scholarly journals Likelihood weighting of partial structure factors using spline coefficients

2005 ◽  
Vol 38 (1) ◽  
pp. 193-198 ◽  
Author(s):  
Kevin Cowtan
Keyword(s):  
Spline Functions ◽  
Partial Structure ◽  
Structure Factors ◽  
The Stability ◽  
Smooth Spline

A method for the weighting of structure factors from an incomplete and inaccurate model is described which relies on the fitting of smooth spline functions of resolution. The use of smooth spline functions avoids the problems of discontinuities introduced when performing calculations in resolution shells. The complexity of the functions to be fit may be varied by changing the number of spline parameters. This approach is used to investigate the stability of the problem when data are limited.

CALCULATION OF THE PARTIAL STRUCTURE FACTORS IN BINARY LIQUID ALLOYS BY A THERMODYNAMICAL APPROACH

1980 ◽  
Vol 41 (C8) ◽  
pp. C8-586-C8-589
Author(s):  
M. Favre-Bonte ◽  
J. C. Joud ◽  
P. Hicter ◽  
P. Desre
Keyword(s):  
Liquid Alloys ◽  
Partial Structure ◽  
Binary Liquid ◽  
Structure Factors

DETERMINATION BY POLARIZED NEUTRON DIFFRACTION OF THE THREE PARTIAL STRUCTURE FACTORS OF A Co81.511B18.5 GLASS

1982 ◽  
Vol 43 (C9) ◽  
pp. C9-23-C9-29
Author(s):  
J. M. Dubois ◽  
P. Chieux ◽  
G. Le Caer ◽  
J. Schweitzer ◽  
J. Bletry
Keyword(s):  
Neutron Diffraction ◽  
Partial Structure ◽  
Structure Factors ◽  
Polarized Neutron

The partial structure factors of liquid alloys

1967 ◽  
Vol 16 (62) ◽  
pp. 171-175 ◽  
Author(s):  
J.E. Enderby ◽  
D.M. North ◽  
P.A. Egelstaff
Keyword(s):  
Liquid Alloys ◽  
Partial Structure ◽  
Structure Factors

Scanning system for high-energy electron diffractometry

1999 ◽  
Vol 32 (6) ◽  
pp. 1033-1038 ◽  
Author(s):  
A. S. Avilov ◽  
A. K. Kuligin ◽  
U. Pietsch ◽  
J. C. H. Spence ◽  
V. G. Tsirelson ◽  
...  
Keyword(s):  
High Energy ◽  
Scanning System ◽  
Registration System ◽  
Hartree Fock ◽  
Intensity Measurements ◽  
Structure Factors ◽  
Additional Control ◽  
Thin Polycrystalline ◽  
The Stability ◽  
Electron Diffractometry

A new electron diffractometer with a diffraction-pattern scanning system in front of a fixed counter has been developed. Significant improvement was achieved in the measured diffraction intensities by using fast electronics and additional control of the stability of the electron beam. The measurement of and accounting for the gear-frequency characteristic of the registration system was performed, and the signal accumulation mode for intensity measurements together with advanced statistical data processing were employed. Good agreement between the experimental and Hartree–Fock structure factors for LiF, NaF and MgO was achieved (to avoid strong extinction effects, rather thin polycrystalline films were used as samples).

Semi-Empirical Fitting of Partial Pair Correlation Functions of Amorphous Alloys

1995 ◽  
Vol 50 (12) ◽  
pp. 1205-1218
Author(s):  
E. Sváb ◽  
F. Hajdu ◽  
Gy. Mészáros
Keyword(s):  
Amorphous Alloys ◽  
Structural Parameters ◽  
Pair Correlation ◽  
Analytical Formula ◽  
Partial Structure ◽  
Fitting Procedure ◽  
Atomic Pair ◽  
Structure Factors ◽  
Characteristic Features ◽  
Semi Empirical

Abstract A semi-empirical fitting procedure has been developed and used in analysing the characteristic features of the partial structure factors of binary amorphous alloys. An analytical formula is given to fit the experimental atomic pair correlation function as a sum of Gaussians. The inverse Fourier transform of the fitted terms reproduces all features of the experimental structure function. In addition to the structural parameters, the modelling gives a quantitative explanation for the complex origin of characteristic features in the diffraction pattern such as pre-peak, pre-minimum, and split peaks in the partial structure factor.

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