Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
Feature: The 55th Symposium on Basic Science of Ceramics: Full papers
Structural analyses and reverse Monte Carlo modeling of niobium oxide amorphous film prepared by sputtering method
Go SAJIKIYasuhiko BENINOChinatsu OKIKoji OHARAHiroshi OKANOTokuro NANBA
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Volume 125 (2017) Issue 10 Pages 760-765

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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.

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© 2017 The Ceramic Society of Japan
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