Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces
Abstract
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.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Wisconsin, Madison, WI (United States)
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE
- OSTI Identifier:
- 1321748
- Report Number(s):
- LA-UR-14-27365
Journal ID: ISSN 2045-2322
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 4; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Composites; Electronic structure; Structural properties
Citation Formats
Choudhury, Samrat, Morgan, Dane, and Uberuaga, Blas P. Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces. United States: N. p., 2014.
Web. doi:10.1038/srep06533.
Choudhury, Samrat, Morgan, Dane, & Uberuaga, Blas P. Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces. United States. https://doi.org/10.1038/srep06533
Choudhury, Samrat, Morgan, Dane, and Uberuaga, Blas P. 2014.
"Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces". United States. https://doi.org/10.1038/srep06533. https://www.osti.gov/servlets/purl/1321748.
@article{osti_1321748,
title = {Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces},
author = {Choudhury, Samrat and Morgan, Dane and Uberuaga, Blas P.},
abstractNote = {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.},
doi = {10.1038/srep06533},
url = {https://www.osti.gov/biblio/1321748},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 4,
place = {United States},
year = {Fri Oct 17 00:00:00 EDT 2014},
month = {Fri Oct 17 00:00:00 EDT 2014}
}
Web of Science
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