Split Lohmann computer holography: fast generation of 3D hologram in single-step diffraction calculation

Holographic display stands as a prominent approach for achieving lifelike three-dimensional(3D)reproductions with continuous depth sensation.However,the generation of a computer-generated hologram(CGH)always relies on the repetitive computation of diffraction propagation from point-cloud or multiple depthsliced planar images,which inevitably leads to an increase in computational complexity,making real-time CGH generation impractical.Here,we report a new CGH generation algorithm capable of rapidly synthesizing a 3D hologram in only one-step backward propagation calculation in a novel split Lohmann lens-based diffraction model.By introducing an extra predesigned virtual digital phase modulation of multifocal split Lohmann lens in such a diffraction model,the generated CGH appears to reconstruct 3D scenes with accurate accommodation abilities across the display contents.Compared with the conventional layer-based method,the computation speed of the proposed method is independent of the quantized layer numbers,and therefore can achieve real-time computation speed with a very dense of depth sampling.Both simulation and experimental results validate the proposed method.

Calculation on uniaxial compressive strength of high strength concrete after wrapped by FRP

A theoretical calculation method of the axial compressive strength of a high strength concrete with fibre reinforced plastics (FRP) constraint is proposed. It is shown by test verification that the FRP strength devotion factor used for this method is in accordance with actual conditions. FRP is not up to the ultimate strength when the concrete reaches the ultimate strength, whose strength devotion factor is in the range of 0.28 to 0.59, which is related to an elastic modulus. The method can be used to estimate axial compressive strength of the concrete strengthened with FRP. The theoretical strength is 10% to 30% higher than the measured one. The deviation comes mainly from a non-ideal bonding condition of FRP-concrete interfaces and discrete property of the testing data of compressive strength.

Calculation of Vapour Pressure of Metals by Statistical-Mechanical Method With the Debye Model

Statistical expression of vapour pressure equations of metals is derived from the Debye model.The statistical distribution of T_(-p) ensemble is presented in an in-elab- orate mode and the partition function is defined.The vapour pressure of eleven metals have been calculated with the Debye equation and compared with those given by the E- instein equation and empirical equation.Comparison of results of calculation from dif- ferent methods show their evident accordance within the same orders of magnitude.

Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.

Forward Calculation of 2-D and 3-D Structures with a Cover by the Boundary Element Method while Using Electrical Methods

This paper develops the boundary element method, the authors employ two-layered earth Green 's functions as the weighting functions of residual and derive boundary integral equations. The forward problems of point sources on 2 - D and 3-D structures with an influencing cover are solved by this method. The results show that this method markedly improves the original boundary element method. The features of the improved method are greater numerical accuracy and much smaller systems of equations and thus considerable savings for the storage capacity of computers, allowing us to solve the above problems with only ordinary microcomputers. The results in this paper extend the scope of applying the boundary element method while using electrical methods for geophysical prospecting.

Calculation of electron structure by density function theory and electrochemical process of surface (100) of FeS_2

The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration election structure on the surface of of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy

Microstructure,properties and first principles calculation of titanium alloy/steel by Nd: YAG laser self-fluxing welding

The experiment of Nd： YAG pulsed laser self-fluxing welding for 304 stainless steel/Ti6Al4V titanium alloy dissimilar metal was carried out. The microstructure properties of welded joint were analyzed by SEM, EDS and XRD. The equilibrium lattice constants, enthalpies of formation, cohesive energies, mechanical properties, Debye temperatures and valence electron structures of Ti-Fe intermetallic compounds （IMCs） were calculated by the first principle pseudopotential plane wave method based on density functional theory （DFT）. According to the thermodynamic data of Ti-Fe-Cr compounds, the Gibbs free energy per mole of compound at different temperatures was calculated and their thermal stability was compared. The results show that there are no macroscopic cracks in the welded joints, and the IMCs distributed evenly along the welding interface exhibits 3 distinct layers of microstructure with different colors. The welds interface generates IMCs of TiFe, TiFe 2 and a small amount of Ti 5Cr 7Fe 17 IMCs. Ti-Fe IMCs with high thermodynamic stability and easy alloying formation. The results of Gibbs free energies show that the sequence of precipitates in the interface is Ti 5Cr 7Fe 17 , TiFe 2 and TiFe in high temperature during the metallurgical reaction. The G/B values of Ti-Fe IMCs are greater than the critical value of 0.5, indicating that it is an intrinsic brittleness.

