Search results for "pair distribution function"
showing 10 items of 13 documents
Average versus local structure in K2NiF4-type LaSrAlO4: direct experimental evidence of local cationic ordering
2012
The long-range ordering of a crystalline material can be accurately determined by analyzing the Bragg intensities and positions. In contrast, direct observation of short-range ordering in crystalline materials, which is increasingly considered of fundamental importance to unravel the structure-property relationships that underpin their technological applications, is a challenging task. In this study we have investigated the structure of LaSrAlO4, a representative example of compounds with the K2NiF4-type structure. By the combined use of synchrotron and neutron diffraction, pair distribution function analysis, Al-27 MQMAS NMR and atomistic simulations we have highlighted differences between…
Real-Time Observation of “Soft” Magic-Size Clusters during Hydrolysis of the Model Metallodrug Bismuth Disalicylate
2021
International audience; Colloidal bismuth therapeutics have been used for hundreds of years, yet remain mysterious. Here we report an X-ray pair distribution function (PDF) study of the solvolysis of bismuth disalicylate, a model for the metallodrug bismuth subsalicylate (Pepto-Bismol). This reveals catalysis by traces of water, followed by multistep cluster growth. The ratio of the two major species, {Bi9O7} and {Bi38O44}, depends on exposure to air, time, and the solvent. The solution-phase cluster structures are of significantly higher symmetry in comparison to solid-state analogues, with reduced off-center Bi3+ displacements. This explains why such “magic-size” clusters can be both stab…
Properties of condensed spin-aligned atomic hydrogen from variational calculations
1979
The optimal Jastrow-type ground-state wave function of spin-aligned atomic hydrogen is calculated using the pair potential of Kolos and Wolniewicz. The optimization is performed by solving the Euler equation in the hypernetted chain approximation. Accurate energies as well as pair-distribution functions are obtained. The Bose-Einstein condensate fraction is evaluated from the one-particle momentum distribution. The pair distribution function is also used to obtain stability criteria for the system and minimal values for the aligning magnetic field are calculated at low densities. The resulting values of the minimal aligning fields are considerably higher than those obtained previously.
Pressure-induced amorphization of YVO4:Eu3+ nanoboxes
2016
A structural transformation from the zircon-type structure to an amorphous phase has been found in YVO4:Eu3+ nanoboxes at high pressures above 12.7 GPa by means of x-ray diffraction measurements. However, the pair distribution function of the high-pressure phase shows that the local structure of the amorphous phase is similar to the scheelite-type YVO4. These results are confirmed both by Raman spectroscopy and Eu3+ photoluminescence which detect the phase transition to a scheelite-type structure at 10.1 and 9.1 GPa, respectively. The irreversibility of the phase transition is observed with the three techniques after a maximum pressure in the upstroke of around 20 GPa. The existence of two …
Structure of Liquids
2014
An Introduction to the description of the static structure of simple liquids is given. The principle quantity, which describes this structure is the structure factor, which can be measured with neutron and X-ray diffraction. The structure factor is the Fourier transform of the radial pair distribution function, which describes the statistics of the atoms around a given one. Several theories are introduced for calculating this quantities. It is shown that the structure of liquid metals is dominated by their hardcore repulsion. In the low-wavenumber limit the structure factor is related to the compressibility of the liquid. In this limit deviations from the hard-core model become importent, w…
Neutron Scattering Studies on the Crystallization of Polymers
1985
Abstract Neutron scattering on mixtures of deuterated and undeuterated molecules offer a new approach for solving long standing problems of the structure of semicrystalline polymers. The various ranges of the amount of the scattering vector q yield different informations. From small angle studies the radius of gyration Rg can be obtained, which does not change markedly by crystallization. The scattering intensity in “the intermediate angle range yields mainly the average distance of the crystalline stems. Experimental results show that not only Rg remains almost constant, but that also the pair distribution function g(r) of the monomer units for r«Rg does not change appreciably during cryst…
Preparation and characterization of Pd2Sn nanoparticles
2007
We report a non-aqueous solution preparation of Pd{sub 2}Sn nanoparticles with sizes near 20 nm. The intermetallic compound with the Co{sub 2}Si structure has been characterized using transmission electron microscopy, Rietveld refinement of synchrotron X-ray and neutron powder diffraction, and real-space pair distribution function analysis of high-energy synchrotron X-ray scattering. We also present a description of the electronic structure of this covalent intermetallic using density functional calculations of the electronic structure.
Molecular dynamics simulations of colloids: Supercooled Yukawa systems
2007
We performed molecular dynamics simulations on one and two component Yukawa systems. Cooling the system down and inspecting pair distribution functions (pdf) and bond correlation functions (bcf) we found the one component system to crystallize into a bcc-like lattice rather than an fcc lattice which is the stable phase of the simulated system at low temperatures. Upon cooling the two component system freezes into a glassy state without exhibiting crystalline structure in pdf or bcf. We define particle excess functions which show that spacial fluctuations in the number density of particles of the different components decay quite slowly. Therefore we believe that a well defined state of the t…
Préparation et spéciation d’oxo-clusters de métaux du bloc p
2022
The main subject of this thesis is the use of Pair Distribution Function (PDF) analysis for solution phase speciation during metal-cluster growth. The PDF method allows the extraction of structural information from a sample in the form of an atom-atom distance distribution via Fourier transform of synchrotron X-ray scattering data. The growth mechanisms of two solution-based systems are analysed in this thesis. Precursor materials are synthesized through a mechanochemical method that was developed and shown to be able to access a wide range of related systems.Mechanochemical routes of synthesizing bismuth Active Pharmaceutical Ingredients (APIs) were investigated and optimised. Samples were…
A real-space approach to the analysis of stacking faults in close-packed metals: G(r) modelling and Q-space feedback
2019
An R-space approach to the simulation and fitting of a structural model to the experimental pair distribution function is described, to investigate the structural disorder (distance distribution and stacking faults) in close-packed metals. This is carried out by transferring the Debye function analysis into R space and simulating the low-angle and high-angle truncation for the evaluation of the relevant Fourier transform. The strengths and weaknesses of the R-space approach with respect to the usual Q-space approach are discussed.