Study on hydrogen atom adsorption and diffusion properties on Mg (0001) surface

Hydrogen atom adsorption and diffusion properties on clean and vacancy defective Mg (0001) surface have been investigated systematically by using a first-principles calculations method based on the density functional theory. The calculation results of adsorption energy and diffusion energy barrier show that hydrogen atom is apt to be adsorbed at fcc and hcp sites on clean Mg (0001) surface, and fcc adsorption site is found to be more preferred. The highest diffusion energy barrier is estimated as 0.6784 eV for the diffusion of hydrogen from clean Mg (0001) surface into its bulk. Surface effects, which affect hydrogen diffusion obviously, results in a slow diffusion velocity of hydrogen from surface to subsurface, while a fast one from subsurface to bulk, indicating the range of surface effects is only restricted within two topmost layers of Mg (0001) surface. Comparatively, Mg atom vacancy on Mg (0001) surface not only enhances the chemisorption interaction between H and Mg surface, but also benefits H atom diffusion in Mg bulk with relatively more diffusion paths compared with that of clean surface. Besides, hydrogen atom is found to occupy mostly the tetrahedral interstice when it diffuses into the Mg bulk. Further analysis of the density of states (DOS) shows that the system for hydrogen atom to be adsorbed at fcc site has a lower DOS value (N (E _F)) at Fermi level and more bonding electrons at the energy range blow the Fermi level of H/Mg (0001) system as compared with that at hcp site. On the other hand, the enhanced chemisorption interaction between hydrogen and defective surface should be attributed to the fact that the electronic structures of Mg (0001) surface are modified by an Mg vacancy, and the bonding electrons of the topmost layer Mg atoms are transferred from low energy range to Fermi level, which is in favor of improving the surface activity of Mg (0001) surface. Supported by the PhD Programs Foundation of Ministry of Education of China (Grant No. 200805321032), the Science and Technology Program Project of Hunan Province (Grant No. 2008GK3083) and the Program for Changjiang Scholars and the Innovative Research Team in university (Grant No. 531105050037)     

The oscillatory damped behavior of double wall carbon nanotube oscillators in gaseous environment

The mechanical oscillatory behaviors of multiwall carbon nanotube oscillators in gaseous environment are investigated using the molecular dynamics method. The effects of ambient gas and temperature on intertube frictional force and oscillation frequency are analyzed. It is found that the intertube frictional force increases with the ambient gas density and temperature. Higher gas density and higher temperature cause a more rapid decay in the oscillation amplitude and an increase of the oscillation frequency. Compared to the vacuum environmental condition, the collision between gas atoms and the nanotube walls is a main ingredient leading to the increase of the energy dissipation. Gas damping may be the main reason for the failure of carbon nanotube oscillators working in gas environment. The ambient temperature also has an important effect on oscillations and low temperature is advantageous to sustain oscillations. Supported by the National Basic Research Program of China (“973”) (Grant No. 2006CB300404), the National Natural Science Foundation of China (Grant Nos. 50676019, 50775017), the Jiangsu Province Natural Science Foundation (Grant Nos. BK2006510, BK2007113), and the Research Funding for the Doctor Program from Chinese Educational Ministry (Grant No. 20050286019)     

Molecular dynamics simulation of the test of single-walled carbon nanotubes under tensile loading

Molecular dynamics (MD) simulations were performed to do the test of sin-gle-walled carbon nanotubes (SWCNT) under tensile loading with the use of Bren-ner potential to describe the interactions of atoms in SWCNTs. The Young’s modulus and tensile strength for SWCNTs were calculated and the values found are 4.2 TPa and 1.40―1.77 TPa, respectively. During the simulation, it was found that if the SWCNTs are unloaded prior to the maximum stress, the stress-strain curve for unloading process overlaps with the loading one, showing that the SWCNT’s de-formation up to its fracture point is completely elastic. The MD simulation also demonstrates the fracture process for several types of SWCNT and the breaking mechanisms for SWCNTs were analyzed based on the energy and structure be-havior.     

Fabrication and magnetic properties of Sm3(Fe,Ti)29Nx/α-Fe dual-phase nanocomposite permanent magnetic material

Sm3(Fe,Ti)29Nx/α-Fe dual-phase nanometer magnetic material was fabricated through rapid solidification, crystallization and nitridation of Sm-Fe (Ti) alloy. The effect of combination of rapid solidification and Ti alloy addition on the phase formation and microstructure of the Sm-Fe alloy is investigated in this paper. The microstructure of amorphous phase and dual-phase nano-grain crystals before and after crystallization annealing were observed using a high-resolution transmission electron microscope (HREM). The dual-phase nano-grains after annealing were compacted together with a clear interface with the direct exchange-coupling mechanism. Different annealing processes were used to examine the melt-spun alloy. Comparison of the images of SEM showed that annealing at 750℃ for 10 min was most suitable to get homogeneous and nano-grains. No obvious kink was detected in the second quadrant of the hysteresis loop like a single hard magnet, and strong exchange coupling was found between hard magnets and soft magnets.     

