Application of matrix decomposition algorithms for singular matrices to the Pawley method inZ-Rietveld

Oishi-Tomiyasu, Ryoko; Yonemura, Masao; Morishima, Takahiro; Hoshikawa, Akinori; Torii, Shuki; Ishigaki, Tōru; Kamiyama, Takashi

doi:10.1107/s0021889812003998

Cited by 242 publications

(132 citation statements)

References 15 publications

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“…For both measurements X-ray generator was used by Cu-Kα radiation and applied 40 kV and 30 mA, and 2θ region covered from 10° to 90° by 0.02° steps. All crystal structure analysis by Rietveld method was performed using Z-Rietveld, version 0.9.42.4 [11,12]. Profile function is setting by Type A-1, and asymmetry parameters are used as the axial divergence model according to Finger-Cox-Jephcoat [13].…”

Section: Experimental and Data Analysismentioning

confidence: 99%

Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction

Ishikawa¹,

Danilkin²,

Avdeev³

et al. 2015

Proceedings of the 2nd International Symposium on Science at J-Parc — Unlocking the Mysteries of Life, Matter and the Universe

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Thermal expansion property of Silver(I)-Oxide (Ag 2 O) was structurally investigated by neutron powder diffraction from 3 K to 400 K, and measured by X-ray powder diffraction from 20 K to 498 K. Temperature dependency of lattice parameter by neutron diffraction indicates the negative thermal expansion (NTE) below room temperature, and it changes to positive thermal expansion (PTE) from 300 K to 400 K. And this result is consistent with X-ray diffraction and TMA measurement. Moreover, the result by X-ray diffraction shows that lattice parameter significantly decreases above 400 K. Since the result by TG measurement shows the mass loss remarkably in this temperature region, it is considered that decreasing lattice parameter above 400 K is caused from thermal decomposition.

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Section: Experimental and Data Analysismentioning

confidence: 99%

Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction

Ishikawa¹,

Danilkin²,

Avdeev³

et al. 2015

Proceedings of the 2nd International Symposium on Science at J-Parc — Unlocking the Mysteries of Life, Matter and the Universe

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“…The lattice parameters (a, b, c) and unit cell volume (V M ) were refined by Rietveld analysis using Z-Rietveld software (ver.1.0.2) [15,16]. In the Rietveld refinement, the initial composition for the primary and secondary phases was taken as [12].…”

Section: Materials Characterizationmentioning

confidence: 99%

Electrochemical Properties of Nb-Substituted Zr-Ti-Ni Hydrogen Storage Alloy Negative Electrodes for Nickel-Metal Hydride Batteries

Matsuyama

Takito²,

Kozuka³

et al. 2018

Metals

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Abstract:Crystal structure, pressure-composition isotherms and electrochemical properties of the Zr 0.6−x Ti 0.4 Nb x Ni (x = 0.01, 0.02, and 0.05) alloys were investigated. Their X-ray diffraction profiles demonstrated that all the Zr 0.6−x Ti 0.4 Nb x Ni alloys consisted of the primary phase with the B33-type orthorhombic structure and the secondary phase with the B2-type Ti 0.6 Zr 0.4 Ni cubic structure. Rietveld refinement demonstrated that the atomic fraction of the secondary phase increased with the Nb content. The Zr 0.6−x Ti 0.4 Nb x Ni alloys were lower in hydrogen storage capacity than the Nb-free Zr 0.6 Ti 0.4 Ni alloy due to an increase in the abundance of the secondary phase. In the charge-discharge tests with the Zr 0.6−x Ti 0.4 Nb x Ni alloy negative electrodes, all the initial discharge curves had two potential plateaus due to the electrochemical hydrogen desorption of trihydride to monohydride and monohydride to alloy of the primary phase. The total discharge capacities at 333 and 303 K for the Zr 0.58 Ti 0.4 Nb 0.02 Ni alloy negative electrode were 384 and 335 mAh g −1 , respectively, which were higher than those of the other Zr 0.6−x Ti 0.4 Nb x Ni and Zr 0.6 Ti 0.4 Ni alloy negative electrodes.

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“…Rietveld refinements for TOF powder ND data were performed using the program Z-Rietveld. 22), 23) The ND data between 0.275 and 0.290 nm were excluded from the Rietveld refinements, because extra peaks (originate from the second shots of fast neutron passing through disk-choppers) appeared in this data range in the wide-d mode measurements.…”

Section: Introductionmentioning

confidence: 99%

Relationship between crystal structure and oxide-ion conduction in Ln2Zr2O7 (Ln = Eu, Nd and La) system deduced by neutron and X-ray diffraction

Hagiwara

Yamamura

Nomura

et al. 2013

J. Ceram. Soc. Japan

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Crystal structures of the Ln 2 Zr 2 O 7 (Ln = Nd and La) were refined by the Rietveld analysis of powder neutron diffraction (ND) data at room temperature. La 2 Zr 2 O 7 had a pyrochlore (P)-type structure of almost completely ordered for oxygen vacancy. On the other hand, Nd 2 Zr 2 O 7 had the P-type structure for the oxygen vacancy distributed between the O2 (8b) and O3 (48f ) sites. The Rietveld refinement results of powder X-ray diffraction (XRD) data of Ln 2 Zr 2 O 7 (Ln = Eu, Nd and La) indicated that the Ln 3+ and Zr 4+ ions exist in ordered states in 16c and 16d sites, respectively. The refined lattice parameters (a), occupancies (g) for oxygen sites (O1, O2 and O3) and x-positional parameters for O3 (48f ) site of La 2 Zr 2 O 7 and Nd 2 Zr 2 O 7 by using powder XRD data were in almost agreement with those by using powder ND data. The refined ND and XRD data of Ln 2 Zr 2 O 7 (Ln = Eu, Nd and La) system revealed that the O3 (48f ) site occupancy (g 48f ) decreases with increasing O2 (8b) site occupancy, while O1 (8a) site occupancy keeping 1.0. The change in oxide-ion conductivity (·) in Ln 2 Zr 2 O 7 (Ln = Eu, Nd and La) system can be related to a change in the product of site occupancy (g 48f ) and the oxygen vacancy rate (1-g 48f ) in the O3 (48f ) site, g 48f (1-g 48f ).

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Application of matrix decomposition algorithms for singular matrices to the Pawley method inZ-Rietveld

Cited by 242 publications

References 15 publications

Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction

Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction

Electrochemical Properties of Nb-Substituted Zr-Ti-Ni Hydrogen Storage Alloy Negative Electrodes for Nickel-Metal Hydride Batteries

Relationship between crystal structure and oxide-ion conduction in <i>Ln</i><sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> (<i>Ln</i> = Eu, Nd and La) system deduced by neutron and X-ray diffraction

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Application of matrix decomposition algorithms for singular matrices to the Pawley method inZ-Rietveld

Cited by 242 publications

References 15 publications

Thermal Expansion Properties of Ag2O Crystal Structure by Powder Neutron Diffraction

Thermal Expansion Properties of Ag2O Crystal Structure by Powder Neutron Diffraction

Electrochemical Properties of Nb-Substituted Zr-Ti-Ni Hydrogen Storage Alloy Negative Electrodes for Nickel-Metal Hydride Batteries

Relationship between crystal structure and oxide-ion conduction in <i>Ln</i><sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> (<i>Ln</i> = Eu, Nd and La) system deduced by neutron and X-ray diffraction

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Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction

Thermal Expansion Properties of Ag₂O Crystal Structure by Powder Neutron Diffraction