Local Ordering in Disordered Nd xZr 1-xO 2-0.5x Pyrochlore as Observed Using Neutron Total Scattering

2021 ◽  
Author(s):  
Devon Lee Drey ◽  
Eric O'Quinn ◽  
Sarah Finkeldei ◽  
Joerg Neuefeind ◽  
Maik Lang
Keyword(s):  
Total Scattering ◽  
Local Ordering ◽  
Neutron Total Scattering

Local Ordering in Disordered Nd Zr1-O2-0.5 Pyrochlore as Observed using Neutron Total Scattering

2021 ◽  
pp. 117590
Author(s):  
Devon Drey ◽  
Eric O'Quinn ◽  
Sarah Finkeldei ◽  
Joerg Neuefeind ◽  
Maik Lang
Keyword(s):  
Total Scattering ◽  
Local Ordering ◽  
Neutron Total Scattering

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.

scholarly journals Studies of Hydrogen Storage Mechanism with High Intensity Neutron Total Scattering

Materia Japan ◽  
2013 ◽  
Vol 52 (7) ◽  
pp. 346-349
Author(s):  
Toshiya Otomo ◽  
Kazutaka Ikdeda ◽  
Hidetoshi Ohshita ◽  
Kentaro Suzuya
Keyword(s):  
Hydrogen Storage ◽  
High Intensity ◽  
Total Scattering ◽  
Storage Mechanism ◽  
Neutron Total Scattering
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