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.

X-ray diffraction, neutron scattering and EXAFS spectroscopy of monoclinic zirconia: analysis by Rietveld refinement and reverse Monte Carlo simulations

2002 ◽  
Vol 35 (4) ◽  
pp. 434-442 ◽  
Author(s):  
Markus Winterer ◽  
Robert Delaplane ◽  
Robert McGreevy
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Rietveld Refinement ◽  
Local Structure ◽  
Exafs Spectroscopy ◽  
Scattering Data ◽  
Accurate Information ◽  
Reverse Monte Carlo ◽  
Monoclinic Zirconia ◽  
X Ray

Extended X-ray absorption fine structure (EXAFS) and neutron scattering data from monoclinic zirconia are analysed independently and simultaneously by reverse Monte Carlo (RMC) modelling. X-ray and neutron powder diffraction data are analysed by Rietveld refinement. The results are compared with respect to the local structure around the zirconium cations. Monoclinic zirconia was chosen as a model system for the comparison of structural information obtained by EXAFS spectroscopy and scattering methods because it is crystalline but also has some local disorder. In the case of zirconia, analysis of EXAFS spectra by RMC modelling results in reliable and accurate information on the local structure, consistent with neutron scattering and diffraction experiments.

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 Structural Disorder in (Bi, M)2(Fe, Mn, Bi)2O6+x (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering

2017 ◽  
Vol 121 (33) ◽  
pp. 18120-18128
Author(s):  
Luke M. Daniels ◽  
Helen Y. Playford ◽  
Alex C. Hannon ◽  
Richard I. Walton
Keyword(s):  
Monte Carlo ◽  
Structural Disorder ◽  
Monte Carlo Analysis ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
Neutron Total Scattering

New capabilities for enhancement of RMCProfile: instrumental profiles with arbitrary peak shapes for structural refinements using the reverse Monte Carlo method

2020 ◽  
Vol 53 (6) ◽  
pp. 1509-1518
Author(s):  
Yuanpeng Zhang ◽  
Maksim Eremenko ◽  
Victor Krayzman ◽  
Matthew G. Tucker ◽  
Igor Levin
Keyword(s):  
Monte Carlo ◽  
Large Scale ◽  
Bragg Diffraction ◽  
Scattering Data ◽  
Quality Data ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
Nanoscale Structures ◽  
Oak Ridge ◽  
Diffraction Patterns

Reported here are the development and application of new capabilities in the RMCProfile software for structural refinements using the reverse Monte Carlo (RMC) method. An algorithm has been implemented to enable the use of arbitrary peak-shape functions in the modeling of Bragg diffraction patterns and instrumental resolution effects on total-scattering data. This capability eliminates the dependence of RMCProfile on preset functions, which are inadequate for data produced by some total-scattering instruments, e.g. NOMAD at the Spallation Neutron Source (SNS) at Oak Ridge, Tennessee, USA. The recently developed procedure for the instrument-resolution correction has been modified to improve its accuracy, which is critical for recovering nanoscale structure. The ability to measure fine details of local and nanoscale structures with high fidelity is required because such features are increasingly exploited in the design of materials with enhanced functional properties. The new methodology has been tested via RMC refinements of large-scale atomic configurations (distances up to 8 nm) for SrTiO3 using neutron total-scattering data collected on the Polaris and NOMAD time-of-flight powder diffractometers at the ISIS facility (Didcot, Oxfordshire, UK) and SNS, respectively. While the Polaris instrument is known to provide the high-quality data needed for RMC analysis, the similar and sound atomic configurations obtained from both instruments confirmed that the NOMAD data are also suitable for RMC refinements over a broad distance range.

Atom configurations in Pd–Au and Pd–Au–D alloys: A neutron total scattering and Reverse Monte Carlo study

2010 ◽  
Vol 58 (16) ◽  
pp. 5502-5510 ◽  
Author(s):  
Diana E. Nanu ◽  
Matthew G. Tucker ◽  
Wim G. Haije ◽  
Jaap F. Vente ◽  
Amarante J. Böttger
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
Neutron Total Scattering

Neutron total scattering and reverse Monte Carlo study of cation ordering in CaxSr1−xTiO3

2007 ◽  
Vol 19 (33) ◽  
pp. 335214 ◽  
Author(s):  
Qun Hui ◽  
Martin T Dove ◽  
Matthew G Tucker ◽  
Simon A T Redfern ◽  
David A Keen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Cation Ordering ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
Neutron Total Scattering

scholarly journals Atomic structure of glassyMg60Cu30Y10investigated with EXAFS, x-ray and neutron diffraction, and reverse Monte Carlo simulations

2007 ◽  
Vol 76 (5) ◽  
Author(s):  
Pál Jóvári ◽  
Karel Saksl ◽  
Nini Pryds ◽  
Bente Lebech ◽  
Nicholas P. Bailey ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Neutron Diffraction ◽  
Monte Carlo Simulations ◽  
Atomic Structure ◽  
Reverse Monte Carlo ◽  
X Ray

Application of the reverse Monte Carlo method to crystalline materials

2001 ◽  
Vol 34 (5) ◽  
pp. 630-638 ◽  
Author(s):  
Matthew G. Tucker ◽  
Martin T. Dove ◽  
David A. Keen
Keyword(s):  
Monte Carlo ◽  
Short Range ◽  
Short Range Order ◽  
Scattering Data ◽  
Data Sets ◽  
Reverse Monte Carlo ◽  
Crystalline Materials ◽  
New Feature ◽  
Reverse Monte Carlo Method ◽  
Neutron Total Scattering

An implementation of the reverse Monte Carlo (RMC) method for the study of crystalline materials from polycrystalline neutron total scattering data is presented. The new feature is that explicit account is taken of the intensities of Bragg peaks, which are extracted from the data using the Pawley method. The use of Bragg peaks ensures that the RMC models reproduce both the long-range and the short-range order reflected in the experimental data. The relative effects of different contributions to the data sets in the RMC method are assessed and successful applications are illustrated using the quartz and cristobalite polymorphs of silica as examples.

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
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