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Title: 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:
 [1];  [2];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. 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}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 33 works
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Works referenced in this record:

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Works referencing / citing this record:

Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces
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Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations
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Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten
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Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms
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