Structure determination of Ls-threonine by neutron diffraction

The structure of the aminoacid, L_s-threonine [NH ₃ ⁺ CH(CHOHCH₃)COO^?], space groupP2₁2₁2₁,a=13.630(5),b=7.753(1),c=5.162(2) Å,z=4, has been determined from neutron diffraction data using direct methods. The intensities of 1148 neutron Bragg reflections were measured from a single crystal. The structural parameters were refined by the method of least squares using anisotropic temperature factors. The finalR(F ²) is 0.068. The structure was also refined from the x-ray data of Shoemakeret al (1950J. Am. Chem. Soc. 72 2328); there is good agreement between the two sets of heavy atom parameters. The parameters of hydrogen atoms are of course more precisely determined in our neutron study. The molecular conformation and the hydrogen bonding scheme are discussed. Weighted average values of bond distances and angles from 14 aminoacid structures with ionized carboxylic groups studied by neutron diffraction at Brookheven and Trombay are also presented.     

Density of states of impurity bands in semiconductors

The formalism of Matsubara-Toyozawa for impurity bands in semiconductors is extended by including the correlation effect on electron hopping matrix elements. The density of states of impurity bands for various impurity concentrations is computed numerically. The comparison with Matsubara-Toyozawa's result indicates that the impurity bandwidth is drastically reduced by electron correlation.     

The determination of the magnetic structure of DyCrO4 by neutron diffraction

At room temperature DyCrO₄ has the tetragonal zircon structure. Susceptibility measurements show that DyCrO₄ is ferromagnetic below 23 K. Neutron diffraction from a powder sample yield the magnetic structure. Using a computer program, which was developed for the determination of non-collinear and spiral structures, several models allowed by symmetry were compared with the experiment. It turns out that the Dy-moments and the Cr-moments as well order parallel in the a-b-plane. For the Dy-moment a value of 12μ_B and for the ratio of the Cr- to the Dy-moment a value of $\text{1}\text{10}$ was found.     

Density of localized states and linear specific heat for anderson model of amorphous semiconductors

The Anderson model is used to describe the role of electron correlation in localized states in amorphous semiconductors. We adopt a quasiparticle approach and discuss both the Fermi level pinning and the linear specific heat in terms of temperature and concentration changes of the one-particle density of states.Dedicated to Professor Miroslav Trlifaj on the occasion of his sixtieth birthday.     

Structural studies of liquid alcohols by neutron diffraction

Neutron diffraction measurements have been made on methyl alcohol at room temperature for an incident wavelength of 0·94 Å. Cross sections have been obtained for CD₃OD, CD₃OH, and mixtures of these compounds. These data are subtracted to obtain the separated structure factors for intermolecular H₀H₀, the hydroxyl components, and the non-hydroxyl components. The Fourier transformations of the structure factors show components of both intra- and intermolecular distribution functions. Width parameters obtained from model fits are too large for thermal vibrations and are interpreted as geometrical broadening due to the stretching of bonds, variations in bond angles, and rotation of the methyl group. Differences in the real space distribution function between hydrogen and deuterium are noted.     

Texture analysis of bronze age axes by neutron diffraction

Neutron diffraction has been utilised as a non-invasive diagnostic tool to gain insight into the ancient metallurgic and manufacturing techniques employed for the production of three bronze age axes from archaic to late bronze age (20th to 13th Century BC). The analysed bronze artefacts are from the “Terramare” and other bronze age settlements near Modena, Italy. Neutron diffraction provides the alloy and phase compositions in a totally non destructive approach, without interference from surface alteration and corrosion layers. Furthermore, neutron based texture analysis, with the advantage of large grain statistics deep into the bulk, provides details of the production techniques that can complement traditional metallographic examinations, and may provide unique information for samples that cannot suffer invasive treatments. PACS 61.12.Ld; 81.05.Bx     

Industrial applications of neutron diffraction

Neutron diffraction (or, to be more general, neutron scattering) is a most versatile and universal tool, which has been widely employed to probe the structure, the dynamics and the magnetism of condensed matter. Traditionally used for fundamental research in solid state physics, this technique more recently has been applied to problems of immediate industrial interest, as illustrated in examples covering the main fields of endeavour.     

