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.     

沟道效应的运动阻尼与系统走向混沌的临界特征

利用正弦平方势,把粒子运动方程化为具有运动阻尼和周期调制的摆方程.利用Melnikov方法分析了系统的全局分叉和混沌行为，指出了沟道辐射本底增强和沟道效应的无规行为与混沌之间的相关性. 关键词： 沟道效应 摆方程 分叉 混沌     

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.     

Electron channelling contrast imaging of dislocations in a conventional SEM

Abstract

Dislocations in shock loaded tantalum single crystals were imaged using both transmission electron microscope (TEM) and electron channelling contrast image (ECCI) in a scanning electron microscope with a conventional backscattered electron detector. The results were compared with backscattered electron intensity profiles across dislocations calculated via the dynamic theory of electron diffraction. A one-to-one correspondence between ECCI and TEM is established. High voltage and low index reflections should be used to obtain the highest dislocation contrast and greatest imaging depth.     

搜索策略改进的波束形成定位方法研究

针对传统时差方法定位精度低和波束形成方法定位效率低的问题,提出了一种基于遗传算法和波束形成算法的海洋平台损伤定位方法。通过遗传算法对待搜索区域坐标进行编码、选择、交叉、变异等操作,对波束形成算法的搜索策略进行改进,快速搜索损伤位置坐标。实验证明,与时差定位算法相比,本文方法的定位误差降低了50%;与波束形成算法相比,本文方法的运算时间减少了53%。因此,本文方法在保证定位精度的前提下,提高了算法的执行效率,对海洋平台损伤的实时监测和定位具有一定的实用价值。     

Experiment and Lattice Boltzmann numerical study on nanofluids flow in a micromodel as porous medium

Al₂O₃ nanofluids flow has been studied in etched glass micromodel which is idealization of porous media by using a pseudo 2D Lattice Boltzmann Method (LBM). The predictions were compared with experimental results. Pressure drop / flow rate relations have been measured for pure water and Al₂O₃ nanofluids. Because the size of Al₂O₃ nanoparticles is tiny enough to permit through the pore throats of the micromodel, blockage does not occur and the permeability is independent of the nanofluid volume fraction. Therefore, the nanofluid behaves as a single phase fluid, and a single phase LBM is able to simulate the results of this experiment. Although the flow in micromodels is 3D, we showed that 2D LBM can be used provided an effective viscous drag force, representing the effect of the third dimension, is considered. Good qualitative and quantitative agreement is seen between the numerical and experimental results.     

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.     

氟阴离子掺杂对NaMgH3储氢性能影响的第一性原理研究

化学氢化物NaMgH₃由于具有较高的氢质量和体积密度而被认为是颇具开发潜力的贮氢材料之一.文中采用基于密度泛函理论（DFT）的平面波赝势（PW-PP）方法,初步探讨了氟阴离子影响NaMgH₃放氢性能的机理.计算结果表明,氟取代氢化物中的部分氢导致了氢化物形成焓及反应焓的降低,改善了体系的热力学性能,有利于氢化物的放氢. 关键词： 储氢材料 氟掺杂 形成焓 反应焓     

Model based prediction of the trap limited diffusion of hydrogen in post‐hydrogenated amorphous silicon

The diffusion of hydrogen within an hydrogenated amorphous silicon (a‐Si:H) layer is based on a trap limited process. Therefore, the diffusion becomes a self‐limiting process with a decreasing diffusion velocity for increasing hydrogen content. In consequence, there is a strong demand for accurate experimental determination of the hydrogen distribution. Nuclear resonant reaction analysis (NRRA) offers the possibility of a non‐destructive measurement of the hydrogen distribution in condensed matter like a‐Si:H thin films. However, the availability of a particle accelerator for NRR‐analysis is limited and the related costs are high. In comparison, Fourier transform infrared spectroscopy (FTIR) is also a common method to determine the total hydrogen content of an a‐Si:H layer. FTIR spectrometers are practical table‐top units but lack spatial resolution. In this study, an approach is discussed that greatly reduces the need for complex and expensive NRR‐analysis. A model based prediction of hydrogen depth profiles based on a single NRRA measurement and further FTIR measurements enables to investigate the trap limited hydrogen diffusion within a‐Si:H. The model is validated by hydrogen diffusion experiments during the post‐hydrogenation of hydrogen‐free sputtered a‐Si. The model based prediction of hydrogen depth profiles in a‐Si:H allows more precise design of experiments, prevents misinterpretations, avoids unnecessary NRRA measurements and thus saves time and expense. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

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.     

