Abstract
Structural analyses of niobium oxide (NbOx) amorphous film prepared with a sputtering method have been performed by using synchrotron X-ray radiation at SPring-8. The composition was determined as Nb2O5·0.8H2O from the measurements of Rutherford back scattering, X-ray fluorescence, X-ray absorption near edge structure, and thermal desorption spectroscopy. Structural information was obtained by extended X-ray absorption fine structure and high energy X-ray diffraction measurements. It was supposed from the experimental data that NbOx consisted of distorted NbOn polyhedra connected by corner- and edge-sharing. Structural models were constructed with reverse Monte Carlo (RMC) simulations. In the RMC models, the structural characteristics were successfully reproduced, and H atoms were, however, randomly distributed. Then, bond valence sum (BVS) constraint was introduced to the RMC simulation. As the results, narrower distribution in BVS was achieved for all the constituent atoms, and distinct OH bonds were effectively generated in the RMC model.
| Original language | English |
|---|---|
| Pages (from-to) | 760-765 |
| Number of pages | 6 |
| Journal | Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan |
| Volume | 125 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - Oct 1 2017 |
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Keywords
- Amorphous film
- Bond valence sum
- High energy X-ray diffraction
- Niobium oxide
- Reverse Monte Carlo simulation
- Structural analysis
- Synchrotron radiation
- X-ray absorption fine structure
ASJC Scopus subject areas
- Ceramics and Composites
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry
Cite this
Structural analyses and reverse Monte Carlo modeling of niobium oxide amorphous film prepared by sputtering method. / Sajiki, Go; Benino, Yasuhiko; Oki, Chinatsu; Ohara, Koji; Okano, Hiroshi; Nanba, Tokuro.
In: Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, Vol. 125, No. 10, 01.10.2017, p. 760-765.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Structural analyses and reverse Monte Carlo modeling of niobium oxide amorphous film prepared by sputtering method
AU - Sajiki, Go
AU - Benino, Yasuhiko
AU - Oki, Chinatsu
AU - Ohara, Koji
AU - Okano, Hiroshi
AU - Nanba, Tokuro
PY - 2017/10/1
Y1 - 2017/10/1
N2 - Structural analyses of niobium oxide (NbOx) amorphous film prepared with a sputtering method have been performed by using synchrotron X-ray radiation at SPring-8. The composition was determined as Nb2O5·0.8H2O from the measurements of Rutherford back scattering, X-ray fluorescence, X-ray absorption near edge structure, and thermal desorption spectroscopy. Structural information was obtained by extended X-ray absorption fine structure and high energy X-ray diffraction measurements. It was supposed from the experimental data that NbOx consisted of distorted NbOn polyhedra connected by corner- and edge-sharing. Structural models were constructed with reverse Monte Carlo (RMC) simulations. In the RMC models, the structural characteristics were successfully reproduced, and H atoms were, however, randomly distributed. Then, bond valence sum (BVS) constraint was introduced to the RMC simulation. As the results, narrower distribution in BVS was achieved for all the constituent atoms, and distinct OH bonds were effectively generated in the RMC model.
AB - Structural analyses of niobium oxide (NbOx) amorphous film prepared with a sputtering method have been performed by using synchrotron X-ray radiation at SPring-8. The composition was determined as Nb2O5·0.8H2O from the measurements of Rutherford back scattering, X-ray fluorescence, X-ray absorption near edge structure, and thermal desorption spectroscopy. Structural information was obtained by extended X-ray absorption fine structure and high energy X-ray diffraction measurements. It was supposed from the experimental data that NbOx consisted of distorted NbOn polyhedra connected by corner- and edge-sharing. Structural models were constructed with reverse Monte Carlo (RMC) simulations. In the RMC models, the structural characteristics were successfully reproduced, and H atoms were, however, randomly distributed. Then, bond valence sum (BVS) constraint was introduced to the RMC simulation. As the results, narrower distribution in BVS was achieved for all the constituent atoms, and distinct OH bonds were effectively generated in the RMC model.
KW - Amorphous film
KW - Bond valence sum
KW - High energy X-ray diffraction
KW - Niobium oxide
KW - Reverse Monte Carlo simulation
KW - Structural analysis
KW - Synchrotron radiation
KW - X-ray absorption fine structure
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UR - http://www.scopus.com/inward/citedby.url?scp=85030537432&partnerID=8YFLogxK
U2 - 10.2109/jcersj2.17053
DO - 10.2109/jcersj2.17053
M3 - Article
VL - 125
SP - 760
EP - 765
JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
SN - 1882-0743
IS - 10
ER -