A Computer Modelling Study of the Structure of a-C:H

1992 ◽  
Vol 270 ◽  
Author(s):  
D.W. Huxley ◽  
R.J. Newport ◽  
A.N. North ◽  
J.K. Walters
Keyword(s):  
Exploratory Study ◽  
Model Building ◽  
Computer Modelling ◽  
Bond Angle ◽  
Distribution Functions ◽  
Model Structure ◽  
Reverse Monte Carlo ◽  
X Ray ◽  
Pair Distribution Functions ◽  
Carbon Network

ABSTRACTNeutron diffraction data has been used as input to a computer-modelling algorithm based on the “Reverse Monte Carlo” technique. Using this method the positions of ∼ 5000 “atoms” in a box, with full periodicity, are altered until the associated model structure factor agrees with the analogous experimental curve to within errors. It is then possible to estimate the partial pair distribution functions (i.e. those associated with C-C, C-H and H-H correlations), bond angle distributions, coordination number distributions, etc. Whilst X-ray data is well-conditioned for the study of the carbon-carbon network, neutrons are sensitive to the interference terms involving hydrogen. We present an exploratory study of the effectiveness of the RMC method in this context, and suggest viable options for the future use of the method in model building.

scholarly journals Extended range X-ray pair distribution functions

2020 ◽  
Vol 955 ◽  
pp. 163318 ◽  
Author(s):  
C.J. Benmore ◽  
O.L.G. Alderman ◽  
D. Robinson ◽  
G. Jennings ◽  
A. Tamalonis ◽  
...  
Keyword(s):  
Distribution Functions ◽  
X Ray ◽  
Extended Range ◽  
Pair Distribution Functions

Extracting differential pair distribution functions usingMIXSCAT

2010 ◽  
Vol 43 (3) ◽  
pp. 635-638 ◽  
Author(s):  
Caroline Wurden ◽  
Katharine Page ◽  
Anna Llobet ◽  
Claire E. White ◽  
Thomas Proffen
Keyword(s):  
Distribution Functions ◽  
Program Package ◽  
Scattering Data ◽  
X Ray ◽  
Differential Structure ◽  
Structure Factors ◽  
Differential Pair ◽  
User Friendly ◽  
Pair Distribution Functions

Differently weighted experimental scattering data have been used to extract partial or differential structure factors or pair distribution functions in studying many materials. However, this is not done routinely partly because of the lack of user-friendly software. This paper presentsMIXSCAT, a new member of theDISCUSprogram package.MIXSCATallows one to combine neutron and X-ray pair distribution functions and extract their respective differential functions.

scholarly journals xINTERPDF: a graphical user interface for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data

2018 ◽  
Vol 51 (5) ◽  
pp. 1498-1499
Author(s):  
Chenyang Shi
Keyword(s):  
User Interface ◽  
Organic Compounds ◽  
Graphical User Interface ◽  
Distribution Functions ◽  
Scattering Data ◽  
Total Scattering ◽  
X Ray ◽  
Software Program ◽  
Pair Distribution Functions

A new software program, xINTERPDF, that analyzes the intermolecular correlations in organic compounds via measured X-ray total scattering data is described.

Comparison of total scattering data from various sources: the case of a nanometric spinel

2015 ◽  
Vol 30 (S1) ◽  
pp. S65-S69 ◽  
Author(s):  
Giorgia Confalonieri ◽  
Monica Dapiaggi ◽  
Marco Sommariva ◽  
Milen Gateshki ◽  
Andy N. Fitch ◽  
...  
Keyword(s):  
High Resolution ◽  
High Energy ◽  
European Synchrotron Radiation Facility ◽  
Distribution Functions ◽  
Scattering Data ◽  
Data Set ◽  
Total Scattering ◽  
X Ray ◽  
Fair Comparison ◽  
Pair Distribution Functions

Total scattering data of nanocrystalline gahnite (ZnAl2O4, 2–3 nm) have been collected with three of the most commonly used instruments: (i) ID31 high-resolution diffractometer at the European Synchrotron Radiation Facility (ESRF) (Qmax = 22 Å−1); (ii) ID11 high-energy beamline at the ESRF (Qmax = 26.6 Å−1); and (iii) Empyrean laboratory diffractometer by PANalytical with molybdenum anode X-ray tube (Qmax = 17.1 Å−1). Pair distribution functions (PDFs) for each instrument data-set have been obtained, changing some of the parameters, by PDFgetX3 software, with the aim of testing the software in the treatment of different total scattering data. The material under analysis has been chosen for its nanometric (and possibly disordered) nature, to give rise to a challenge for all the diffractometers involved. None of the latter should have a clear advantage. The PDF and F(Q) functions have been visually compared, and then the three PDF sets have been used for refinements by means of PDFgui suite. All the refinements have been made exactly in the same way for the sake of a fair comparison. Small differences could be observed in the experimental PDFs and the derived results, but none of them seemed to be significant.

scholarly journals Analysis of short-range order in Cu3Au using X-ray pair distribution functions

2017 ◽  
Vol 125 ◽  
pp. 15-26 ◽  
Author(s):  
L.R. Owen ◽  
H.Y. Playford ◽  
H.J. Stone ◽  
M.G. Tucker
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Distribution Functions ◽  
Range Order ◽  
X Ray ◽  
Pair Distribution Functions

Structure and Properties of the GeAsS Glasses from Ab initio Calculations

2014 ◽  
Vol 1035 ◽  
pp. 502-507
Author(s):  
Li An Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Bond Angle ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structure And Properties ◽  
Bond Angle Distribution ◽  
Pair Distribution Functions

The structure and properties of the GexAsxS100-2x have been studied by ab initio molecular dynamics simulation. By calculating the pair distribution functions, bond angle distribution functions, we analyze the structure and properties of the alloys. Calculations show that Ge and As are all well combined with S atoms. When x is smaller than 25.0 the binding increases with x , when x is larger than 25.0 the binding decreases with increasing x . The intervention of As atom does not affect the GeS2 formation in Ge40As40S80

scholarly journals X-ray Scattering and O–O Pair-Distribution Functions of Amorphous Ices

2018 ◽  
Vol 122 (30) ◽  
pp. 7616-7624 ◽  
Author(s):  
Daniel Mariedahl ◽  
Fivos Perakis ◽  
Alexander Späh ◽  
Harshad Pathak ◽  
Kyung Hwan Kim ◽  
...  
Keyword(s):  
Distribution Functions ◽  
X Ray ◽  
X Ray Scattering ◽  
Amorphous Ices ◽  
Pair Distribution Functions ◽  
Ray Scattering
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