X-ray diffraction study on amorphous gallium

Amorphous films of some μm in thickness, prepared by low temperature condensation in an ultra-high vacuum onto liquid helium cooled substrates, have been studied in situ by using an X-ray diffractometer operating in a symmetrical reflection mode. The structure factor of gallium has been obtained over the wavevector range 1.3 to 16.1 Å⁻ by means of two wavelengths, Cr_K and Mo_K, monochromatized by balanced filters. The average number of nearest neighbours deduced from the well-resolved first maximum in the radial distribution function is equal to 9.3 atoms. The results are compared to those previously found by electron diffraction measurements on thin films and also to the structure of supercooled liquid.     

Optical properties of amorphous semiconductors

The density of states and the dielectric constant of electrons in crystalline solids can be discussed easily by using the band structure scheme. This is due to the fact that a crystal is defined by both a short range order and a long range order of atoms. If the long range order is relaxed this procedure no longer works and one has to calculate the measurable quantities directly, which involves some configurational averaging process.     

Structure of amorphous LaNi5D3.3 studied by neutron and X-ray diffraction

In situ neutron and X-ray diffraction measurements in a D₂ gas atmosphere at a constant pressure of 1 MPa were performed on amorphous LaNi₅D_3.3, which was prepared by mechanical alloying in a D₂ gas atmosphere. Reverse Monte Carlo (RMC) simulation based on the neutron and X-ray diffraction data was applied to construct a three-dimensional atomic arrangement of this amorphous alloy. The RMC model shows that more than 90% of the deuterium atoms occupy tetrahedral sites consisting of La and/or Ni atoms. Furthermore, the local environments around the Ni and La atoms were investigated by Voronoi polyhedral analysis of the RMC configuration of the metal atoms. The results show the presence of a number of prismatic-like polyhedra around a Ni atom.     

Termination effect in X-ray diffraction studies of disordered systems

The effect of termination on the structural parameters of the radial distribution function of atoms has been analyzed with the use of the structure factor calculated for the model of soft spheres. It is shown that in the range of the experimentally attainable magnitudes of the diffraction vector S _max, the position R ₁ and the area Z ₁ ^sym of the first maximum of the radial distribution function of atoms linearly depends on 1/S _max. The method is suggested for taking into account the effect of termination on the structure parameters.     

Structure of amorphous NaCl–glucose system studied by X-ray diffraction and IR methods

X-ray diffraction and diffuse reflection IR spectroscopic measurements have been carried out on amorphous NaCl–glucose mixtures, a-(NaCl)_x(glucose)_1−x, with x = 0, 0.05, 0.1 and 0.15, in order to obtain structural information on the intermolecular hydrogen-bonded interaction between glucose molecules affected by the presence of NaCl. The difference distribution function Δg^inter(r) was derived from the Fourier transform of the difference intermolecular interference term Δi^inter(Q) between X-ray intermolecular interference terms observed from amorphous NaCl-glucose and pure glucose samples. A negative peak appears at r ≈ 2.5 Å in the Δg^inter(r) observed for the 10 mol% NaCl sample, while, the Δg^inter(r) for the 15 mol% NaCl sample does not show pronounced negative peak. On the other hand, the IR spectra for the O–H stretching region (2300 ⩽ ν ⩽ 3800 cm⁻¹) indicate that hydrogen bonds between glucose molecules are significantly collapsed in the samples containing 5–15 mol% NaCl. These results imply that the contribution from the Na⁺⋯Cl⁻ contact ion pair is dominated in the 15 mol% NaCl sample.     

An X-ray diffraction study of the amorphous structure of chemically vapor-deposited silicon nitride

X-ray diffraction measurements have been carried out for two kinds of samples of CVD-amorphous silicon nitride with different values of the density. From radial distribution analysis, it became clear that the short range structure in these samples resembles that of the crystalline β-phase. Coloring in CVD-amorphous Si₃N₄ was found to be induced by X-ray irradiation. Based on the deficient numbers of the first nearest neighbours in SiN bondings, it was proposed that CVD-amorphous Si₃N₄ consists of small clusters including vacancies in their matrix.     

Normalization of intensity curves in X-ray diffraction by disordered systems

The application of the method of graphic construction of the background line (widely used in electron diffraction analysis of amorphous films) to the normalization of X-ray intensity curves obtained by the “ reflection” method has been considered.     

