Local Structures of Bi0.5(Na0.8K0.2)0.5TiO3 Studied by Using a Neutron Pair Distribution Function Analysis and Reverse Monte Carlo Modeling

2010 ◽  
Vol 60 (12) ◽  
pp. 1282-1287
Author(s):  
Sun-hwa KIM ◽  
Il-Kyoung JEONG*
Keyword(s):  
Monte Carlo ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
Local Structures ◽  
Neutron Pair

Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair-distribution function

2008 ◽  
Vol 41 (4) ◽  
pp. 705-714 ◽  
Author(s):  
Victor Krayzman ◽  
Igor Levin ◽  
Mathew G. Tucker
Keyword(s):  
Monte Carlo ◽  
Distribution Function ◽  
Solid Solutions ◽  
Pair Distribution Function ◽  
Computer Software ◽  
Real Space ◽  
Reverse Monte Carlo ◽  
Total Scattering ◽  
X Ray ◽  
Local Structures

Reverse Monte Carlo (RMC) refinements using a combined real-space fit of the neutron/X-ray total scattering pair-distribution function (PDF) and the extended X-ray absorption fine structure (EXAFS) were developed and implemented as an extension to the public domain computer softwareRMCProfile. The effectiveness of combined PDF/EXAFS RMC refinements was tested using perovskite Ca(Zr,Ti)O3solid solutions. The analyses revealed that combining two types of data yields correct distributions of the Ti—O and Zr—O distances that could not be recovered using either of the techniques alone because of the substantial overlap between the Ti—O and Zr—O partial PDFs. The combined refinements enabled reasonably accurate reproduction of most of the local structure characteristics, including the dependence of Ca displacements on the localB-cation coordination around Ca.

Oxygen Vacancy Distribution and Electron Localization on Nanocube CeO2(100)

2021 ◽  
Author(s):  
Weihua Ji ◽  
Na Wang ◽  
Qiang Li ◽  
He Zhu ◽  
Kun Lin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Oxygen Vacancies ◽  
Electron Localization ◽  
Reverse Monte Carlo ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair ◽  
Vacancy Distribution ◽  
Neutron Total Scattering

In this work, the oxygen vacancies distribution in the 5nm CeO2 nanocubes was determined by Reverse Monte Carlo (RMC) simulations for the neutron total scattering atomic pair distribution function (PDF)...

Local Atomic Ordering in BaTaO2N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory.

ChemInform ◽  
2007 ◽  
Vol 38 (42) ◽  
Author(s):  
Katharine Page ◽  
Matthew W. Stoltzfus ◽  
Young-Il Kim ◽  
Thomas Proffen ◽  
Patrick M. Woodward ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Distribution Function ◽  
Pair Distribution Function ◽  
Density Functional ◽  
Function Analysis ◽  
Atomic Ordering ◽  
Functional Theory ◽  
Neutron Pair

scholarly journals Reverse Monte Carlo modeling for local structures of noble metal nanoparticles using high-energy XRD and EXAFS

RSC Advances ◽  
2019 ◽  
Vol 9 (51) ◽  
pp. 29511-29521 ◽  
Author(s):  
Masafumi Harada ◽  
Risa Ikegami ◽  
Loku Singgappulige Rosantha Kumara ◽  
Shinji Kohara ◽  
Osami Sakata
Keyword(s):  
Monte Carlo ◽  
Metal Nanoparticles ◽  
High Energy ◽  
Atomic Scale ◽  
Noble Metal Nanoparticles ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
3 Dimensional ◽  
Local Structures ◽  
Structure Of Metal

3-Dimensional atomic-scale structure of metal nanoparticles obtained by RMC-based simulations using HEXRD and EXAFS data.

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