Characterization and precipitation mechanism of α-calcium sulfate hemihydrate growing out of FGD gypsum in salt solution

Alpha-calcium sulfate hemihydrate (α-HH) has been prepared from flue gas desulfurization (FGD) gypsum with salt solution method under atmospheric pressure. X-ray diffraction (XRD), thermogravimetry and differential scanning calorimetry (TG-DSC), optical micrograph, X-ray photoelectron spectroscopy (XPS), energy dispersive spectrometry (EDS), and scanning electron microscopy (SEM) have been employed to characterize the α-HH crystals, based on which the formation and growth mechanisms of the α-HH crystals have been discussed. The results show that FGD gypsum can be successfully transformed into high purity α-HH in salt solution under mild conditions, and that a dissolution-recrystallization route is most probably adopted by this transition. The growth of α-HH crystals in salt solution demonstrates a preferred direction along [001] and results in a bundle-of-sheets or bundle-of-raphide texture. The characteristics revealed in this study can help to understand and control the growth of the α-HH crystal from solution. Supported by the National High-Tech Research & Development Program of China (Grant No. 2006AA06Z385), New Century Excellent Talents in University (Grant No. NCET-04-0549), and the Project of Science and Technology Plan of Zhejiang Province (Grant No. 2007C23055)     

First-principles calculations on the structure and electronic properties of boron doping zigzag single-walled carbon nanotubes

Calculations have been made for single-walled zigzag(n,0) carbon nanotubes containing substitutional boron impurity atoms using ab initio density functional theory.It is found that the formation energies of these nanotubes depend on the tube diameter,as do the electronic properties,and show periodic fea-ture that results from their different π bonding structures compared to those of perfect zigzag carbon nanotubes.When more boron atoms are incorporated into a single-walled zigzag carbon nanotube,the substit...     

A novel random phase-shifting digital holographic microscopy method

This paper proposes a new method that reconstructs the information of specimen by using random phase shift step in digital holographic microscopy (DHM). The principles of the method are described and discussed in detail. In practical experiment, because the phase shifter is neither perfectly linear nor calibrated, digital holograms with inaccurate phase shift step are recorded by the charge-coupled device (CCD). The phase could be accurately reconstructed from the recorded digital holograms by using the random phase-shifting algorithm, which makes up for reconstructed phase error caused by ordinary phase-shifting algorithm. The phase aberration compensation is also discussed. In order to verify the flexibility of the proposed method, numerical simulation of random phase-shifting DHM was carried out. The simulation results illustrated that the presented method is effective when the phase shift step is unknown or random in DHM. Supported by the National Basic Research Program of China (“973” Project) (Grant No. 2004CB619304), the National Natural Science Foundation of China (Grant Nos. 10625209, 10472050, 10732080), the Project of Beijing Natural Sciences Foundation (Grant No. 3072007), the Program for New Century Excellent Talents (NCET) in Chinese University Ministry of Education (Grant No. NCET-05-0059), and the Opening Funds from the State Key Laboratory of Explosion Science and Technology     

Electronic structure and FIM imaging mechanism of Fe-Al intermetallic compounds

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High rate deposition of microcrystalline silicon films by high-pressure radio frequency plasma enhanced chemical vapor deposition (PECVD)

Hydrogenated microcrystalline silicon (μc-Si:H) thin films were prepared by high-pressure radio-frequency (13.56 MHz) plasma enhanced chemical vapor deposition (rf-PECVD) with a screened plasma. The deposition rate and crystallinity varying with the deposition pressure, rf power, hydrogen dilution ratio and electrodes distance were systematically studied. By optimizing the deposition parameters the device quality μc-Si:H films have been achieved with a high deposition rate of 7.8 ?/s at a high pressure. The V _oc of 560 mV and the FF of 0.70 have been achieved for a single-junction μc-Si:H p-i-n solar cell at a deposition rate of 7.8 ?/s. Supported by the National Natural Science Foundation of China (Grant No. 50662003) and the State Development Program for Basic Research of China (Grant No. G2000028208)     

Employing incomplete complex modes for model updating and damage detection of damped structures

