Investigation of phase transition of γ-alumina to α-alumina via mechanical milling method

In this research, the results obtained from studying the phase transition of γ-alumina (γ-Al₂O₃) to α-alumina (α-Al₂O₃) during intense mechanical activation in high-energy ball milling are presented. The powder samples were characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), thermogravimetric and Differential thermal analyses (TG-DTA). With respect to the results achieved from above analyses, the transition of γ → α-alumina through δ- and θ-phases, can be initiated. Also, it was found that the pure γ-alumina phase showed a great stability during high-energy ball milling and there was no transformation to any other phase after a long milling time (30 h). On the other hand, γ-alumina containing a small amount of the α-alumina seed, showed a gradual phase transition from γ-alumina to α-alumina in milling. The phase transition mechanism during milling is nucleation and growth, which is promoted by the α-alumina seed.     

Formation of α-Sn by chemical sputtering of β-Sn target in hydrogen plasma

Microcrystals of α-Sn having averaged diameters of 10–20 nm grewMicrocrystals of α-Sn having averaged diameters of 10–20 nm grew when a target of β-Sn was chemically sputtered in atmosphere (0.2–1.0 torr) of hydrogen at substrate holder temperatures of 15–60°C, higher than the transition temperature (13°C) between α-Sn and β-Sn, although usual sputtering in Ar gas deposited only β-Sn phase.     

Hyperfine splitting in muonic hydrogen: QED corrections of the α2 order

The α² order corrections to the hyperfine splitting of the 1 s and 2 s states in muonic hydrogen have been determined. The specially normalized difference 8E _hfs(2s) ? E _hfs(1s), as well as the general situation with the theoretical calculations of hyperfine splitting in muonic hydrogen, is considered.     

How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Hydrogen bonding is one of the most important and ubiquitous interactions present in Nature. Several studies have attempted to characterise and understand the nature of this very basic interaction. These include both experimental and theoretical investigations of different types of chemical compounds, as well as systems subjected to high pressure. The O–H..O bond is of course the best studied hydrogen bond, and most studies have concentrated on intermolecular hydrogen bonding in solids and liquids. In this paper, we analyse and characterise normal hydrogen bonding of the general type, D–H...A, in intramolecular hydrogen bonding interactions. Using a first-principles density functional theory approach, we investigate low energy conformers of the twenty α-amino acids. Within these conformers, several different types of intramolecular hydrogen bonds are identified. The hydrogen bond within a given conformer occurs between two molecular groups, either both within the backbone itself, or one in the backbone and one in the side chain. In a few conformers, more than one (type of) hydrogen bond is seen to occur.

Interestingly, the strength of the hydrogen bonds in the amino acids spans quite a large range, from weak to strong. The signature of hydrogen bonding in these molecules, as reflected in their theoretical vibrational spectra, is analysed. With the new first-principles data from 51 hydrogen bonds, various parameters relating to the hydrogen bond, such as hydrogen bond length, hydrogen bond angle, bond length and vibrational frequencies are studied. Interestingly, the correlation between these parameters in these bonds is found to be in consonance with those obtained in earlier experimental studies of normal hydrogen bonds on vastly different systems. Our study provides some of the most detailed first-principles support, and the first involving vibrational frequencies, for the universality of hydrogen bond correlations in materials.     

Mutual influence of hydrogen and vacancies in α-zirconium on the energy of their interaction with metal

We presents a first-principles investigation on the interaction energy of hydrogen and vacancies with α-zirconium. It is established that the presence of vacancies in zirconium increases the hydrogen–metal binding energy; the presence of hydrogen in the zirconium lattice reduces the vacancy formation energy. It is shown that hydrogen and vacancies in zirconium form complexes that considerably distort the metal lattice. The increase in the covalency degree of the metal–metal and hydrogen–metal bounds is observed in the vicinity of these complexes.     

Single- and double-electron charge transfer in collisions of α-particles with hydrogen molecules. II

Dependences of single-electron charge transfer cross sections on the molecule orientation are studied in collisions between α-particles and H₂ molecules in the ground state at collision energies E _c from 1 to 23 keV/u. Probabilities of single-electron capture were calculated in the independent electron approximation in the context of the close coupling equation method under the assumption that the hydrogen molecule consists of two independent hydrogen pseudoatoms. The total and partial single-electron capture cross sections averaged over all orientations of the molecule well agree with available experimental data at E _c > 5 keV/u.     