Optical and kinetic properties of cathodically deposited amorphous tungsten oxide films

Optical properties and the coloration–decoloration kinetics of electrochromic films of amorphous tungsten oxide (a-WO₃), produced by cathodic deposition from a sodium tungstate based aqueous peroxide electrolyte, have been investigated. As films color in 1 N H₂SO₄, sequential appearance of bands with maxima at ∼1 eV, 1.6 eV, 2 eV, and 2.4 eV is observed in their optical absorption and electrosorption spectra, is the same as in the case of reduction of nanosized hydrated-WO₃ colloids with a gradual decrease in their size to that of 12-tungsten polyanions with Keggin structure, indicating the presence of such polytungstates in cathodically deposited a-WO₃, too. When polytungstate is reduced by one electron, an absorption band with a maximum at ∼1.6 eV appears in the optical spectrum of the film. This band corresponds to the optical excitation of charge transfer of the W⁵⁺ → W⁶⁺ type between two adjacent tungsten atoms. The reduction of polytungstate by a second electron with potential shift towards more negative values is accompanied by the appearance of an analogous band with a maximum at ∼2 eV. The reduction of such polytungstates involves participation of the bulk of injected electrons, indicating their dominate role in the nanostructure of the films investigated. The effective co-diffusion coefficient of electrons and protons in cathodically deposited a-WO₃ exhibits a potential dependence with a maximum at 0.1 V against a silver-chloride electrode, where its value is ∼10⁻⁸ cm²/s. It has been shown that the decrease in this coefficient at potential values of over 0.1 V is caused by a decrease in electron mobility.     

Neutron diffraction and X-ray diffraction investigations of langasite crystals

Crystals of langasite La₃Ga₄(GaSi)O₁₄ grown by the Czochralski method are studied using neutron diffraction for the first time. It is established that the compositions of the upper and lower parts of an orange crystal grown from the La₃Ga_5.14Si_0.86O₁₄ seed in an (Ar + O₂) atmosphere (the 〈 0001 〉 growth direction) can be written as(La_2.85(2)□_0.15)(Ga_0.95(2)□_0.05) Ga₃(Ga_1.15 Si_0.85(5))(O_13.72□_0.28(7)) and(La_2.89(1)□_0.11)·(Ga_0.98(1)□_0.02) Ga₃(Ga_1.06Si_0.94(4))(O_13.81□_0.19(9)), respectively. The La content in the upper and lower parts of this crystal is lower and higher than the Ga content, respectively, and the Ga content exceeds the Si content in the (GaSi) position. By contrast, in a colorless crystal of the composition(La _2.97(4)□_0.03) Ga(1)(Ga_2.94(9)□_0.06)(Ga_0.7(1) Si_1.3)(O_13.9□_0.1(1)), which is grown from the La₃ Ga₅SiO₁₄ seed in an argon atmosphere (the 〈 01\(\bar 1\)1 ?growth direction), the Ga content in the (GaSi) position is lower than the Si content. A relation between the Ga: Si ratio and the (Ga,Si)-3O interatomic distances is found.     

Structural observation of amorphous (Ti0.676Zr0.324)D0.31 by neutron and X-ray diffraction

Neutron and X-ray diffraction were used to elucidate the structure of amorphous (Ti_0.676Zr_0.324)D_0.31 prepared by mechanical milling under a deuterium gas atmosphere. Moreover, reverse Monte Carlo modeling was employed to obtain further insight into the location of the deuterium atoms. The results informed us that deuterium atoms are located in the tetrahedral sites formed by Ti and Zr. Additionally, it was found that about 93% of the deuterium atoms locate in the tetrahedral sites and about 40% occupy the holes of tetrahedral units consisting of 3Ti + 1Zr.     

Optical properties of hydrogenated amorphous silicon films doped with fluorinated gases

Doped amorphous silicon films were prepared by plasma-enhanced chemical vapour deposition of silane and hydrogen mixtures, using phosphorus pentafluoride (PF₅) and boron trifluoride (BF₃) as dopant precursors. The films were studied by UV-vis spectroscopy and their photo and dark conductivity were measured, the latter as a function of temperature. The optical gap of the n-type samples, doped with PF₅, diminished as the concentration of this gas in the plasma was increased. However, the optical gap of p-type samples, doped with BF₃, did not show any appreciable optical gap decrease as the concentration of BF₃ was varied from 0.04% to 4.7%. The dark conductivity of the p-type films at these extremes of the doping range were 7.6 × 10⁻¹⁰ and 3.5 × 10⁻¹ Ω⁻¹ cm⁻¹, respectively.     

