Computer program for radial distribution calculation from known bonding topologies

D’Antonio, Peter; Konnert, J. H.

doi:10.1107/s0021889880012551

Cited by 15 publications

(1 citation statement)

References 4 publications

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“…The YFea-C curve is a theoretical RDF for YFe2 based on the bonding topology of the crystalline MgCu 2 Laves phase (Wernick, 1967) calculated with the RADMOR program (D'Antonio & Konnert, 1980). RADMOR is a radial distribution modeling routine which calculates directly the radial distribution function that would be obtained from electron, X-ray and neutron diffraction from spherical regions of known topology.…”

Section: Qi(q) the Smooth (S) Intensities And The Noise (E-s)mentioning

confidence: 99%

Structural ordering in amorphous TbFe₂and YFe₂

D’Antonio¹,

Konnert²,

Rhyne³

et al. 1982

J Appl Cryst

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Total neutron scattering data were collected on sputtered YFe2 at 298 K and TbFez at 423 K with a wavelength of 0"7 A. The TbFe2 data were collected above the magnetic ordering temperature of 383 K. In addition, the elastic neutron scattering of TbFe2 was measured with the use of a pyrolytic graphite analyzer at a wavelength of 1.5/~, and its total X-ray scattering was measured with Mo radiation and a silicon-lithium drifted detector. Experimental radial distribution functions, with statistical error limits, were calculated. Errors due to an incorrect background, scaling of the data and termination effects were minimized. The scale and shape of the experimental background and the coordination numbers, internuclear distances and disorder parameters, for the first six coordination spheres, have been determined. The contribution of paramagnetic inelastic scattering from TbFe2 to the total neutron scattering is quite appreciable. The shape of the background scattering, which goes through a maximum, is indicative of residual coherence and suggests shortrange magnetic ordering where neighboring atom spins are aligned. These effects are not observed in YFe2, nor in the elastic TbFe2 data. The metallic glasses have a structural topology which is quite different from that found in their crystalline analogues. The transition-metal substructure, consisting of corner-sharing tetrahedra, is the only aspect of the crystalline topology preserved in the amorphous phase. The structural parameters suggest a tendency of the rare-earth atoms to cluster, thereby decreasing the number of Fe nearest neighbors relative to the crystalline structure.

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Section: Qi(q) the Smooth (S) Intensities And The Noise (E-s)mentioning

confidence: 99%

Structural ordering in amorphous TbFe₂and YFe₂

D’Antonio¹,

Konnert²,

Rhyne³

et al. 1982

J Appl Cryst

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Radial atomic distribution function and structure models of isotactic polypropylene

Marigo

Martorana

Marega

et al. 1987

Makromol. Chem., Rapid Commun.

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Structure flexibility of iridium metal aggregates. Comparison with platinum and rhodium

Bergeret

Gallezot

1989

Small Particles and Inorganic Clusters

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The atomic structure of iridium aggregates occluded in zeolite has been studied by radial electron distribution from X-ray scattering data taken under different atmospheres. The interatomic distances in 1-2 nm naked aggregates are contracted with respect to the bulk distances. The adsorption of hydrogen produces a relaxation but a residual contraction remains unlike in the case of platinum aggregates. The carbon monoxide adsorption produces little effect on the position of surface iridium atoms unlike on platinum and rhodium. The lack of structure flexibility of iridium aggregates is probably due to the higher cohesive energy of iridium.

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Computer program for radial distribution calculation from known bonding topologies

Cited by 15 publications

References 4 publications

Structural ordering in amorphous TbFe₂and YFe₂

Structural ordering in amorphous TbFe₂and YFe₂

Radial atomic distribution function and structure models of isotactic polypropylene

Structure flexibility of iridium metal aggregates. Comparison with platinum and rhodium

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Computer program for radial distribution calculation from known bonding topologies

Cited by 15 publications

References 4 publications

Structural ordering in amorphous TbFe2and YFe2

Structural ordering in amorphous TbFe2and YFe2

Radial atomic distribution function and structure models of isotactic polypropylene

Structure flexibility of iridium metal aggregates. Comparison with platinum and rhodium

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Product

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Structural ordering in amorphous TbFe₂and YFe₂

Structural ordering in amorphous TbFe₂and YFe₂