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Title: Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations

Abstract

Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi-coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi-coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Thus, it is critical to understand the atomic-scale structure of semi-coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state-of-the-art experiments have reported emergent phenomena at semi-coherent oxide heterostructures, wherein misfit dislocations play a crucial role. Yet, their atomic-scale and nanoscale structure is not always discernable from experiments. Because of large system sizes, computational studies dedicated to examining misfit dislocations in semi-coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic-scale structure of misfit dislocations in semi-coherent oxide heterostructures and motivate future computational efforts.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Rochester Inst. of Technology, NY (United States)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1561082
Alternate Identifier(s):
OSTI ID: 1529432
Report Number(s):
LA-UR-19-23639
Journal ID: ISSN 2513-0390
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
Journal Volume: 2; Journal Issue: 9; Journal ID: ISSN 2513-0390
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; misfit dislocations; molecular dynamics; semi‐coherent oxide interfaces; strain thin films

Citation Formats

Dholabhai, Pratik P., and Uberuaga, Blas P. Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations. United States: N. p., 2019. Web. doi:10.1002/adts.201900078.
Dholabhai, Pratik P., & Uberuaga, Blas P. Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations. United States. doi:10.1002/adts.201900078.
Dholabhai, Pratik P., and Uberuaga, Blas P. Mon . "Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations". United States. doi:10.1002/adts.201900078.
@article{osti_1561082,
title = {Beyond Coherent Oxide Heterostructures: Atomic-Scale Structure of Misfit Dislocations},
author = {Dholabhai, Pratik P. and Uberuaga, Blas P.},
abstractNote = {Nanoscale design of complex oxide heterostructures and thin films is imperative as they have significant promise in novel technological applications. A coherent interface is formed in oxide heterostructures with small mismatches, and the lattice mismatch is completely compensated by elastic strain. In semi-coherent oxide heterostructures, when an epitaxial layer is grown on the substrate above the critical thickness of the film, misfit dislocations are formed to mitigate the strain between the two materials with dissimilar lattice constants. Key properties of semi-coherent oxide heterostructures are influenced or even controlled by the presence of misfit dislocations. Thus, it is critical to understand the atomic-scale structure of semi-coherent oxide heterostructures, specifically the structure of misfit dislocations that are ubiquitous at such heterointerfaces. Numerous state-of-the-art experiments have reported emergent phenomena at semi-coherent oxide heterostructures, wherein misfit dislocations play a crucial role. Yet, their atomic-scale and nanoscale structure is not always discernable from experiments. Because of large system sizes, computational studies dedicated to examining misfit dislocations in semi-coherent oxide heterostructures are still in their infancy. This review aims to summarize the recent advancements and challenges involved in computational studies elucidating the atomic-scale structure of misfit dislocations in semi-coherent oxide heterostructures and motivate future computational efforts.},
doi = {10.1002/adts.201900078},
journal = {Advanced Theory and Simulations},
issn = {2513-0390},
number = 9,
volume = 2,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
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