Numerical Calculation of Seafloor Synthetic Seismograms Caused by Low Frequency Point Sound Source

Elastic wave on seafloor caused by low frequency noise radiated from ship is called ship seismic wave which can be used to identify ship target. In order to analyze the wave components and the propagating properties of ship seismic wave, the numerical calculation of synthetic seismograms on seafloor aroused by a low frequency point sound source is carried out using a wave number integration technique combined with inverse Fourier transform. According to the numerical example of hard seafloor, the time series of seismic wave on seafloor are mostly composed of interface waves and normal mode waves. Each normal mode wave has a well defined low cut-off frequency, while the interface wave doesn't have. The frequency dispersion of normal mode wave is obvious when frequency is lower than 100Hz, while the interface wave is dispersive only in the infra-sound frequency range. The time series of seismic wave is dominated by the interface wave when the source frequency is less than the minimal cut-off frequency of normal mode wave.

A New Manganese(Ⅱ) Coordination Compound Constructed by 1,10-Phenanthroline Derivative and Chlorine Anions: Synthesis, Crystal Structure and Theoretical Calculation

The new manganese（Ⅱ） coordination compound, [Mn（Cl）2（L）2]（1, L = 11-fluorodipyrido[3,2-a:2?,3?-c]phenazine）, has been achieved under hydrothermal conditions. The structure of compound 1 was determined by single-crystal X-ray diffraction. 1 crystallizes in monoclinic system, space group C2/c with a = 8.419（2）, b = 12.286（2）, c = 28.451（6） ?, β = 95.889（3）°, V =2927.5（10） ?3, Z = 4, C36 H16 MnF2 Cl2 N8, Mr = 724.41, Dc = 1.644 g/cm3, F（000） = 1460, μ（Mo Ka）= 0.691 mm-1, R = 0.0445 and wR = 0.0982. Adjacent compounds are stacked by one type of π-πinteraction among L ligands to generate a 1D supramolecular chain. Further, the 1D supramolecular chains are stacked by another type of π-π interaction among L ligands to give a 2D supramolecular layer. Moreover, the C-F···π interactions between the carbon atom of the L ligand and the pyrazine ring of the adjacent L ligand further stabilize the supramolecular layer of 1. In addition, natural bond orbital（NBO） analysis has been calculated by the B3LYP/LANL2DZ method, which shows obvious covalent interaction between the coordinated atoms and Mn（Ⅱ） ion.

Charge effects on quinoline hydrodenitrogenation catalyzed by Ni-Mo-S active sites-A theoretical study by DFT calculation

The charge distribution on Ni-Mo-S active sites can affect hydrodenitrogenation(HDN)activity.In this study,a series of model Ni-Mo-S were developed with various charge distributions.For comparison,the charge distribution effects on quinoline HDN were studied.The results show that a lack of electrons and extra protons can both lower the orbital eigenvalue of the Ni-Mo-S,leading to stronger adsorption of nitrogen-containing compounds and inhibition of ammonia desorption.Electron deficiency will improve the generation of active hydrogen on the active sites but inhibit hydrogen transfer to the nitrogen compounds;extra protons can provide H^(+)to the nitrogen compounds,which will flexibly transfer between the nitrogen compound and active sites,thus improving the cleavage of the C-N bond.

Mechanical properties of Mn-doped ZnO nanowires studied by first-principles calculations

First-principles calculations were performed to investigate the mechanical properties of ZnO nanowires and to study the doping and size effects. A series of strains were applied to ZnO nanowires in the axial direction and the elastic moduli of ZnO nanowires were obtained from the energy versus strain curves. Pure and Mn-doped ZnO nanowires with three different diameters （1.14, 1.43, and 1.74 nm） were studied. It is found that the elastic moduli of the ZnO nanowires are 146.5, 146.6, and 143.9 GPa, respectively, which are slightly larger than that of the bulk （140.1 GPa）, and they increase as the diameter decreases. The elastic moduli of the Mn-doped ZnO nanowires are 137.6, 141.8, and 141.0 GPa, which are slightly lower than those of the undoped ones by 6.1%, 3.3%, and 2.0%, respectively. The mechanisms of doping and size effect were discussed in terms of chemical bonding and geometry considerations.

