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Title: Impact of segregation energetics on oxygen conductivity at ionic grain boundaries

Abstract

In pursuit of whether nanocrystallinity could lead to higher anion conductivity, research has revealed contradicting results exposing the limited understanding of point defect energetics at grain boundaries (GBs)/interfaces. Furthermore, by disentangling and addressing key GB energetics issues, i.e., segregation, migration and binding energies of oxygen vacancies in the presence and absence of dopants at the GBs, and the segregation energetics of dopants, we elucidate, using atomic simulations of doped ceria, that dopant segregation is the key factor leading to degradation of oxygen conductivity in nanocrystalline materials. Finally, a framework for designing enhanced conducting nanocrystalline materials is proposed where the focus of doping strategies shifts from bulk to segregation at GBs.

Authors:
 [1];  [2];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Materials Science and Engineering
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1115378
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 2; Journal Issue: 6; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Ceria; Grain Boundaires; Segregation; Oxygen Conductivity

Citation Formats

Aidhy, Dilpuneet S., Zhang, Yanwen, and Weber, William J. Impact of segregation energetics on oxygen conductivity at ionic grain boundaries. United States: N. p., 2014. Web. doi:10.1039/c3ta14128d.
Aidhy, Dilpuneet S., Zhang, Yanwen, & Weber, William J. Impact of segregation energetics on oxygen conductivity at ionic grain boundaries. United States. doi:10.1039/c3ta14128d.
Aidhy, Dilpuneet S., Zhang, Yanwen, and Weber, William J. Sat . "Impact of segregation energetics on oxygen conductivity at ionic grain boundaries". United States. doi:10.1039/c3ta14128d.
@article{osti_1115378,
title = {Impact of segregation energetics on oxygen conductivity at ionic grain boundaries},
author = {Aidhy, Dilpuneet S. and Zhang, Yanwen and Weber, William J.},
abstractNote = {In pursuit of whether nanocrystallinity could lead to higher anion conductivity, research has revealed contradicting results exposing the limited understanding of point defect energetics at grain boundaries (GBs)/interfaces. Furthermore, by disentangling and addressing key GB energetics issues, i.e., segregation, migration and binding energies of oxygen vacancies in the presence and absence of dopants at the GBs, and the segregation energetics of dopants, we elucidate, using atomic simulations of doped ceria, that dopant segregation is the key factor leading to degradation of oxygen conductivity in nanocrystalline materials. Finally, a framework for designing enhanced conducting nanocrystalline materials is proposed where the focus of doping strategies shifts from bulk to segregation at GBs.},
doi = {10.1039/c3ta14128d},
journal = {Journal of Materials Chemistry. A},
issn = {2050-7488},
number = 6,
volume = 2,
place = {United States},
year = {2014},
month = {11}
}

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