TY - JOUR
T1 - Parallel-sheets model analysis of space charge layer formation at metal/ionic conductor interfaces
AU - Kasamatsu, Shusuke
AU - Tada, Tomofumi
AU - Watanabe, Satoshi
N1 - Funding Information:
The authors wish to thank Shu Yamaguchi of the University of Tokyo for valuable discussion. This work was supported in part by Global COE Program “Global Center of Excellence for Mechanical Systems Innovation” . It was also supported by Grant-in-Aid for Scientific Research on Innovative Areas, “Materials Design through Computics (2203)” (grant no. 20104007 ) and Grant‐in‐Aid for Scientific Research (B) (grant no. 20360016 ) by the Ministry of Education, Culture, Science and Technology (MEXT) of Japan . Shusuke Kasamatsu is also supported by Grant-in-Aid for JSPS fellows by MEXT of Japan . The calculations were performed on Hitachi HA8000 cluster system (T2K open supercomputer) at Information Technology Center, the University of Tokyo, and SGI Altix 3800EX system at Institute for Solid State Physics, the University of Tokyo. Figures of atomic structures were created using VESTA visualization software [36] .
Publisher Copyright:
© 2012 Elsevier B.V. All rights reserved.
PY - 2012/10/15
Y1 - 2012/10/15
N2 - The space charge formation at metal/yttria-stabilized zirconia interface is investigated by combining defect formation energies from first principles with a parallel-sheets model. In this model, the crystal orientation and interlayer distances between crystal planes are taken into account explicitly. This is in contrast to previous space charge models, which utilized a continuum approximation. The crystal-plane-resolved picture of the space charge is discussed in detail. It is found that the results from the parallel-sheets model resemble closely those of the continuum model. We find this to be the case even for the polar (111) orientation of cubic zirconia, despite the fact that continuum approximations implicitly assume a homogeneous system. We also examine the effect of yttrium dopant segregation on the space charge utilizing the parallel-sheets model. It is found that dopant segregation tends to decrease the width of the oxygen vacancy depletion layer that occurs in oxidizing atmosphere, and that it tends to increase the accumulation of vacancies in reducing atmosphere.
AB - The space charge formation at metal/yttria-stabilized zirconia interface is investigated by combining defect formation energies from first principles with a parallel-sheets model. In this model, the crystal orientation and interlayer distances between crystal planes are taken into account explicitly. This is in contrast to previous space charge models, which utilized a continuum approximation. The crystal-plane-resolved picture of the space charge is discussed in detail. It is found that the results from the parallel-sheets model resemble closely those of the continuum model. We find this to be the case even for the polar (111) orientation of cubic zirconia, despite the fact that continuum approximations implicitly assume a homogeneous system. We also examine the effect of yttrium dopant segregation on the space charge utilizing the parallel-sheets model. It is found that dopant segregation tends to decrease the width of the oxygen vacancy depletion layer that occurs in oxidizing atmosphere, and that it tends to increase the accumulation of vacancies in reducing atmosphere.
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U2 - 10.1016/j.ssi.2012.08.009
DO - 10.1016/j.ssi.2012.08.009
M3 - Article
AN - SCOPUS:84866001613
SN - 0167-2738
VL - 226
SP - 62
EP - 70
JO - Solid State Ionics
JF - Solid State Ionics
ER -