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Updated: Apr 19, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
First-principles study of point defects at a semicoherent interface
E Metsanurk1, A Tamm2, A Caro3
1Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
Abstract:
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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