Intramolecular Force Fields and Vibrational Amplitudes of Disulfur Monoxide Isotopes

The force constants of S₂O have been calculated smploying GVFF and UBFF models. The reliability of the set of force constants have been examined. The mean amplitudes of vibration have also been evaluated at three temperatures, viz., 0°K, 298·15°K and 500°K. The results have been briefly discussed. The mean amplitude values will be helpful in interpretation of the electron diffraction data whenever available.     

Phase behavior of rotationally asymmetric Brownian kites containing 90° internal angles

Previous Monte Carlo simulations have shown that ordered tetratic phases can emerge in a dense two-dimensional Brownian system of rotationally asymmetric hard kites having 90° internal angles. However, there have been no experimental investigations yet to compare with these simulation results. Here, we have fabricated two types of micron-sized kites having internal angles of 72°-90°-108°-90° and 72°-99°-90°-99°, respectively, and we have experimentally studied their phase behavior in two-dimensional systems. Interestingly and in contrast to the Monte Carlo simulations, the experimental results show a phase sequence of isotropic fluid-hexagonal rotator crystal-square crystal as the area fraction φ_A increases for both types of kites. The observed square crystal displays not only a quasi-long-range translational order but also (quasi-)long-range 4-fold bond- and molecular-orientational order; these characteristics confirm that tetratic order can emerge even in dense Brownian systems of rotationally asymmetric particles. A model based on local polymorphic configurations (LPCs) is proposed to understand the origin of the square lattice order in these dense kite systems. The results in this study provide a new route to realize custom-designed self-assembly of colloids by controlling LPCs.     

Force Constants and Mean Amplitudes of Vibration of the Thiazyl Halides Cisn and BrSN

The force constants have been calculated for thiazylnalides CISN and BrSN employing general valence force field and Urey-Dradley force field. The computed results show some interesting features. The mean amplitudes of vibration have also been calculated at temperatures, O°K, 298.15°K and 500°K. These results will be helpful for the interpretation of the electron diffraction data whenever available.     

In-situ and ex-situ study of crystallization behaviour of magnetron sputtered Ni63Zr37 amorphous thin film

ABSTRACT

The stages of crystallization of magnetron sputter-deposited Ni₆₃Zr₃₇ film with mostly amorphous structure have been investigated by differential scanning calorimetry (DSC) and in-situ annealing at 300°C by use of heating stage on a high-resolution transmission electron microscope (HRTEM). These results have been further confirmed by grazing incidence X-ray diffraction analyses of thin film specimens annealed ex-situ at 300°C for various durations. The temperature for crystallization found by DSC has been found to increase from 371°C to 434°C with an increase in heating rate from 3°C/min to 10°C/min, and the apparent activation energy for amorphous to crystalline transformation has been found as ～260.2?kJ/mol from the Kissinger plot. Studies on HRTEM using in-situ heating stage have shown the crystallization to occur on annealing at 300°C for ～10?min. Crystallization at a temperature lower than that found by DSC is attributed to structural relaxation with reduction of free volume due to thermal activation. It has been observed that Ni₃Zr forms first due to its large negative enthalpy of formation, and is followed by the formation of Ni-rich solid solution (Ni_ss) grains. HRTEM studies have shown grain rotation with the formation of partial dislocations at Ni₃Zr-Ni_ss interfaces as well as twinning followed by detwinning with dislocation formation in the Ni_ss matrix possibly to reduce the interfacial energy.     

Electrical conductivity,thermoelectric power and hall effect in p-type molybdenite (MoS2) crystal

Principal electrical conductivities and seebeck coefficients, as well as Hall effect, in p-type single crystals of natural molybdenite (MoS₂) have been investigated within the temperature range 100°K to 850°K. The results have been discussed and the values of different parameters of the charge carriers obtained.     

Small-angle elastic scattering of 14.8 mev neutrons

The 14.8 MeV neutron elastic scattering differential cross sections of U, Pb, Hg, Ta, Sn and Al have been measured for angles extending from 10° down to 1.8° and for U and Pb down to 0.35°. Nuclear cross sections extrapolated to 0° have been compared with the Wick limit. The U nuclear cross sections did not rise as sharply toward 0°, and were not in as serious disagreement with the spherical optical model, as in earlier measurements. The smallest-angle data verified the Schwinger prediction.     

Study of the trapping states in ZnS single crystals grown from gallium melt

The trapping levels in zinc sulphide single crystals grown from gallium melt have been investigated using thermoluminescence techniques. The observed peak at 175° K consists of two overlapping components at 173 and 200° K respectively. Thermal activation energies and frequency factors were calculated for both traps. The dependence of glow curve shape on excitation conditions is caused by the retrapping by non-filled 200° K traps of electrons freed from 173° K traps in the course of the glow curve run. In addition to the results on “pure” crystals, measurements were made on samples grown with chlorine, oxygen and copper impurities, as well. Although no positive identification of the chemical nature of the 173 and 200° K trapping centers has been possible, we find that our results are not inconsistent with a previously suggested model in which the traps are identified as complex defects. Comparison is also made with trap spectra observed earlier in gallium-doped zinc sulphide samples prepared by the usual methods.     

