of the pair potential in this region, the energy difference with respect to the ã110ã configuration calculated with VASP in the PAW approximation can be reproduced.
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Authors
Janne Wallenius, Pär Olsson, Christina Lagerstedt,