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Title: Atomistic modeling of La 3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia

The effect of La 3+ doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations.
Authors:
 [1] ;  [2] ; ORCiD logo [1] ; ORCiD logo [2]
  1. Department of Materials Science and Engineering, University of California, Davis, Davis, USA
  2. Department of Chemical Engineering, University of California, Davis, Davis, USA
Publication Date:
Grant/Contract Number:
NE0000704
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 19; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1435853

Zhang, Shenli, Sha, Haoyan, Castro, Ricardo H. R., and Faller, Roland. Atomistic modeling of La 3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia. United Kingdom: N. p., Web. doi:10.1039/C8CP02010H.
Zhang, Shenli, Sha, Haoyan, Castro, Ricardo H. R., & Faller, Roland. Atomistic modeling of La 3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia. United Kingdom. doi:10.1039/C8CP02010H.
Zhang, Shenli, Sha, Haoyan, Castro, Ricardo H. R., and Faller, Roland. 2018. "Atomistic modeling of La 3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia". United Kingdom. doi:10.1039/C8CP02010H.
@article{osti_1435853,
title = {Atomistic modeling of La 3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia},
author = {Zhang, Shenli and Sha, Haoyan and Castro, Ricardo H. R. and Faller, Roland},
abstractNote = {The effect of La 3+ doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations.},
doi = {10.1039/C8CP02010H},
journal = {Physical Chemistry Chemical Physics},
number = 19,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Works referenced in this record:

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; J√≥nsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672