scholarly journals Structural evolution across the insulator-metal transition in oxygen-deficient BaTiO3−δstudied using neutron total scattering and Rietveld analysis

2011 ◽  
Vol 84 (6) ◽  
Author(s):  
I.-K. Jeong ◽  
Seunghun Lee ◽  
Se-Young Jeong ◽  
C. J. Won ◽  
N. Hur ◽  
...  
Keyword(s):  
Structural Evolution ◽  
Rietveld Analysis ◽  
Total Scattering ◽  
Insulator Metal Transition ◽  
Neutron Total Scattering

scholarly journals A Structural Study of 0.06LiNbO3-0.94K0.5Na0.5NbO3 from Neutron Total Scattering Analysis

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 395
Author(s):  
J. Kong ◽  
J. Liu ◽  
F. Marlton ◽  
M. R. V. Jørgensen ◽  
A. Pramanick
Keyword(s):  
Local Structure ◽  
Rietveld Analysis ◽  
Scattering Method ◽  
Two Phase ◽  
Total Scattering ◽  
Temperature Range ◽  
Oxygen Octahedral Distortion ◽  
Powder Neutron Diffraction Data ◽  
Neutron Total Scattering

The structure of ferroelectric 0.06LiNbO3-0.94K0.5Na0.5NbO3 (KNNL6) was investigated by the neutron total scattering method in the temperature range of 290–773 K. The Rietveld analysis using the powder neutron diffraction data in the range of 290–773 K indicates transition from a two-phase (monoclinic and tetragonal) mixture at room temperature to tetragonal and cubic phases at higher temperatures. However, characterization of the local structure by the pair distribution function (PDF) method indicates that the local structure (r ≲ 10 Å) stays monoclinic over the same temperature range. Besides, the local oxygen octahedral distortion exhibits smaller changes with temperature than what is observed for the long-range average structure.

scholarly journals The atomic structure of a MgCo2O4 nanoparticle for a positive electrode of a Mg rechargeable battery

2019 ◽  
Vol 55 (17) ◽  
pp. 2517-2520 ◽  
Author(s):  
Naoto Kitamura ◽  
Yuhei Tanabe ◽  
Naoya Ishida ◽  
Yasushi Idemoto
Keyword(s):  
Monte Carlo ◽  
Atomic Structure ◽  
Positive Electrode ◽  
Scattering Data ◽  
Rechargeable Battery ◽  
Reverse Monte Carlo ◽  
Spinel Type ◽  
Total Scattering ◽  
X Ray ◽  
Neutron Total Scattering

The atomic structure of a spinel-type MgCo2O4 nanoparticle was investigated by the reverse Monte Carlo modelling using X-ray and neutron total scattering data.

scholarly journals Short-Range Structure of Ti0.63V0.27Fe0.10D1.73 from Neutron Total Scattering and Reverse Monte Carlo Modelling

Energies ◽  
2020 ◽  
Vol 13 (8) ◽  
pp. 1947
Author(s):  
Henrik Mauroy ◽  
Konstantin Klyukin ◽  
Marina G. Shelyapina ◽  
David A. Keen ◽  
Annett Thøgersen ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Hydrogen Storage ◽  
Short Range ◽  
Density Functional ◽  
Metal Species ◽  
Face Centered Cubic ◽  
Reverse Monte Carlo ◽  
Hydrogen Atoms ◽  
Total Scattering ◽  
Neutron Total Scattering

Ti-V-based body-centered cubic (BCC) alloys have potential for large-scale hydrogen storage if expensive vanadium is substituted with much cheaper Fe-containing ferrovanadium. Use of ferrovanadium reduces the alloys’ hydrogen storage capacity. This is puzzling since the amount of Fe is low and hydrogen atoms are accommodated in interstitial sites which are partly coordinated by Fe in many intermetallic compounds. The present work is aimed at finding a structural explanation for Fe-induced capacity loss in Ti-V alloys. Since such alloys and their hydrides are highly disordered without long-range occupational order of the different metal species, it was necessary to employ a technique which is sensitive to local structure. Neutron total scattering coupled with reverse Monte Carlo modelling was thus employed to elucidate short-range atomic correlations in Ti0.63V0.27Fe0.10D1.73 from the pair distribution function. It was found that Fe atoms form clusters and that the majority of the vacant interstitial sites are within these clusters. These clusters take the same face-centered cubic structure as the Ti-V matrix in the deuteride and thus they are not simply unreacted Fe which has a BCC structure. The presence of Fe clusters is confirmed by transmission electron microscopy. Density functional theory calculations indicate that the clustering is driven by thermodynamics.

Pressure-induced phase transitions and structural evolution across the insulator–metal transition in bulk and nanoscale BiFeO3

2019 ◽  
Vol 31 (26) ◽  
pp. 265404 ◽  
Author(s):  
Zhiying Guo ◽  
Haiying Xing ◽  
Yan Wang ◽  
Quanjie Jia ◽  
Zhijian Zheng ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Structural Evolution ◽  
Insulator Metal Transition
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