Study of directionally solidified ceramics by neutron diffraction methods

The effect of the growth rate of directionally solidified Al₂O₃-Y₃Al₅O₁₂ ceramics on the structural perfection of the two-phase material is studied by low-angle neutron scattering, as well as by constant-wavelength and time-of-flight neutron diffraction methods. When the growth rate is high, the orientation and size of Y₃Al₅O₁₂ needles remain unchanged, while the Al₂O₃ matrix phase decomposes into crystallites. Neutron diffraction methods are viewed as an effective tool for flexible crystal growth control.     

Experimental structure factor of liquid mercury by neutron diffraction

Summary The experimental determination of the static structure factor of liquid mercury at room temperature has been done by employing a neutron beam from a steady source (Triga reactor at Casaccia, Rome). The anomalous behaviour of the structure factor has been found enough in agreement with previous X-ray measurements. The present data have been used to test a potential function including Friedel oscillations, by a Monte Carlo simulation.

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Riassunto Il fattore di struttura statico del mercurio liquido è stato misurato a temperatura ambiente per mezzo della diffrazione di neutroni termici. L'esperimento è stato realizzato presso la sorgente continua della Casaccia (Reattore Triga, Casaccia, Roma). Il comportamento anomalo del fattore di struttura, trovato in esperimenti di diffrazione di raggi X, è confermato dalla presente misura di neutroni. I dati sperimentali sono stati usati per verificare l'ipotesi di un potenziale interatomico contenente le oscillazioni di Friedel. I risultati di una simulazione Monte Carlo sono presentati.

     

Manganese location and magnetic structure determination of SrMn2—W hexagonal ferrite by means of neutron diffraction

The Mn cation distribution in the seven sublattices of theW-type structure has been determined from high temperature neutron diffraction data of a SrMn₂Fe₁₆O₂₇ powder sample. The Mn²⁺ ions enter the tetrahedral sites of blockS with a preference for site 4e. Mn³⁺ ions in small amounts are found in the octahedral sites, substituting for Fe³⁺, while 0.3 Fe²⁺ has been found in site 6g. The sample has the formula SrMn_2.4Fe_15.6O₂₇. The crystal structure has been described in the non-centrosymmetric Pˉ62c space group, instead of the usual P6₃/mmc one. The magnetic structure, obtained from low temperature (4.2 K) data, is collinear, with the spins parallel to thec axis, according to the Gorter model. The magnetic moments of the sites give an experimental magnetization valueM _s=28.4(1.5) μ_B/f.u., in good agreement with magnetic measurements and the theoretical value.     

The determination of deuteron site in SrZr0.95Sc0.05O3−α by neutron powder diffraction

High-resolution, powder, neutron diffraction data have been collected on the protonic conductors SrZr_0.95Sc_0.05O_3−α with and without dissolved heavy water at a temperature of 10 K. Diffraction data have been analyzed by the Rietveld and maximum entropy methods (MEM). The crystal structure of these samples at 10 K is successfully refined assuming a perovskite-type structure with the space group Pnma. The deuterons are located outside the ZrO₆/ScO₆ octahedra near oxygen atoms.     

The determination of the Bi valence state in BaBiO3 by neutron powder diffraction data

The structure of BaBiO₃ has been refined using neutron powder diffraction data. The samples were crushed single crystals synthesized in oxygen atmosphere. The valences of the two Bi sites were found to be 3.90 (0.04) and 4.00 (0.04) for Bi (1) and Bi (2), respectively. These values correspond to the formula BaBiO_2.98(0.02). The small fraction of Bi³⁺ cations present in the structure are located on the Bi (1) sites.Contrary to what has been previously observed, our results show that partial ordering of Bi³⁺ and Bi⁵⁺ may be present on the two crystallographically independent Bi sites. The sample used in our study exhibits a low ordering of Bi³⁺ and Bi⁵⁺ cations, while, the sample analyzed by Cox and Sleight corresponds to the formula BaBiO_2.95(0.03) with ≈50% ordering.     