In the study of finite element model updating or damage detection, most papers are devoted to undamped systems. Thus, their objective has been exclusively restricted to the correction of the mass and stiffness matrices. In contrast, this paper performs the model updating and damage detection for damped structures. A theoretical contribution of this paper is to extend the cross-model cross-mode (CMCM) method to simultaneously update the mass, damping and stiffness matrices of a finite element model when only few spatially incomplete, complex-valued modes are available. Numerical studies are conducted for a 30-DOF (degree-of-freedom) cantilever beam with multiple damaged elements, as the measured modes are synthesized from finite element models. The numerical results reveal that applying the CMCM method, together with an iterative Guyan reduction scheme, can yield good damage detection in general. When the measured modes utilized in the CMCM method are corrupted with irregular errors, assessing damage at the location that possesses larger modal strain energy is less sensitive to the corrupted modes. Supported by the National High-Tech Research and Development Program of China (“863”) (Grant No. 2006AA09Z331), the China National Science Fund for Distinguished Young Scholars (Grant No. 50325927), and the National Natural Science Foundation of China (Grant No. 50739004)     

Damage detection test of a substructure model of the National Swimming Center

In order to detect the damage locations of complex spatial structures, a sensor region-based damage detection approach was developed based on the damage locating vectors method. A normalized damage locating index was introduced to identify the damage regions. An experiment on damage detection of a substructure model of the National Swimming Center ‘Water Cube’ was carried out. Two damage patterns were involved in the experiment. The test model was excited by using hammer impacts. Acceleration responses of the undamaged and damaged structure model were measured. Modal parameters were identified from the acceleration responses by utilizing the eigensystem realization algorithm (ERA). By using the developed sensor region-based method, the damage regions of the substructure model were located. The results show that the proposed method is able to effectively locate the damage regions. Supported by Beijing Natural Science Foundation (Grant No. 8041002), the National Natural Science Foundation of China (Grant No. 8041002), the National Science and Technology Committee of China (Grant No. 2004BA904B02), and Beijing Science and Technology Committee (Grant No. Z0004028040221)     

Application of time reversal mirror technique in microwave-induced thermo-acoustic tomography system

Microwave-induced thermo-acoustic tomography (MITAT) is a promising technique with great potential in biomedical imaging. It has both the high contrast of the microwave imaging and the high resolution of the ultrasound imaging. In this paper, the proportional relationship between the absorbed microwave energy distribution and the induced ultrasound source distribution is derived. Further, the time reversal mirror (TRM) technique based on the pseudo-spectral time domain (PSTD) method is applied to MITAT system. The simulation results show that high contrast and resolution can be achieved by the TRM technique based on PSTD method even for the received signals with very low signal-to-noise ratio (SNR) and the model parameter with random fluctuation. Supported by the National Natural Science Foundation of China (Grant No. 60771042), the National Hi-Tech Research and Development Program (“863” Project) (Grant No. 2007AA12Z159), 111 Project (Grant No. B07046), SiChuan Excellent Youth Foundation (Grant No. 08ZQ026-039), Program for New Century Excellent Talents in University of China and Program for Changjiang Scholars     

Study on H atoms diffusion and adsorption properties of MgH<Subscript>2</Subscript>-V systems

Based on experimental results that VH_0.81/MgH₂ interface was found during the process of mechanically milling MgH₂+5at.%V nanocomposite, H atoms diffusion and adsorption properties of MgH₂-V systems have been investigated by using a first-principles plane-wave pseudopotential method based on the density functional theory. The results are as follows. When VH/MgH₂ interface is formed due to V alloying MgH₂ phase, the vacancy formed by H atoms near VH phase region is more stable than that without V alloying, while vacancy near MgH₂ phase region is less stable than that without V alloying. During the process of H atoms diffusion after V alloying, the max migration barrier energy of H atoms in MgH₂-V systems is reduced compared with that of MgH₂ phase, which means that H atoms diffuse easily. When H diffuses into VH from MgH₂ across VH/MgH₂ interface, among three substitutions such as the replacement of H for V vacancy, or interstitial site or V atoms, the replacement of H for V vacancy has the strongest diffusion ability, next interstitial site, and finally V atoms site. As far as H adsorbed on different surfaces of VH phase is concerned, physical adsorption is carried out more easily than chemical adsorption, and the behavior of H atoms adsorbed on the surface near VH phase region can be found more easily than that near MgH₂ phase region. Supported by the Ministry of Science and Technology of China (Grant No. 2006CB605104) and the National Natural Science Foundation of China (Grant No. 50771044)     

An e-quality control model for multistage machining processes of workpieces

To track and control the changes of process quality attributes in multistage machining processes (MMPs), an e-quality control (e-QC) model is proposed. The e-QC model is defined as a quality information service node with e-formalizing technology, whose input/output and intermediate process (that is IPO) are known to other nodes, and its implemention in MMPs is provided. In order to establish the e-QC model, a measuring network is constructed to acquire the original quality data, and the changes of process quality attributes are monitored and diagnosed by the integrated quality analysis tools attached to the e-QC, which can be tracked by information template network in real time. Furthermore, a hierarchical control method is adopted to coordinate e-QCs, in which the quality loss and adjusting cost are used to quantify the opportunities for e-QCs to improve process quality. At last, a prototype is developed to verify the proposed methods. Supported by the National Basic Research Program of China (“973”) (Grant No. 2005CB724106) and the National High-Tech Research and Development Program of China (“863”) (Grant No. 2007AA00Z108)     

