First-principles study of point defects at a semicoherent interface

Metsanurk, E.; Tamm, A.; Caro, A.; Aabloo, A.; Klintenberg, M.

doi:10.1038/srep07567

First-principles study of point defects at a semicoherent interface

Journal Article · Thu Dec 18 23:00:00 EST 2014 · Scientific Reports

DOI:https://doi.org/10.1038/srep07567· OSTI ID:1259290

Metsanurk, E. ^[1]; Tamm, A. ^[2]; Caro, A. ^[3]; Aabloo, A. ^[2]; Klintenberg, M. ^[1]

Uppsala Univ. (Sweden)
Univ. of Tartu, Tartu (Estonia)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, 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. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE; European Union (EU)

OSTI ID:: 1259290

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 4; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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