TY - JOUR
T1 - Density functional theory-based ab initio molecular dynamics simulation of ionic conduction in N-/F-doped ZrO2 under epitaxial strain
AU - Oka, Mayuko
AU - Kamisaka, Hideyuki
AU - Fukumura, Tomoteru
AU - Hasegawa, Tetsuya
N1 - Funding Information:
This work was supported by CREST, JST, and JSPS KAKENHI Grant Number 15H02024. The computations were performed using Research Center for Computational Science, Okazaki, Japan. We gratefully thank Koki Kawahara for the valuable comments on the manuscript. The crystal structures and trajectories of ionic motions were visualized using Visual Molecular Dynamics [33] .
Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2018/11
Y1 - 2018/11
N2 - In this study, we investigated oxide ion conduction in N-/F-doped ZrO2 systems under tensile epitaxial strain by ab initio molecular dynamics (MD) simulations. In our previous study, we discussed the effects of lattice strain, oxygen vacancies, and cation dopants on oxide ion conduction in Y2O3-stabilized ZrO2/SrTiO3 heterostructures. In the present study, we demonstrate that at a certain oxygen vacancy concentration, N-/F-doping can enhance the oxide ion conductivity of ZrO2 systems. We discuss the effects of N-/F-doping from the point of view of structural changes in the oxygen sublattice of the systems. We found that anion doping caused flipping of the oxygen sublattice structure, which was enhanced with increasing anion concentration. This flipping motion played an important role in enhancing the oxide ion conductivity of ZrO2.
AB - In this study, we investigated oxide ion conduction in N-/F-doped ZrO2 systems under tensile epitaxial strain by ab initio molecular dynamics (MD) simulations. In our previous study, we discussed the effects of lattice strain, oxygen vacancies, and cation dopants on oxide ion conduction in Y2O3-stabilized ZrO2/SrTiO3 heterostructures. In the present study, we demonstrate that at a certain oxygen vacancy concentration, N-/F-doping can enhance the oxide ion conductivity of ZrO2 systems. We discuss the effects of N-/F-doping from the point of view of structural changes in the oxygen sublattice of the systems. We found that anion doping caused flipping of the oxygen sublattice structure, which was enhanced with increasing anion concentration. This flipping motion played an important role in enhancing the oxide ion conductivity of ZrO2.
KW - Ab initio MD
KW - Anion doping
KW - DFT
KW - Ionic conduction
KW - Migration path
KW - Zirconia
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U2 - 10.1016/j.commatsci.2018.07.038
DO - 10.1016/j.commatsci.2018.07.038
M3 - Article
AN - SCOPUS:85050334115
VL - 154
SP - 91
EP - 96
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -