Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm

A simple Reverse Monte Carlo algorithm for structure simulations of multi-component amorphous solids is presented. The described algorithm is based on the standard reverse Monte Carlo method,1,2 developed for the monoatomic case, the application for poliatomic case being assured by using the Warren–Krutter–Morningstar approximation.3 An application for metal-metalloid glasses is also presented.

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Null-collision meshless Monte-Carlo - A new reverse Monte-Carlo algorithm designed for laser-source emission in absorbing/scattering inhomogeneous media

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2021.107725 ◽

2021 ◽

pp. 107725

Author(s):

M. Sans ◽

M. El Hafi ◽

V. Eymet ◽

V. Forest ◽

R. Fournier ◽

...

Keyword(s):

Monte Carlo ◽

Inhomogeneous Media ◽

Monte Carlo Algorithm ◽

Laser Source ◽

Reverse Monte Carlo ◽

Source Emission

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The Structural Analysis of Non-crystalline Materials by the Anomalous X-ray Scattering Coupled with Reverse Monte Carlo Simulation

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.48.81 ◽

2006 ◽

Vol 48 (1) ◽

pp. 81-85

Author(s):

Kazumasa SUGIYAMA ◽

Masatoshi SAITO

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Structural Analysis ◽

Reverse Monte Carlo ◽

Crystalline Materials ◽

X Ray ◽

X Ray Scattering ◽

Reverse Monte Carlo Simulation ◽

Ray Scattering

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Structural analysis of WO3-TeO2 glasses by neutron, high energy X-ray diffraction, reverse Monte Carlo simulations and XANES

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2018.05.003 ◽

2018 ◽

Vol 495 ◽

pp. 27-34 ◽

Cited By ~ 8

Author(s):

Atul Khanna ◽

Margit Fábián ◽

Hirdesh ◽

P.S.R. Krishna ◽

Christopher J. Benmore ◽

...

Keyword(s):

Monte Carlo ◽

Structural Analysis ◽

Monte Carlo Simulations ◽

High Energy ◽

Reverse Monte Carlo ◽

X Ray Diffraction ◽

X Ray

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Reverse Monte Carlo Analysis of Powder Patterns

Journal of Applied Crystallography ◽

10.1107/s0021889896000908 ◽

1996 ◽

Vol 29 (3) ◽

pp. 285-290 ◽

Cited By ~ 11

Author(s):

W. Montfrooij ◽

R. L. McGreevy ◽

R. Hadfield ◽

N. H. Andersen

Keyword(s):

Monte Carlo ◽

Bragg Peak ◽

Monte Carlo Analysis ◽

Monte Carlo Algorithm ◽

Reverse Monte Carlo ◽

Peak Intensity ◽

Thermal Displacements ◽

Diffraction Patterns ◽

Best Fit

A Monte Carlo algorithm for the analysis of powder diffraction patterns is presented. One aim of this algorithm, which can be used as a supplement to the regular Rietveld refinement, is to provide a self-consistent determination of the thermal displacements of the atoms. This is achieved by modelling the total scattered intensity, comprising both the Bragg peak intensity and the diffuse contribution to the spectrum from the scattering density of an assembly of atoms. This assembly, which is constructed by the reverse Monte Carlo technique so as to yield a best fit with the data, is then used to calculate the average atomic thermal displacements. This allows for a refinement that, in principle, no longer requires angle-dependent background parameters, and that is well suited for dealing with highly anisotropic Debye–Waller factors and split atomic sites.

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