IFO: a Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions for Disordered Materials

Abstract

IFO is a newly developed computer program which transforms experimental structure factors for disordered materials to atomic distribution functions by employing an image‐reconstruction‐type technique. The transformation is carried out through a Monte Carlo search for an atomic distribution function which is a smooth, i.e. free of termination and other spurious ripples, real‐space image of a given experimental structure factor. IFO has been tested on a number of data‐sets and its efficiency has been demonstrated. The program is considered to be a useful tool for controlling and improving the quality of experimental structure functions for disordered materials.

Atomic ordering inCax/2AlxSiPetkov1, Gerber2, Himmel3 1998Phys. Rev. BSelf Cite3312190View full textAdd to dashboardCite

“…The particular MEM calculations were carried out with the help of the newly developed program IFO. 31 As one can see in Fig. 3 the application of MEM reduces the amplitudes of the spurious oscillations and termination ripples in real space which is well documented by the smooth behavior of the G(r) data at low values of r. As one can see in Fig.…”

“…The check was carried out with the use of statistical procedures based on the maximum entropy method ͑MEM͒ which have proved to be quite efficient in identifying and removing statistical and systematic errors from structure data for disordered materials. [29][30][31] Structure factors and atomic distribution functions derived by subjecting the experimental ones to maximum-entropy-type analyses are shown in Figs. 2 and 3.…”

Temperature dependent total scattering structural study of CaCu3Ti4O12

“…X-ray diffraction data were processed with help of the programs RAD 16 and IFO. 17 The X-ray diffraction PDFs investigated here use data up to Q max = 24Å −1 . Data have been analyzed using the Rietveld method performed by GSAS program.…”

Polyhedral Units and Network Connectivity in Calcium Aluminosilicate Glasses from High-Energy X-Ray Diffraction

“…All data processing was done using the program RAD [11]. To further improve the statistical accuracy of the experimental data in reciprocal space and reduce the unphysical high-frequency noise in real space, a smooth line was placed through the Q͓S͑Q͒ 2 1͔ data points of wave vectors higher than 20 Å 21 with the use of statistical procedures based on the maximum entropy method [12]. The data for the Fourier transform were then terminated at Q max 40 Å 21 beyond which the signal to noise ratio of the unsmoothed data became unfavorable.…”