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Journal Articles

Neutron powder diffraction and difference maximum entropy method analysis of protium- and deuterium-dissolved BaSn$$_{0.5}$$In$$_{0.5}$$O$$_{2.75+alpha}$$

Nagasaki, Takanori*; Shiotani, Shinya*; Igawa, Naoki; Yoshino, Masahito*; Iwasaki, Kota*; Fukazawa, Hiroshi; Utsumi, Wataru

Journal of Solid State Chemistry, 182(10), p.2632 - 2639, 2009/10

https://doi.org/10.1016/j.jssc.2009.06.024
 Times Cited Count：6 Percentile：23.75(Chemistry, Inorganic & Nuclear)

We propose a new method, a difference maximum entropy method (MEM) analysis of the neutron diffraction data, for revealing the detailed structure around hydrogen atoms in proton-conducting oxides. This MEM analysis uses the differences between the structure factors of protium- and deuterium-dissolved crystals. Simulations demonstrate that it not only provides the distribution of hydrogen atoms alone, but also improves the spatial resolution of MEM mapping around hydrogen atoms. Applied to actual diffraction data of protium- and deuterium-dissolved BaSn$$_{0.5}$$In$$_{0.5}$$O$$_{2.75+alpha}$$ at 9 K, difference MEM analysis reveals that O-D bonds mostly tilt towards the second nearest oxygen atoms, and that the distributions of deuterium and oxygen atoms are probably insignificant in interstitial regions.

Journal Articles

Location of deuterium atoms in BaZr$$_{0.5}$$In$$_{0.5}$$O$$_{2.75+alpha}$$ by neutron powder diffraction

Nagasaki, Takanori*; Ito, Tsuyoshi*; Yoshino, Masahito*; Iwasaki, Kota*; Shiotani, Shinya*; Fukazawa, Hiroshi; Igawa, Naoki; Ishii, Yoshinobu*

Journal of Nuclear Science and Technology, 45(Suppl.6), p.122 - 127, 2008/09

https://doi.org/10.1080/00223131.2008.10875992
 Times Cited Count：5 Percentile：35.07(Nuclear Science & Technology)

The neutron powder diffraction measurement was carried out at 10 K on the proton-conducting oxide BaZr$$_{0.5}$$In$$_{0.5}$$O$$_{2.75+alpha}$$ with and without dissolved D$$_{2}$$O. Obtained diffraction data were analyzed by the Rietveld method and the maximum entropy method. It was found that deuterium atoms were located close the 12$$h$$ site of the cubic perovskite structure with the space group ${it Pm}$-$$overline{3}$$${it m}$.

Oral presentation

Neutron powder diffraction and difference MEM analysis of D$$_{2}$$O- and H$$_{2}$$O-dissolved Ba(Sn,In)O$$_{3}$$ proton conductors, 1; Theoretical basis and spatial resolution of difference MEM analysis

Nagasaki, Takanori*; Shiotani, Shinya*; Igawa, Naoki; Iwasaki, Kota*; Yoshino, Masahito*; Fukazawa, Hiroshi; Utsumi, Wataru

no journal, , 

We propose a new method, a difference maximum entropy method (MEM) analysis of the neutron diffraction data, for revealing the detailed structure around hydrogen atoms in proton-conducting oxides. This MEM analysis uses the difference between the structure factors of D$$_{2}$$O- and H$$_{2}$$O- dissolved crystals. Simulation for Ba(Sn,In)O$$_{3}$$ -D$$_{2}$$O/H$$_{2}$$O demonstrate that it not only provides the distribution of hydrogen atoms alone, but also improves the spatial resolution of MEM mapping around hydrogen atoms.

Oral presentation

Neutron powder diffraction and difference MEM analysis of D$$_{2}$$O- and H$$_{2}$$O-dissolved Ba(Sn,In)O$$_{3}$$ proton conductors, 2; Application to actual data and its evaluation

Shiotani, Shinya*; Nagasaki, Takanori*; Igawa, Naoki; Iwasaki, Kota*; Yoshino, Masahito*; Fukazawa, Hiroshi; Utsumi, Wataru

no journal, , 

A difference maximum entropy method (MEM) analysis was applied to actual neutron powder diffraction data of D$$_{2}$$O- and H$$_{2}$$O- dissolved Ba(Sn,In)O$$_{3}$$. It was found that a difference MEM analysis provided to be effective to improve the spatial resolution of MEM mapping for the structure around hydrogen atoms.

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