Incorporation of Effects of Diffusion into Advection-Mediated Dispersion in Porous Media

The distribution of solute arrival times, W(t;x), at position x in disordered porous media does not generally follow Gaussian statistics. A previous publication determined W(t;x) in the absence of diffusion from a synthesis of critical path, percolation scaling, and cluster statistics of percolation. In that publication, W(t;x) as obtained from theory, was compared with simulations in the particular case of advective solute transport through a two-dimensional model porous medium at the percolation threshold for various lengths x. The simulations also did not include the effects of diffusion. Our prediction was apparently verified. In the current work we present numerical results related to moments of W(x;t), the spatial solute distribution at arbitrary time, and extend the theory to consider effects of molecular diffusion in an asymptotic sense for large Peclet numbers, P_e. However, results for the scaling of the dispersion coefficient in the range 1<P_e<100 agree with those of other authors, while results for the dispersivity as a function of spatial scale also appear to explain experiment.     

Vibration properties of low-fraction hydrogen in deuterium ices

Inelastic incoherent neutron scattering spectra of D2O high-density amorphous （hda） ice, ice-Ⅷ and ice-Ⅱ mixed with small amount of H2O （（5%） have been measured recently on high-energy transfer spectrometer at Rutherford Appleton Laboratory （UK）. The hydrogen atom on D2O ice lattices has three distinguished vibrational modes, two bending at low frequencies and one stretching at high frequencies, and their frequencies are slightly different for different phases of ice. It was found that the lower one of the bending modes is located at -95 meⅤ for hda-ice, at -95 meⅤ for ice-Ⅷ and at -96 meⅤ for ice-Ⅱ and they are all lower than the value of 104 meⅤ for ice-Ih. It was also measured that the O-D and O-H covalent bond stretching modes of ice-Ⅷ are at -315 and -425 meⅤ, ice-Ⅱ at 307 and -415 meⅤ, hda-ice at 312 and -418 meⅤ, respectively. They are significantly higher than the values of ice-Ih at -299 and -406 meⅤ, respectively.     

Diffusion of Ta in α-Ti

The diffusion of Ta in the hcp (α) phase of high-purity Ti (99.99%) was studied at different temperatures from 911 K up to 1123 K. The Rutherford Backscattering Spectrometry (RBS) and Heavy Ion RBS (HIRBS) techniques were used to obtain the penetration profiles. The evolution of the diffusion coefficient, D, as a function of temperature follows prediction of the Arrhenius law. The activation energy of the diffusion process is (318±7)kJ/mol, similar to that corresponding to self-diffusion in α-Ti. On the other hand, the measured values of D are systematically lower than those corresponding to self-diffusion by a factor of approximately 5. This reduction could be explained by taking into account the mass difference between Ta and Ti. An increase of the diffusion coefficient was measured when the diffusion proceeds on a less pure Ti (99.9%) matrix. This increment is higher at lower temperatures. Received: 12 November 2001 / Accepted: 12 March 2002 / Published online: 5 July 2002 RID="*" ID="*" RID="*" ID="*" RID="**" ID="**"Corresponding author. Fax: +54-11/6772-7362, E-mail: dyment@cnea.gov.ar RID="*" ID="*"Members of the Carrera del Investigador Científico del Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina     

Diffusion of Hf in α-Zr

The diffusion of Hf in -Zr has been studied in the temperature range 773–1115 K for the first time using the Rutherford backscattering technique. For this purpose we have used 250 Å thick Hf films, which were deposited on two types of Zr samples. Our results show that in both cases, the diffusion coefficients follow curved Arrhenius plots. For the pure Zr material the diffusion coefficients are systematically lower than for Zr samples of lower purity. These results indicate that the Hf diffusion mechanism is at least partially of extrinsic character. Finally it should be mentioned that the present data lie significatively below the values of self-diffusion in -Zr.     

