Density functional theory-based ab initio molecular dynamics simulation of ionic conduction in N-/F-doped ZrO2 under epitaxial strain

Mayuko Oka; Hideyuki Kamisaka; Tomoteru Fukumura; Tetsuya Hasegawa

doi:10.1016/j.commatsci.2018.07.038

Density functional theory-based ab initio molecular dynamics simulation of ionic conduction in N-/F-doped ZrO₂ under epitaxial strain

Mayuko Oka, Hideyuki Kamisaka, Tomoteru Fukumura, Tetsuya Hasegawa

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	91-96
Number of pages	6
Journal	Computational Materials Science
Volume	154
DOIs	https://doi.org/10.1016/j.commatsci.2018.07.038
Publication status	Published - 2018 Nov

Keywords

Ab initio MD
Anion doping
DFT
Ionic conduction
Migration path
Zirconia

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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@article{49ca5c0d41d247ccbaea17051626071e,

title = "Density functional theory-based ab initio molecular dynamics simulation of ionic conduction in N-/F-doped ZrO2 under epitaxial strain",

abstract = "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.",

keywords = "Ab initio MD, Anion doping, DFT, Ionic conduction, Migration path, Zirconia",

author = "Mayuko Oka and Hideyuki Kamisaka and Tomoteru Fukumura and Tetsuya Hasegawa",

note = "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] . ",

year = "2018",

month = nov,

doi = "10.1016/j.commatsci.2018.07.038",

language = "English",

volume = "154",

pages = "91--96",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

}

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] .

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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