Modeling hydrogen exchange of proteins by a multiscale method

We proposed a practical way for mapping the results of coarse-grained molecular simulations to the observables in hydrogen change experiments. By combining an atomic-interaction based coarse-grained model with an all-atom structure reconstruction algorithm, we reproduced the experimental hydrogen exchange data with reasonable accuracy using molecular dynamics simulations. We also showed that the coarse-grained model can be further improved by imposing experimental restraints from hydrogen exchange data via an iterative optimization strategy. These results suggest that it is feasible to develop an integrative molecular simulation scheme by incorporating the hydrogen exchange data into the coarse-grained molecular dynamics simulations and therefore help to overcome the accuracy bottleneck of coarse-grained models.     

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.     

Effect of hydrogen introduced by channelling implantation on the microstructures in silicon wafers

High-resolution transmission electron microscopy has been employed to study the platelet defects before annealing and the extended defects generated by annealing in the channelling-implanted silicon wafers. It has been found that there apparently appear platelet defects of quite great size and spacing at the maximum projected range of ions (R _max). Additionally, the cracks induced by annealing at 550 °C are generated around R _max instead of the average projected range of ions (R _p) as it is in the non-channelling-implanted samples. Moreover, after annealing at 1000 °C, cracks without branches and cavities arranging in a single array, different from the forked cracks and cavities arranged in several arrays in the non-channelling-implanted samples, are observed in the channelling-implanted silicon wafers. It is suggested that those special microstructure characteristics are ascribed to the channelling effect of implanted hydrogen ions.     

Li-N-H储氢体系热力学性质的第一性原理研究

基于密度泛函理论的第一性原理方法, 系统地研究了Li-N-H储氢过程中各个化合物的晶胞参数、生成焓和化学反应焓. 结果发现优化后的晶格参数与先前的理论和实验研究符合得很好. 通过计算Li₃N, LiH, LiNH₂和Li₂NH在298 K的生成焓分别为-168.7, -81.0, -173.0和-190.8 kJ/mol, 进而计算得到整个储氢反应过程在T=298 K时反应焓为78.5 kJ/mol H₂, 这和他人计算得到T=300 K的结果75.67 kJ/mol H₂非常接近. 最后, 给出了储氢两步反应过程分别在T=298 K时的反应焓, 这些结果都与实验和他人理论计算得到的数据符合较好. 关键词： 第一性原理 热力学性质 Li-N-H 体系 反应焓     

电化学析氢反应中单层MoSe2氢吸附机理第一性原理研究

基于密度泛函理论的第一性原理方法,本文计算了单层2H相MoSe₂纳米材料表面及两种边缘（Mo原子边缘、Se原子边缘）不同活性位点、不同氢原子吸附率下的氢吸附吉布斯自由能（Gibbs free energy,用△G_H⁰表示）,并且将对应的微观结构进行了系统分析比较,得出△G_H⁰最接近于0 eV的吸附位点及相应的吸附率.同时,结合差分电荷密度和电负性理论,分析了单层MoSe₂两种边缘氢吸附的电荷转移及成键特性,进一步解释了不同吸附位点呈现的结构与能量趋势.最后,通过基于密度泛函理论的第一性原理分子动力学模拟,研究了高温热运动对两种边缘氢吸附的影响,获得了氢原子发生脱附的临界温度及对应的微观动态过程.该理论研究从原子尺度揭示了单层2H相MoSe₂纳米材料边缘不同位点在不同温度下对氢原子吸附和脱附的微观机理,证实了Mo原子边缘的畸变和重构行为,加深了对实验中单层2H相MoSe₂边缘在不同温度下氢吸附机理的理解,为实验中通过控制MoSe₂边缘设计廉价高效的析氢催化剂提供理论参考.     

用格子Boltzmann方法模拟壁面微结构对管流特性的影响

采用格子Boltzmann方法和Shan-Chen多相流模型,模拟液滴在常力驱动下在微管道内的流动,研究微孔道壁面润湿性和几何结构对降压增注效果的影响.阐明具有一定粗糙度的疏水表面阻力减小的原因,研究表明,壁面润湿性和粗糙度对管流特性有显著的影响,同时也表明,用Lattice Boltzmann方法模拟,具有相当精确的可预测性,在石油储层微观渗流减阻机制研究方面有很好的应用前景,其可为研究纳米降压增注效果提供有用工具.     

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.