A Novel Topological Index F^＊ and Its Correlation with Standard Formaton Enthalpies of ABn（g） Molecules

The topological index F^* is defined and obtained by the method of a non-dimensional unit calculation in which three matrices multiply with each other.These matrices represent the connectine cases of atoms in a molecule,the structural features of atoms on top and the bonded cases of the adjacent atoms respectively.The standard formation enthalpies of ABn(g) molecules were correlated with F^*(A=C,Al,Si,Ti,Zr,B=F,Cl,Br,I,H,n=1-4)and these correlation coefficients are all more than 0.96 .Some molecules(e.g CH4,SiH4,etc)can be preferably handled by F^* but can not be dealt with by other topological indices.By contrast to traditional hydrogen suppressed graph,the contribution of hydrogen atoms to structures and properties of molecules is considered.     

Preparation and properties of ZnO nano-whiskers

By a novel controlled combustion synthesis method, a large amount of ZnO nano-whiskers with different morphologies like nanotetrapods, long-leg nanotetrapod and multipods, were prepared without any catalysts and additives in open air at high temperature. Their morphologies, structures and optical properties were investigated by using SEM, XRD and PL spectrum. The possible growth mechanisms on the ZnO nano-whiskers were proposed in this paper. Supported by the National Natural Science Foundation of China (Grant Nos. 50572010, 50742007 and 10672020), National Defense Founds of China (Grant Nos. 51420205BQ0154 and A2220061080), “863” Project of China (Grant No. 2007AA03Z103), and the Scientific Research Foundation of Graduate School of BIT (Grant No. AA200802)     

Dynamic simulation and optimization approach to construction diversion of hydraulic and hydroelectric projects

To solve the engineering and scientific problems in construction diversion and its simulation analysis, a complete scheme is presented. Firstly, the complex constraint relationship was analyzed among main buildings, diversion buildings and flow control. Secondly, the time-space relationship model of construction diversion system and the general block diagram-oriented simulation model of diversion process were set up. Then, the corresponding numerical simulation method and 3D dynamic visual simulation method were put forward. Further, the simulation and optimization platform of construction diversion control process was developed, integrated with simulation modeling, computation and visualization. Finally, these methods were applied to a practical project successfully, showing that the modeling process is convenient, the computation and the visual analysis can be coupled effectively, and the results conform to practical state. They provide new theoretical principles and technical measures for analyzing the control problems encountered in construction diversion of hydraulic and hydroelectric engineering under complex conditions. Supported by the National Basic Research Program of China (“973” Program) (Grant No. 2007CB714101), the National Key Technology R&D Program in the 11th Five year Plan of China (Grant No. 2006BAB04A13) and the National Science Fund for Distinguished Young Scholars of China (Grant No. 50525927)     

Influence of small Cu addition on the crystallization of amorphous alloy Fe-Zr-B

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Optimization model and algorithm for mixed traffic of urban road network with flow interference

In this paper, the problem of interferences between motors and non-motors in urban road mixed traffic network is considered and the corresponding link impedance function is presented based on travel demand. On the base of this, the main factors that influence travelers’ traffic choices are all considered and a combined model including flow-split and assignment problem is proposed. Then a bi-level model with its algorithm for system optimization of urban road mixed traffic network is proposed. Finally the application of the model and its algorithm is illustrated with a numerical example. Supported by the National Natural Science Foundation of China (Grant No. 70631001) and the National Basic Research Program of China (“973”) (Grant No. 2006CB705500)     

Gear geometry of cycloid drives

According to differential geometry and gear geometry, the equation of meshing for small teeth difference planetary gearing and a universal equation of conjugated profile are established based on cylindrical pin tooth and given motion. The correct meshing condition, contact line, contact ratio, calculating method for pin tooth’s maximum contact point are developed. Investigation on the theory of conjugated meshing is carried out when the tooth difference numbers between pin wheel and cycloidal gear are 1, 2, 3 and −1, respectively. A general method called enveloping method to generate hypocycloid and epicycloid is put forward. The correct meshing condition for cycloid pin wheel gearing is provided, and the contact line and the contact ratio are also discussed. Supported by the National Science and Technology Supporting Program (Grant No. No. 2006BAF01B08) and Chongqing Science and Technology Key Task (Grant No. CSCT2006AA3010-6)