First-principles study of point defects at a semicoherent interface

E Metsanurk and A Tamm and A Caro and A Aabloo and M Klintenberg, SCIENTIFIC REPORTS, 4, 7567 (2014).

DOI: 10.1038/srep07567

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. We give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

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