Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces

Choudhury, Samrat; Morgan, Dane; Uberuaga, Blas P.

doi:10.1038/srep06533

Title: Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces

Journal Article · Fri Oct 17 00:00:00 EDT 2014 · Scientific Reports

DOI:https://doi.org/10.1038/srep06533· OSTI ID:1321748

Choudhury, Samrat ^[1]; Morgan, Dane ^[2]; Uberuaga, Blas P. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Wisconsin, Madison, WI (United States)

Electronic structure calculations were performed to study the role of misfit dislocations on the structure and chemistry of a metal/oxide interface. We found that a chemical imbalance exists at the misfit dislocation which leads to dramatic changes in the point defect content at the interface – stabilizing the structure requires removing as much as 50% of the metal atoms and insertion of a large number of oxygen interstitials. The exact defect composition that stabilizes the interface is sensitive to the external oxygen partial pressure. We relate the preferred defect structure at the interface to a competition between chemical and strain energies as defects are introduced.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials at Irradiation and Mechanical Extremes (CMIME); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1321748

Report Number(s):: LA-UR-14-27365

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

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 33 works

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