Super-high-energy neutrino spectra in the atmosphere derived from the latest JACEE, MSU, SOKOL and CRN primary spectrum usingZ-factors for p-air collisions estimated from Fermi national accelerator data

Summary The absolute spectra of atmospheric neutrinos in the vertical direction and at large zenith angle have been estimated directly from the primary cosmic-ray nucleon spectrum based on the latest JACEE, MSU, SOKOL and CRN data surveyed by Swordy. The Fermi National Accelerator Laboratory results for pp→K^±X, pp→K^±X and pp→pX inclusive reactions have been used for theZ-factor calculations for meson production and these were modified for p-air and A-A collisions. The derived muon and electron neutrino spectra at 0° and 89° from non-prompt meson decay are found comparable with the results of Volkova and Zatsepin, and Butkevichet al. An estimate of the prompt muon neutrino spectra at 0° and 89° fromtthe charmed-meson decay has been given along with the earlier results of different authors. The present result for muon neutrino spectra at zenith angles 0° and 89° is found in approximate agreement with the EAS-TOP results of the Gran Sasso group.     

XRD study on the effect of the deposition condition on pulsed laser deposition of ZnO films

Using a pulsed laser deposition (PLD) process on a ZnO target in an oxygen atmosphere, thin films of this material have been deposited on Si(111) substrates. An Nd: YAG pulsed laser with a wavelength of 1064 nm was used as the laser source. The influences of the deposition temperature, laser energy, annealing temperature and focus lens position on the crystallinity of ZnO films were analyzed by X-ray diffraction. The results show that the ZnO thin films obtained at the deposition temperature of 400°C and the laser energy of 250 mJ have the best crystalline quality in our experimental conditions. The ZnO thin films fabricated at substrate temperature 400°C were annealed at the temperatures from 400°C to 800°C in an atmosphere of N₂. The results show that crystalline quality has been improved by annealing, the optimum temperature being 600°C. The position of the focusing lens has a strong influence on pulsed laser deposition of the ZnO thin films and the optimum position is 59.5 cm from the target surface for optics with a focal length of 70 cm.      

Formation energy and geometry of vacancies at BN and B<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>C<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript>N<Subscript><Emphasis Type="Italic">z</Emphasis></Subscript> nanocones

We have studied, through ab initio calculations, the stability of 60° and 120° boron nitride nanocones containing mono and multiple boron, nitrogen, and carbon vacancies. The stability of the vacancies as well as the structures reconstruction mechanism have been investigated. Our results indicate that the stability of the cones presenting such vacancies strongly depends on growth conditions. We have also found that multiple vacancies display formation energies that are comparable, and in some cases, even lower to the ones presented by monovacancies. Therefore, our results allow us to conclude that the formation energy does not depend on the vacancy size. Finally, for 120° cones, we can verify that the stability of the boron and nitrogen vacancies depends on the position where the atom has been removed.     

Temperature variation of the Debye-Waller factors of Ba++ and F− ions in BaF2 powder by x-ray diffraction

The temperature variation of the Debye-Waller factors of Ba⁺⁺ and F⁻ ions in BaF₂ powder has been studied using x-ray powder diffraction over the temperature range 77°–298°K. A continuous flow cryostat has been specially fabricated for this purpose for the YPC 50 NM powder diffractometer available in the department. The Debye-Waller factors of Ba⁺⁺ and F⁻ between room temperature and 879°K have been measured using single crystal neutron diffraction by Cooperet al. Theoretical lattice dynamics shell model calculations using a 7-parameter model in a quasiharmonic approximation have been done over a temperature range 77° to 879°K. The theoretical values have been compared with the present x-ray measurements and the single crystal neutron diffraction values and the results are discussed.     

Recombination of close frenkel defects in gold

The occurrence of close-vacancy-interstitial-pairs in electron-irradiated gold and the annealing temperature of this type of defect have been investigated by means of “sub-threshold” irradiations. Different samples have been irradiated with 3 MeV electrons at five different temperatures between 7.5°K and 36°K. These samples containing Frenkel defects have then been irradiated at 12°K with 1.2 MeV electrons. This energy is less than the threshold for defect production. During the sub-threshold irradiation, defect annihilation rates have been measured which depend strongly on the temperature at which the defects had been produced. For 7.5°K and 12°K they are of the same order of magnitude as were found in Al, Cu, Pt, and Ta, and were ascribed to recombination of closevacancy-interstitial-pairs. For defects produced at 22°K the annihilation rate is smaller by one order of magnitude and even smaller for defects produced at still higher temperatures. It is concluded from this that close-pairs become thermally unstable in gold between 12 and 22°K.     

