STRUCTURE OF IRON RICH AMORPHOUS Fe-Zr BY ANOMALOUS DIFFRACTION

1988 ◽  
Vol 02 (01) ◽  
pp. 37-47 ◽  
Author(s):  
M. LARIDJANI ◽  
J. F. SADOC
Keyword(s):  
Distribution Functions ◽  
Anomalous Scattering ◽  
Radial Distribution Functions ◽  
X Ray Diffraction ◽  
Curved Space ◽  
X Ray ◽  
Partial Interference ◽  
Theoretical Results ◽  
Space Approach ◽  
Good Agreement

X-ray diffraction using anomalous scattering yields to partial interference functions and radial distribution functions for an amorphous Fe 90 Zr 10 alloy. These results are compared with icosahedral models obtained from the curved space approach. A good agreement is observed which supports both X-ray results and theoretical results.

Structural Study of a Decagonal Al75Fe15Ni10 Alloy by Anomalous X-ray Scattering (AXS) Method

1991 ◽  
Vol 46 (7) ◽  
pp. 605-608 ◽  
Author(s):  
E. Matsubara ◽  
Y. Waseda ◽  
A. P. Tsai ◽  
A. Inoue ◽  
T. Masumoto
Keyword(s):  
Structural Study ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

A structural study of an as-quenched decagonal Al75Fe15Ni10 alloy has been carried out by anomalous x-ray scattering (AXS) as well as ordinary x-ray diffraction. The environmental radial distribution functions (RDFs) for Fe and Ni determined by the AXS measurements turned out to resemble each other and to be similar to the ordinary RDF obtained by ordinary x-ray diffraction. These results clearly show that the Ni and Fe atoms are homogeneously distributed and occupy the same sites in the decagonal structure of Al75Fe15Ni10.

Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation

2015 ◽  
Vol 71 (4) ◽  
pp. 406-415
Author(s):  
Anaelle Tilborg ◽  
Andrea Carletta ◽  
Johan Wouters
Keyword(s):  
Organic Salt ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Conformational Studies ◽  
X Ray ◽  
Hydrogen Bond Interactions ◽  
Structural Database ◽  
Theoretical Results ◽  
Insight Into ◽  
Good Agreement

We present here a new structure of a 1:1 salt of trimethoprim with hemifumarate, highlighted by single-crystal X-ray diffraction and computational conformational studies. This salt was formed during cocrystallization assays conducted to combine trimethoprim and other APIs whose combination exhibits interesting properties. Theoreticalin vacuoinvestigations have been performed on the organic salt through a DFT two-dimensional conformational scan of torsion angles between the two aromatic moieties of trimethoprim. The evaluation of relative energies for hydrogen-bond interactions in the structure has also been performed. Comparison with conformational data from structures implying trimethoprim retrieved from the Cambridge Structural Database (CSD) shows good agreement with theoretical results, proving the validity of vacuumab initiocalculations in describing the energetic landscape of the molecule and thereby gain initial insight into the prediction process for possible new conformations and therefore potential new polymorphs.

Model Calculation for the Fe80B20 Alloy Glass

1982 ◽  
Vol 37 (6) ◽  
pp. 611-612 ◽  
Author(s):  
T. Fujiwara ◽  
H. S. Chen ◽  
Y. Waseda
Keyword(s):  
Neutron Diffraction ◽  
Model Calculation ◽  
Radial Distribution ◽  
Short Distance ◽  
Random Packing ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Model Structures

Abstract Three partial radial distribution functions [RDF’s] are calculated by means of relaxed dense-random packing models for a Fe80B20 glass. The model structures reproduce fairly well recently reported experimental partial RDF's derived from x-ray diffraction and neutron diffraction using isotopic substitutional methods. Most significantly, both the model calculated by means of relaxed dense-random packing models GBB (r), the appearance of a subpeak on the short distance side of the first peak.

An X-Ray Diffraction Study on the Structure of Concentrated Aqueous Caesium Iodide and Lithium Iodide Solutions

1987 ◽  
Vol 42 (4) ◽  
pp. 367-376 ◽  
Author(s):  
Yusuke Tamura ◽  
Isao Okada ◽  
Hitoshi Ohtaki ◽  
Toshio Yamaguchi
Keyword(s):  
Ion Pairs ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
X Ray Diffraction ◽  
Lithium Iodide ◽  
X Ray ◽  
Iodide Ions ◽  
X Ray Scattering ◽  
Hydration Structure ◽  
Contact Ion Pairs

X-Ray scattering measurements of 2.78 and 5.56 molal aqueous solutions of caesium iodide and 2.78 and 6.05 molal lithium iodide were carried out at 293 and 343 K Differences in the radial distribution functions (DRDFs) have been obtained between the caesium iodide and lithium iodide solutions of similar composition, the latter being taken as a reference for the data analysis of the former. The DRDFs show a peak arising from Cs - I contact-ion-pairs at 390 pm for all the caesium iodide solutions. The hydration structure of the caesium and iodide ions has been revealed. Effects of the concentration and temperature on the formation of ion-pairs and on the hydration structure of the ions are discussed

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