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 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 Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering

2020 ◽  
Vol 66 (3 May-Jun) ◽  
pp. 258
Author(s):  
M. Habchi ◽  
S. M. Mesli ◽  
M. Ziane ◽  
M. Kotbi
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Hydration Shell ◽  
Lithium Ion ◽  
Supercooled Liquid ◽  
Distribution Functions ◽  
Scattering Data ◽  
Reverse Monte Carlo ◽  
Pair Correlations ◽  
Reverse Monte Carlo Simulation

A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modelling of the LiCl6H2O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo (HRMC) simulation in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to get provide detailed information on the hydration shell structures through the obtained pair correlations.

Structure Evolution of Au50Cu50 Alloy from Melt to the Disordered Solid Solution

2020 ◽  
Vol 993 ◽  
pp. 273-280
Author(s):  
Yan Wen Bai ◽  
Xiao Lin Zhao ◽  
Xiu Fang Bian ◽  
Kai Kai Song ◽  
Yan Zhao
Keyword(s):  
Solid Solution ◽  
Monte Carlo ◽  
Local Structure ◽  
Solution Structure ◽  
Liquid Structure ◽  
Structure Evolution ◽  
Reverse Monte Carlo ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
X Ray

The liquid local structure of Au50Cu50 solid solution was detected by high-temperature X-ray diffraction experiment and Reverse Monte Carlo (RMC) simulation. The clusters in the liquid Au50Cu50 alloy comprise the 12-coordinated polyhedron with Au center, which was the same as the clusters in the liquid pure Au. In the case of alloying, there was a high population of Au-Au bonds, and the local structure around Cu atoms was changed. In the case of solidification, the 12-coordinated clusters around Au atoms were preserved into the AuCu alloy, forming the disordered solid solution structure. The strong tendency for Cu-Cu bonds was weakened from 2.35 Å in the liquid to 2.81 Å in the solid solution, and the local structure around Cu atoms rearranges. It is shown that the liquid structure of the Au50Cu50 alloy plays a crucial role in the solid solution. Our findings elucidate that the disordered solid solution structure in AuCu alloy stems from the highly dominated 12-coordinated clusters associated with centered Au atom in the melt.

Reverse Monte Carlo analysis of the local order in liquidGe0.15Te0.85alloys combining neutron scattering and x-ray absorption spectroscopy

2005 ◽  
Vol 72 (17) ◽  
Author(s):  
Marie-Vanessa Coulet ◽  
Denis Testemale ◽  
Jean-Louis Hazemann ◽  
Jean-Pierre Gaspard ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Absorption Spectroscopy ◽  
Monte Carlo Analysis ◽  
Local Order ◽  
Reverse Monte Carlo ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Structure of strontium tellurite glass, anti-glass and crystalline phases by high-energy X-ray diffraction, reverse Monte Carlo and Rietveld analysis

2020 ◽  
Vol 76 (1) ◽  
pp. 108-121 ◽  
Author(s):  
Rajinder Kaur ◽  
Atul Khanna ◽  
Hirdesh ◽  
Ann-Christin Dippel ◽  
Olof Gutowski ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Rietveld Refinement ◽  
Short Range ◽  
Bond Angle ◽  
High Energy ◽  
Reverse Monte Carlo ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Lengths ◽  
Atomic Pair

The structures of xSrO–(100 − x)TeO2 (x = 5, 7.5, 8.5 and 10 mol.%) glass, anti-glass and crystalline samples were studied by high-energy X-ray diffraction (HEXRD), reverse Monte Carlo (RMC) simulations, atomic pair distribution function analysis and Fullprof Rietveld refinement. The atomic pair distributions show the first peak at 1.90 Å due to the Te—O equatorial bonds and the Te—O peak is asymmetrical due to the range of Te—O bond lengths in glass, anti-glass and crystalline samples. The short-range structural properties of glasses such as Te—O bond lengths, Te–O speciation, Te–Te distances and O—Te—O bond angle distributions were determined by RMC simulations. The average Te–O coordination number (N Te–O) for 5SrO–95TeO2 glass is 3.93 which decreases to 3.59 on increasing the SrO concentration to 10 mol.%. The changes in N Te–O revealed that the glass network predominantly contains TeO4 units with a small amount of TeO3 units and there is a structural transformation TeO4 → TeO3 with an increase in SrO concentration. The O—Te—O bond angle distributions have a peak at 79° and reveal that the Oequatorial—Te—Oequatorial bonds are the most abundant linkages in the tellurite network. Two glass samples containing 7.5 and 8.5 mol.% of SrO were annealed at 350°C for 1 h to produce anti-glass phases; they were further annealed at 450°C for 4 h to transform them into crystalline phases. The anti-glass samples are disordered cubic SrTe5O11 and the disordered monoclinic SrTeO3 phases, whereas the crystalline samples contain monoclinic SrTeO3 and the orthorhombic TeO2 phases. The unit-cell parameters of the anti-glass and crystalline structures were determined by Fullprof Rietveld refinement. Thermal studies found that the glass transition temperature increases with an increase in SrO mol.% and the results on the short-range structure of glasses from Raman spectroscopy are in agreement with the RMC findings.

Sign in / Sign up

Export Citation Format

Share Document