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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:
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. doi:10.1038/srep06533.
Choudhury, Samrat, Morgan, Dane, and Uberuaga, Blas P. Fri . "Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces". United States. doi: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},
journal = {Scientific Reports},
number = ,
volume = 4,
place = {United States},
year = {2014},
month = {10}
}

Journal Article:
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Cited by: 12 works
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    Works referencing / citing this record:

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

    • Dholabhai, Pratik P.; Uberuaga, Blas P.
    • Advanced Theory and Simulations, Vol. 2, Issue 9
    • DOI: 10.1002/adts.201900078

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

    • Dholabhai, Pratik P.; Uberuaga, Blas P.
    • Advanced Theory and Simulations, Vol. 2, Issue 9
    • DOI: 10.1002/adts.201900078