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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 Lab. (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 = {2014},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
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Citation Metrics:
Cited by: 12 works
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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
journal, April 2017


Influence of Chemistry and Misfit Dislocation Structure on Dopant Segregation at Complex Oxide Heterointerfaces
journal, September 2018


Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations
journal, June 2019


Vacancy assisted He-interstitial clustering and their elemental interaction at fcc-bcc semicoherent metallic interface
journal, March 2018


Structural modifications due to interface chemistry at metal-nitride interfaces
journal, November 2015


Impact of iodine antisite (I Pb ) defects on the electronic properties of the (110) CH 3 NH 3 PbI 3 surface
journal, October 2018


Semicoherent oxide heterointerfaces: Structure, properties, and implications
journal, October 2019