Lattice location of implanted As in ZnO

Radioactive ⁷³As ions were implanted into a ZnO single crystal at room temperature with 60 keV up to a fluence of 2×10¹³ cm⁻². Subsequently, the angular emission channeling patterns of emitted conversion electrons were recorded by means of a position-sensitive detector in the as-implanted state and following annealing up to 900 C, and were compared to simulated emission yields for a variety of different lattice sites. We find that As does not occupy substitutional O sites, but mainly occupies the substitutional Zn sites. The fraction of As on O sites was at most a few per cent. Arsenic in ZnO is thus an interesting example of an impurity in a semiconductor where the major impurity lattice site is determined by atomic size and electronegativity rather than its position in the periodic system. Possible consequences with respect to the role of arsenic as a p-type dopant in ZnO are being discussed.     

Lattice location and trapping of hydrogen implanted in FCC metals

Hydrogen implantation in fcc metals is studied by ion-beam analysis methods. The lattice location and long-range migration are carried out after low-temperature implantation defects is found.     

Channelling study on the lattice location of hydrogen in metals utilizing a nuclear reaction

The behaviour of hydrogen in metals has been investigated by a channelling method utilizing a nuclear reaction¹H(¹¹B, ). The results are briefly summarized.     

Lattice location of light implanted ions in Si and Ge after laser annealing

Abstract

Radiation damage produced by short ranged (ranges 20–30 μm) charged particles (alpha particles and fission fragments) in thick plastic track detectors (thickness ≈ 150 μm) has been enlarged to produce “through” holes by using a combination of electrochemical and chemical etching processes. A series of experiments were conducted with a view to optimize the operating conditions required to produce through holes with most suitable profiles for a particular application at hand. This novel technique has been employed in producing thick nuclear track filters using fission fragments from U-235 fission and alpha particles from radon and its daughters.     

Incorporation of smooth spherical bodies in the Lattice Boltzmann method

A method to simulate bodies suspended in a Lattice Boltzmann solvent is proposed. It is based on a generalized reaction force that enforces no-slip boundary conditions at the fluid–body interface as the limiting case of an iterative procedure. A smooth version of the Heaviside function allows to treat spherical particles of arbitrary size and produces smooth hydrodynamic forces as particles move in the continuum. Numerical tests demonstrate the accuracy of the method in reproducing the hydrodynamic field around a single particle and the fluid-mediated forces between pairs of particles. The drag force experienced by a particle moving in a straight channel and at various Reynolds numbers is studied as a non-trivial testcase.     

A generalised model of hydrogen diffusion in metals with multiple trap types

Continuum modelling of hydrogen diffusion in metals, which accounts for both trapping and an imposed force field, is revisited. A generalised model of hydrogen diffusion and trapping is developed as a continuous interpretation of the discrete random-walk theory. A system of nonlinear equations describing the phenomenon of diffusion with multiple types of traps is derived without the assumption of a local equilibrium among hydrogen populations in dissimilar positions. Lattice-trap interchange kinetics can degenerate into local equilibrium as a limit case. Moreover, certain terms in general equations may be negligible in specific situations. By removing these terms, known particularised models of hydrogen diffusion and trapping are recovered. Determining the terms, which are disregarded in reduced models, enables a straightforward assessment of the applicability of these models. The advantages and limitations of particularised models applied to hydrogen embrittlement analyses are discussed.     

Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks

Molecular hydrogen and spiltover hydrogen storages on five two-dimensional （2D） covalent-organic frameworks （COFs） （PPy-COF, TP-COF, BTP-COF, COF-18 A, and HHTP-DPB COF） are investigated using the grand canonical Monte Carlo （GCMC） simulations and the density functional theory （DFT）, respectively. The GCMC simulated results show that HHTP-DPB COF has the best performance for hydrogen storage, followed by BTP-COF, TP-COF, COF-18 A, and PPy-COE However, their adsorption amounts at room temperature are all too low to meet the uptake target set by US Department of Energy （US-DOE） and enable practical applications. The effects of pore size, surface area, and isosteric heat of hydrogen on adsorption amount are considered, which indicate that these three factors are all the important factors for determining the H2 adsorption amount. The chemisorptions of spiltover hydrogen atoms on these five COFs represented by the cluster models are investigated using the DFT method. The saturation cluster models are constructed by considering all possible adsorption sites for these cluster models. The average binding energy of a hydrogen atom and the saturation hydrogen storage density are calculated. The large average binding energy indicates that the spillover process may pro- ceed smoothly and reversibly. The saturation hydrogen storage density is much larger than the physisorption uptake of H2 molecules at 298 K and 100 bar （1 bar = 105 Pa）, and is close to or exceeds the 2010 US-DOE target of 6 wt% for hydrogen storage. This suggests that the hydrogen storage capacities of these COFs by spillover may be significantly enhanced. Thus 2D COFs studied in this paper are suitable hydrogen storage media by spillover.     