Optical and electrical properties of chlorinated and hydrogenated amorphous silicon prepared by glow discharge

Chlorinated and hydrogenated amorphous silicon films were prepared by glow discharge of a SiCl₄/H₂ mixture. Infrared spectra of these films show that, in addition to the hydrogen induced bands, two new modes appear at 545 cm^?1 (SiCl stretching) and 500 cm^?1 (Si TO modes induced by chlorine). Observation of the 545 cm^?1 band proves that chlorine is able to act as a dangling bond terminator in an amorphous silicon matrix. A good agreement is found between the total amount of chlorine determined by electron microprobe analysis and the value estimated from the integrated strength of the SiCl stretching mode. The relatively high value of the optical band gap (1.80 eV) of our material containing only 5 at.% bonded hydrogen shows that chlorine plays a major role in the optical gap value. Electrical conductivity, photoconductivity and luminescence properties are qualitatively similar to that of a: SiH films.     

X-ray diffraction study of thiocarbamide hydrochloride

Thiocarbamide hydrochloride single crystals forming a salt with the composition [(NH₂)₂CSH]⁺Cl^? are studied by the X-ray diffraction method. The tetragonal crystals have the unit-cell parameters a = 7.556(1) Å and c = 18.329(3) Å, V = 1046.5 ų, Z = 8, ρ_calcd = 1.436 g/cm³, sp. gr. P4₁2₁2, and R = 0.050. Each chloride anion in the crystal forms five hydrogen bonds with thee different cations.     

X-ray diffraction study of some indolinones

X-ray diffraction studies are reported for six indolinones. The results show that two different types of associates are present in the crystal state of the compounds having an NH group. The indolinone molecules without any substituents form cyclic dimers while those with one or two methyl groups attached to the C3 atom of the lactam ring form infinite hydrogen bonded chains. It is confirmed that the lactam moiety forms a typical planar amide structure with no sign of the enol form present.     

X-ray powder diffraction study of polytetrafluoroethylene

Samples of polytetrafluoroethylene were studied by X-ray diffraction. A quantitative X-ray powder diffraction analysis of three components of the polymer was performed for the first time. All samples of polytetrafluoroethylene were found to be three-phase and consist of one crystalline and two amorphous phases. One of the amorphous phases is composed of low-molecular-weight products. The structure of the latter phase was established for the first time by X-ray diffraction methods and computer simulation.     

Influence of diffraction in crystals on the coherence properties of X-ray free-electron laser pulses

The spatial and temporal evolution of the field of random X-ray femtosecond pulses and their coherent properties upon pulse propagation in free space and under dynamical diffraction in perfect crystals in the Bragg and Laue geometries has been analyzed on the basis of the formalism developed in statistical optics. Particular attention is paid to the influence of large pulse propagation distances, which are characteristic of lengthy channels of X-ray free-electron lasers.     

X-ray diffraction study of amorphous alloys Al–Ni–Ce–Sc with using Ehrenfest’s formula

The effect of replacement of Ce by Sc in the amorphous Al₈₅Ni₁₀Ce₅ alloy on its structure has been studied. The replacement was shown to result in increasing the coordination number in the first coordination sphere, changing the type of short-range order. A splitting the first peak of the function of radial atom distribution into two subpeaks made it possible to determine separately the coordination number for the atom pair groups Ce–Al, Sc–Al, Al–Al and Ni–Al, Al–Al. The structure of the amorphous alloys Al₈₅Ni₁₀Ce_5−xSc_x (x = 0, 1, 5) was determined using X-ray diffractometry combined with application of Ehrenfest’s formula, which allowed us to directly determine the first coordination sphere radius from data on the structure factor and some cluster parameters obtained from the prepeak on the structure factor curve.     

K X-ray spectra of amorphous and crystalline silicon

K X-ray emission and absorption spectra of crystalline and amorphous silicon have been analysed and compared to band structure calculations. The experimental results confirm the influence of rings and bound-angle fluctuations on different regions of the valence and conduction band of amorphous silicon.