Publisher's Note: “The atomic structure of lead-free Ba(Zr0.2Ti0.8)O3-(Ba0.7Ca0.3)TiO3 by using neutron total scattering analysis” [Appl. Phys. Lett. 101, 242901 (2012)]

2013 ◽  
Vol 102 (17) ◽  
pp. 179903 ◽  
Author(s):  
I.-K. Jeong ◽  
J. S. Ahn
Keyword(s):  
Atomic Structure ◽  
Lead Free ◽  
Total Scattering ◽  
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.

Neutron total scattering studies on A-site disorder in lead-free ferroelectric Bi0.5(Na1–xKx)0.5TiO3

2011 ◽  
Vol 226 (2) ◽  
pp. 150-154 ◽  
Author(s):  
Ilkyoung Jeong ◽  
Chang Yeol Park ◽  
Dong Jin Kim ◽  
Sun-hwa Kim ◽  
Byung Kee Moon ◽  
...  
Keyword(s):  
Lead Free ◽  
Total Scattering ◽  
Site Disorder ◽  
A Site ◽  
Neutron Total Scattering

scholarly journals Local atomic structure deviation from average structure of Na0.5Bi0.5TiO3: Combined x-ray and neutron total scattering study

2013 ◽  
Vol 87 (10) ◽  
Author(s):  
Elena Aksel ◽  
Jennifer S. Forrester ◽  
Juan C. Nino ◽  
Katharine Page ◽  
Daniel P. Shoemaker ◽  
...  
Keyword(s):  
Atomic Structure ◽  
Local Atomic Structure ◽  
Total Scattering ◽  
X Ray ◽  
Average Structure ◽  
Scattering Study ◽  
Neutron Total Scattering

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.

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