Low-temperature electrical resistivity characteristics of fast-neutron-irradiated CdS: New concepts in neutron detection

Time dependent electrical resistivity changes at low temperature in fast-neutron irradiated CdS have been studied. The experiments were on low-resistivity single crystals, and the electrical changes result from radioactive decay effects induced by the fast-neutron irradiation. Results show that following neutron irradiation and upon lowering the sample temperature, the resistivity decreases with time and approaches a stable value. These effects are attributed to trapping phenomena, and can be erased by increasing the temperature. The time dependent electrical changes associated with radioactive decay provide a new means for neutron detection.     

Numerical studies on autoignition and detonation development from a hot spot in hydrogen/air mixtures

Detonation development inside spark ignition engines can result in the so called super-knock with extremely high pressure oscillation above 200?atm. In this study, numerical simulations of autoignitive reaction front propagation in hydrogen/air mixtures are conducted and the detonation development regime is investigated. A hot spot with linear temperature distribution is used to induce autoignitive reaction front propagation. With the change of temperature gradient or hot spot size, three typical autoignition reaction front modes are identified: supersonic reaction front; detonation development and subsonic reaction front. The effects of initial pressure, initial temperature, fuel type and equivalence ratio on detonation development regime are examined. It is found that the detonation development regime strongly depends on mixture composition (fuel and equivalence ratio) and thermal conditions (initial pressure and temperature). Therefore, to achieve the quantitative prediction of super-knock in engines, we need use the detonation development regime for specific fuel at specific initial temperature, initial pressure, and equivalence ratio.     

赤道面磁层顶位形的磁流体力学模拟研究

磁层顶位置和形状的动态特征描绘是地球物理和空间物理研究的难点之一.文章基于太阳风-磁层-电离层耦合的全球磁流体力学（MHD）数值模拟,运用电流密度极大法确定磁层顶位形,并具体研究两种典型太阳风动压（D_p）和几种不同行星际磁场的z分量（B_z）条件下,地球赤道面上方磁层顶动态特征.模拟结果显示,磁层顶日下点高度r₀主要由D_p控制.随着D_p增加,磁层顶被压缩,r₀显著减小.相同D_p条件下,在B_z由南向（B_z<0）逐渐减小,并转为北向（B_z>0）逐渐增大的过程中,r₀缓慢增大.不同条件下,磁层项张角φ变化较小,反映了赤道面磁层顶结构的相似性.与Shue98低纬磁层顶经验模型比较,MHD模拟能再现磁层顶日下点位置r₀对D_p的响应,而r₀随B_z变化的饱和性仅出现在低速太阳风条件下.MHD模拟和经验模型的磁层项张角φ差别小于2.5°,但模拟显示φ随B_z的变化趋势并非简单线性关系.     

Lattice dynamical study of alkali metals: An unified approach based on CGW model

The phonon dispersion relations for lithium, sodium, potassium, rubidium and cesium along the principal symmetry directions as well as their lattice specific heats have been deduced using Clark, Gazis and Wallis angular force model. This model which conforms to the translational symmetry of the lattice, reproduces the observed crossover in lithium along [ζ00] direction at ζ = 0·49, without producing any crossovers in other alkali metals. Besides, the theoretical dispersion curves of all alkali metals are in excellent agreement with the corresponding experimental or homologous dispersion relations and theirϑ _D values compare well with the experimental values over a wide temperature range. It is shown that the strength of electron-ion interactions plays a significant role in the success of any unified lattice dynamical study of alkali metals while the three-body interactions of thecgw model do not. The importance of umklapp processes, failure of the earlier models to produce a crossover and the experimentalϑ _D-T curve in lithium as well as the apparent variation in the nature and range of atomic interactions of alkali metals are discussed.     

Flow measurements in liquid metals by means of the ultrasonic Doppler method and local potential probes

Substantial research activities have been carried out at HZDR during the last 15 years on the development and qualification of various methods to measure the velocity field in liquid metal flows. In this paper we report on two complementary methods for measuring the local velocity. The potential difference probe is a local sensor which is immersed into the liquid. Such sensors are very effective for investigations of the turbulent fluctuations at a local point. However, the installation of the probe in the bulk of the liquid might disturb the flow to be measured. Ultrasonic techniques are non-invasive, but need a continuous path from the ultrasonic transducer to the liquid under investigation. The ultrasound Doppler method delivers instantaneous profiles of the local velocity. Experimental applications of these measuring techniques in diverse liquid metal flows under the influence of magnetic fields will be presented here showing the capabilities and limitations of both methods.     

