scholarly journals Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method

2019 ◽  
Vol 100 (10) ◽  
Author(s):  
Juan Du ◽  
Anthony E. Phillips ◽  
Donna C. Arnold ◽  
David A. Keen ◽  
Matthew G. Tucker ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Structural Study ◽  
Bismuth Ferrite ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
Reverse Monte Carlo Method ◽  
Neutron Total Scattering

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Langmuir ◽  
2006 ◽  
Vol 22 (24) ◽  
pp. 9942-9948 ◽  
Author(s):  
Surendra K. Jain ◽  
Roland J.-M. Pellenq ◽  
Jorge P. Pikunic ◽  
Keith E. Gubbins
Keyword(s):  
Monte Carlo ◽  
Molecular Modeling ◽  
Monte Carlo Method ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method

Structural Modeling of Porous Carbons:  Constrained Reverse Monte Carlo Method

Langmuir ◽  
2003 ◽  
Vol 19 (20) ◽  
pp. 8565-8582 ◽  
Author(s):  
Jorge Pikunic ◽  
Christian Clinard ◽  
Nathalie Cohaut ◽  
Keith E. Gubbins ◽  
Jean-Michel Guet ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Structural Modeling ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method

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.

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