Temperature dependence of the hyperfine quadrupolar interaction in K2ZrF6

The thermal dependence of the hyperfine quadrupolar interaction of¹⁸¹Ta at Zr sites in K₂ZrF₆ has been studied by TDPAC between RT and 511 °C. Four phases of ever increasing symmetry have been found in the range RT-437 °C. The possible existence of a healing mechanism with an activation energy of 0.187±0.040 eV is discussed for the lattice recovery in the range 270 °C–335 °C. The results at temperatures above 437 °C can be understood assuming a thermal decomposition of the compound.     

The thermal expansion of rubidium chloride by the shell model

The equation of state and the thermal expansion of rubidium chloride have been studied by making use of shell model with both the ions polarisable. The lattice constants at different temperatures have been obtained from the isotherms, drawn between the temperature range 0° and 1000°K; and show good agreement with the experimental results.     

The sputtering of gallium arsenide at elevated temperatures

The energy distribution of atoms and molecules sputtered from a polycrystalline GaAs sample with a 6 keV Ar ion beam have been measured. The temperature of the target ranged from 30°C to 350°C. Total sputtering yield of the investigated sample has also been measured. The results clearly show that there is a large contribution of molecular component in the sputtered flux and that the molecular component increases above 250°C in comparison to the atomic components thus yielding an increase in the total sputtering yield, as observed previously by Brozdowska et al. The enhanced molecular component at temperatures above 250°C can be explained by the appearance of a spike effect. The results obtained at low temperature can be explained in terms of the collision cascade mode. There is no contribution of beam-induced thermal vaporization to the sputtering of GaAs. The experiment has been performed at the FOM-Instituut voor Atoom-en Molecuulfysica, Kruislaan 407, Amsterdam/WGM., The Netherlands.     

Time differential perturbed γγ-angular correlation studies with181Ta in frozen aqueous solutions

Time-differential measurements of the 133 keV to 482 keV γγ-angular correlation of¹⁸¹Ta have been performed in frozen solutions of hafnium fluoride in dilute hydrofluoric acid as a function of temperature. Time-dependent perturbations were observed between ?40 °C and ?80 °C. Below ?100 °C the interaction became static. The results are compared to the data obtained by other groups in this field and an interpretation is presented.     

About Some Structural Differences of Certain Inorganic Salt Solutions in Natural and Heavy Water

Based on viscosity measurements of seven electrolyte soultions (KCl, K Br, KI, LiCl, Na₂CO₃, Li₂SO₄, and MnSO₄) in heavy water and the viscosity data of four electrolyte solutions (KCl, KBr, Kl, and Na₂CO₃) in ordinary water the activation energies of viscosity have been determined from the Pantchenkov equation. The dtermination were made at 25°, 35°, 45°, 60°, 75°, and 90°, at various concentrations up to near saturation. The activation energies of viscosity for pure heavy and ordinary water have been determined, too. The results allowed conclusions on the various influences of the investigated salts on the structure of heavy and ordinary water solutions.     

Ion implantation of Zn,Se and Cd in BP crystals

Ion implantation of 70 keV Zn, Se and Cd has been done in n-type BP as a function of dose and implantation temperature, and defects and lattice locations have been measured by means of channeling techniques. Crystals used were grown on Si substrates by vapor phase epitaxy. It was observed that epitaxial layers thicker than 6μm have no defects due to a lattice mismatch between Si and BP. High temperature implantation above 500°C gave high substitutional fraction of ～ 70% and low residual defects. Reordering of an amorphous layer formed by implantation below 400°C was not observed even after annealing at 900°C. The present results indicate that the effect of implantation temperature is the same with other III-V compounds such as GaAs and Gap.     

The viscosity and diffusion coefficients of the binary mixtures of xenon with the other noble gases

This paper presents new experimental data for the viscosity of binary mixtures of xenon with the remaining monatomic gases, helium, neon, argon, and krypton. The measurements have been performed in a high precision oscillating-disk viscometer at atmospheric pressure and within the temperature range 25–500°C. The data have an estimated uncertainty of ±0.1% at 25°C increasing to ±0.3% at 500°C. The collision integrals for the interactions of xenon with the other monatomic species conform to the extended law of corresponding states formulated by Kestin, Ro and Wakeham. For each binary interaction the scaling parameters σ_ij and ∈_ij have been obtained. The ensemble of experimental results can be correlated by means of the appropriate kinetic theory expressions reinforced by the extended law of corresponding states. The deviations do not exceed 0.5%. The binary diffusion coefficients were calculated from the measured mixture viscosity and compared with the available experimental results. The standard deviation was estimated as ±2% which is within the mutual uncertainty of the two sets.     

铜（001）扭转晶界能的原子级计算

采用改进分析型嵌入原子法（MAEAM）计算了铜（001）未松弛扭转晶界的晶界能。结果表明，除扭转角为（完整晶体）时的能量为零外，对应和扭转角为36.87°时的晶界能为最小，和实验结果一致；对于其它扭转角，包括很小的扭转角1.94°，晶界能几乎为一常数；均匀膨胀和垂直于晶界面的膨胀都会使晶界能明显降低，尤其是后者。