Effect of hydrogen defects on nanocrystallite layers of Si solar cells by hydrogen implantation

The Si solar cells were irradiated with high energy hydrogen ions of 10, 30, 60 and 120?keV at the dose rate of 10¹⁷ H⁺ ions (proton)/cm². The structural, optical and electrical properties of the implanted samples and fabricated cells were studied. The implantation induced defects bringing structural changes before and after annealing was evidenced by the transmission electron microscopy. The Raman spectrum showed a change of crystalline to amorphous state at 480?cm^?1 when the sample was implanted by hydrogen ion of 30?keV energy. Formation of nanocrystallite layers were observed after annealing. The electroluminescence images showed that hydrogen-related defect centers were involved in the emission mechanism. The photoluminescence emission from the implanted cells was attributed to nanocrystallite layers. From current–voltage measurements, the conversion efficiencies of implanted Si solar cells were found lower than the un-implanted reference cell. The ion implantation did not passivate the defects rather acted as recombination centers.     

First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes

The adsorption of hydrogen molecules on titanium-decorated （Ti-decorated） single-layer and bilayer graphenes is studied using density functional theory （DFT） with the relativistic effect. Both the local density approximation （LDA） and the generalized gradient approximation （GGA） are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene. We find that a graphene layer with titanium （Ti） atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from -0.170 eV to 0.518 eV. Based on the adsorption energy criterion, we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high. The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer makes no contribution to hydrogen adsorption.     

Investigation of the interaction of sodium nitrite with hydrogen peroxide in aqueous solutions by the chemiluminescence method

An investigation is made of the chemiluminescence (luminol-dependent and spontaneous) of aqueous solutions of NaNO₂ and H₂O₂ in the pH range of 4.0–9.0. In the presence of luminol at pH>7 the initiator of luminescence is H₂O₂. At pH<7 the luminescence revealed seems to be initiated by peroxynitric acid (HOONO) produced by the interaction of NaNO₂ with H₂O₂ in weakly acid and acid solutions. Cysteine added to the solution prior to introducing H₂O₂ completely suppresses luminescence development in the pH range investigated. Moreover, cysteine quenches the luminescence already developed. Mannite and ethanol do not exert a substantial influence on the development of the luminescence. The solution of NaNO₂ and H₂O₂ is also characterized by spontaneous chemiluminescence, the intensity of which is one-two orders of magnitude lower than that of the luminol-dependent chemiluminescence. The intensity of the spontaneous chemiluminescence of the solutions of NaNO₂ and H₂O attains its maximum in the pH region of 6.5 to 7.0. It is assumed that the revealed spontaneous luminescence of the solutions of NaNO₂ and H₂O₂ is also attributable to formation of peroxynitrit acid in an activated state (HOONO^*). Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 3, pp. 436–440, May–June, 1999.     

Improvement of the determination of hydrogen content in a multicomponent sample by D-T generator

If a D-T generator is used as a neutron source to simultaneously measure the content of carbon, hydrogen and oxygen in a multicomponent sample by NIPGA (Neutron Induced Prompt Gamma-ray Analysis), the 14 MeV neutron flux can be regarded as a constant value. The relationship between the production of the hydrogen characteristic gamma-rays and its content is nonlinear. In this paper, we use MCNP (Monte Carlo N-Particle Transport code) to simulate the relationship and analyze it. In practical measurement of the characteristic gamma-ray, it's impossible to get the net count. Therefore, we use the experiment to obtain the relationship between the hydrogen content and the total count of its characteristic gamma-rays. If we use the relationship combined with the simulation result to calculate the hydrogen content, the metrical precision can be much increased. The deviation of hydrogen content between NIPGA and chemical analysis is less than 0.25%, which meets the requirement of coal industry.     

Detection of low-energy hydrogen atoms from a tokamak plasma by means of H-formation on tungsten surfaces

Formation of negative hydrogen ions by scattering of protons from a cesiated tungsten (110) surface has been studied in the incident energy range from 15 to 500 eV. From the results a new type of diagnostic for studying the plasma boundry is proposed.     

Numerical analysis on auto-ignition of a high pressure hydrogen jet spouting from a tube

In this study, a direct numerical simulation based on compressible flow dynamics has been applied to the autoignition and extinction of a high-pressure hydrogen jet spouting from a tube. The diameter of the tube is 4.8 mm. The length of the tube is 71 mm. At the inlet, pressure is set at 3.6, 5.3 and 21.1 MPa, and temperature is set at 300 K for all cases. To explore the autoignition of hydrogen jet, two-dimensional axisymmetric Navier–Stokes equations with a detailed chemical kinetics and rigorous transport properties have been employed. The hydrogen jet through the tube is choked. The numerical results show that the high-pressure hydrogen jet produces a semi-spherical shock wave in the ambient air at the early time of jetting. The shock wave heats up the air to a high temperature and causes the autoignition of the hydrogen and air mixture in the tube as well as at the tube exit.