Magnetic structure determination of NdNiC2 and TmNiC2 by neutron diffraction

Isostructural orthorhombic NdNiC₂ and TmNiC₂ reveal collinear antiferromagnetic structures with magnetic propagation vectors [1/21/20] and [0, 0, 1], respectively. In NdNiC₂, ferromagnetic (110) planes are coupled pairwise in opposite spin orientations; in TmNiC₂, adjacent ferromagnetic (001) planes are coupled antiferromagnetically. The magnetic moments are oriented parallel to the a-axis and have values of 2.7μ_B (Nd) and 3.3μ_B (Tm) at 4 K.     

The structure factor for liquid bromine by neutron diffraction

Thermal neutrons from steady-state (reactor) and pulsed (linac) neutron facilities have been used to study the structure factor for liquid bromine at 20°C, covering a wide range of values (0·6-35 Å^-1) of the momentum transfer (?Q). The diffraction pattern at high Q-values (>10 Å^-1) gives information on the structural properties of the individual molecules but detailed interpretation is complicated by the vibrational motion which causes a systematic variation in the periodic oscillations of the molecular form-factor. An internuclear distance (bond length) of 2·28 ± 0·01 Å is found to be suitable for data at lower Q-values and has been used in the analysis of the liquid structure. The results show that some form of orientational correlation between molecules must be present and the nuclear (atom) pair correlation function is split into two peaks for the coordination shell corresponding to nearest-neighbour molecules. The results are compared with other studies of liquid bromine and similar neutron experiments for liquid nitrogen and liquid oxygen.     

Structure determination of AgPO3 and (AgPO3)0.5(AgI)0.5 glasses by neutron diffraction and small angle neutron scattering

Neutron diffraction and small angle neutron scattering (SANS) were performed on AgPO₃ and (AgPO₃)_0.5(AgI)_0.5 glasses. AgPO₃ glass is made up of long chains of PO₄ tetrahedra joined together by Ag atoms. When silver iodide is added, the radial distribution function shows a large peak at 2.83 Å, due to AgI interactions. AgI does not modify the network forming unit. The existence of small clusters is confirmed by analysing the coordination number of AgI pairs obtained by subtracting the experimental structure function of the AgPO₃ glass from that of the corresponding AgI-doped glasses. A rough estimation of their size is given by SANS experiments. Not all the AgI pairs are involved in AgI cluster units. The compatibility of the results obtained with recent structural investigations by non diffractometric techniques is examined.     

Study of CeNi4Mn by neutron diffraction

We report neutron diffraction measurements on CeNi₄Mn, which has recently been identified as a soft ferromagnet with a sizeable spin-transport polarization. Our data show conclusively that the Mn atoms occupy a unique site (4c) in the unit cell, which has the symmetry of the cubic MgCu₄Sn-type structure. We infer a moment of 4.6 μ_B on Mn at 17 K, which is oriented ferromagnetically along the {101} plane. The amplitude of the Mn vibrational motion is found to be larger than that of Ce and Ni atoms at all temperatures, thereby lending support to theoretical prediction of rattling phonon modes in this compound.     

Probing hole-induced ferromagnetic exchange in magnetic semiconductors by inelastic neutron scattering

The effect of hole doping on the exchange coupling of the nearest neighbor (NN) Mn pairs in Zn(1-x)MnxTe is probed by inelastic neutron scattering. The difference in the NN exchange energy DeltaJ1 in the presence and in the absence of the holes is determined. The obtained value of DeltaJ1 is in good agreement with the predictions of the Zener/RKKY model, even on the insulator side of the metal-insulator transition.