Hopping conduction in Na-β-alumina

The frequency dependence of ionic conductivity, σ(ω), in Na-β-alumina is calculated on the basis of a simple hopping model of conduction. By comparing the calculated results with the experimental data on σ(ω), a possible potential energy-distance diagram is suggested.     

Optimal Truncation in Ionization of hydrogen by Electron Impact

An analytic expression for the ionization amplitude of hydrogen by electron impact is found to contain a polyno-mial by an optimal truncation in an asymptotic series and a convergent series. The ionization amplitude, i.e., the transition matrix element on the energy shell, is decomposed into two parts: the structure-scattering factor and correlation factor, based on an approximation of the projectile plane wave in coplanar asymmetric geometries.The contribution of these factors to the triple differential cross section is evaluated using the method of optional truncation of asymptotic and convergent series.     

The role of potassium ions in the degradation of sodium β/β″-alumina

Fracture mechanics and radiographic experiments were undertaken to determine the role of K⁺ impurity in electrolyte degradation during Na⁺ electrolysis through Na β/β″ -Al₂O₃. The results indicate that potassium ions enhance the degradation. Radiographic results indicate that for current densities of ∽ 1 A cm⁻², K⁺ is reduced and precipitates in the ceramic microstructure. Spontaneous fracture of samples during electrolysis at high current densities was observed.     

Estimation of higher-order magnetic spin interactions of Fe(III) and Gd(III) ions doped in α-alumina powder with multifrequency EPR

Fe(III) and Gd(III) ions in α-alumina (A1₂O₃) exhibit spin states ofS = 5/2 andS = 7/2 respectively. The magnitude of the zero-field interaction (ZFI) (D = 0.10?0.15 cm^?1) gives rise to an inter Kramers doublet splitting in the same order of magnitude as the X-band electron paramagnetic resonance (EPR) quantum (0.3 cm^?1). It is demonstrated that through a careful step-by-step analysis and spectral simulation of EPR spectra taken at D-band (130 GHz), Q-band (35 GHz), and X-band (9 GHz) at room temperature, the (relative) sign and magnitude of the ZFI parameters, b ₂ ⁰ , b ₄ ⁰ , and b ₄ ³ , can be reliably estimated.     

The Suppression of Isothermal Cold Crystallization in PET Through Nano‐Silica Incorporation

Isothermal crystallization from the glassy state of pure poly(ethylene terephthalate)(PET) and PET/Silica nanocomposites films was studied. The results showed that addition of nano‐silica increased the crystallinity of filled PET compared to pure PET, suggesting that nano‐silica is an effective nucleating agent. However, the induction period prior to crystallization was prolonged and the overall crystallization rate decreased through nano‐silica incorporation. This is a result of the cold crystallization rate being primarily controlled by diffusion of PET chains, rather than being controlled by the nucleation rate. The strong interaction between the nanoparticles and PET chains confined the movement of the macromolecular chains and decreased the cold crystallization rate.     

Improvement of Surface Porosity and Properties of Alumina Films by Incorporation of Fe Micrograins in Micro-arc Oxidation

Micro-arc oxidation （MAO）, a plasma electrolytic surface process, has attracted much interest as an effective technique to improve the wear resistance of aluminum alloys by creating a relatively thick and hard alumina coating on the component surface. However, previous studies of MAO aluminum alloys have shown that as-deposited and polished alumina coatings have a relatively high friction coefficient, for example, values of 0.6 and 0.7 against WC/Co and AISI 52100 counterfaces in dry sliding tests, respectively.     

Investigation of hydrogen storage in MWCNT–TiO2 composite

The hydrogen storage capacity of MWCNT–TiO₂ composite has been evaluated in the present work. The composite has been prepared by means of ultrasonication followed by drop casting on substrates. Morphology, structural and functional group studies of the prepared samples are carried out by transmission electron microscopy (TEM), scanning electron microscopy (SEM), powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. Then, the samples are hydrogenated in the hydrogenation chamber as a function of time. Hydrogen storage capacity of the composite sample is found to be 0.9 wt% at 100 °C. Hydrogen uptake of the composite is accounted for the spillover mechanism in CNTs–metal oxide composite. Desorption temperature range, activation energy of desorption, binding energy of hydrogen are determined from thermogravimetric (TG) analysis.