A New Cd(Ⅱ) Coordination Polymer Constructed by 1,10-Phenanthroline Derivative: Syntheses, Structure, Physical Properties and Theoretical Calculation

A new Cd（Ⅱ） coordination polymer, [Cd（L）2（H2O）]n（1）, has been hydrothermally synthesized by using 1-（1 H-imidazo[4,5-f][1,10]phenanthrolin-2-yl）naphthalen-2-ol（HL）,(3-（4-（carboxymethoxy）phenyl）acrylic acid and Cd（NO3）·4 H2O. It crystallizes in monoclinic, space group P21/c with a = 19.41（2）, b = 11.078（12）, c = 20.09（2） ?, β = 116.824（17）o, V = 3855（7） ?3, Z = 4, C46H28CdN8O3, Mr = 853.17, Dc = 1.470 g/cm3, F（000） = 1728, μ（Mo Ka） = 0.621 mm-1, R = 0.0338 and wR = 0.0890. 1 shows a one-dimensional（1 D） zigzag chain structure. The neighboring chains are extended into a two-dimensional（2 D） layer structure by π-π interactions between adjacent L ligands. In addition, Natural Bond Orbital（NBO） analysis was performed by the B3LYP/LANL2DZ method in Gaussian 09 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd（Ⅱ） ion.

Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture(dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation

In this study, our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dimethyl sulfoxide/water clusters with increasing water content. The Raman peak position of the v（S=O） stretching mode of dimethyl sulfoxide serves as a probe for monitoring the degree of hydrogen-bonding between dimethyl sulfoxide and water. In addition, the two vibrational modes, namely, the CH3 symmetric stretching mode and the CH3 asymmetric stretching mode have been analysed under different concentrations. We relate the computational results to the experimental vibrational wavenumber trends that are observed in our concentration-dependent Raman study. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the nature of the hydrogen bonding and the structures of the hydrogen-bonded complexes studied.

Structure-activity relationships of oxime compounds as flotation collectors by DFT calculations

The relationships between the structure of oxime compounds(R^(1)R^(2)C=NOH,R^(1)/R^(2)=alkyl groups) with different substituents and their corresponding flotation performances were studied. The analyses of density functional theory(DFT) calculations illustrated that the introduced phenyl group at the R^(1) position could enhance the acidity,while the heptyl group could effectively increase the hydrophobicity and benefit van der Waals interactions. Meanwhile,the introduced amino group at the R^(2) position could provide cationic sites to interact with negatively charged surfaces of minerals, while the introduced hydroxyl group could provide additional action sites to form stable chelates with metal ions. Based on the structure-activity relationships, structural optimization was carried out to obtain three efficient collectors, which possessed superior flotation separation performances, proving the effectiveness of the structural modification to oxime compounds in this work.

Studies and Applications of Three Kinds of Calculation Methods by Describing Damage Evolving Behaviors for Elastic-Plastic Materials

By means of bidirectional combined coordinate system, three kinds of calculation methods are proposed with respect to the damage-evolvlng rate and the life of elastic-plastic material, which include the single-parameter method, the ratio-method and the multiplication-method. In this work a lot of new calculation equations are given; a new concept on the all-around material constant is provided, which has functional relations with each of the typical material parameters： the fatigue strength coefficient σ′f, the fatigue strength exponent b′t, the fatigue ductility coefficient ε′f, the fatigue ductility exponent c′1, the average stress, the average strain, critical loading time and so on. In addition, an example of a car part is given, and some comparisons of calculation results are made. The calculation methods will have practical significance in avoiding the unnecessary fatigue tests, saving time, manpower and capital, as well as providing the convenience for engineering applications in a certain degree.

A review of monitoring,calculation,and simulation methods for ground subsidence induced by coal mining

Subsidence data acquisition methods are crucial to mining subsidence research and an essential component of achieving the goal of environmentally friendly coal mining.The origin and history of the existing methods of field monitoring,calcula-tion,and simulation were introduced.It summarized and analyzed the main applications,flaws and solutions,and improve-ments of these methods.Based on this analysis,the future developing directions of subsidence data acquisition methods were prospected and suggested.The subsidence monitoring methods have evolved from conventional ground monitoring to combined methods involving ground-based,space-based,and air-based measurements.While the conventional methods are mature in technology and reliable in accuracy,emerging remote sensing technologies have obvious advantages in terms of reducing field workload and increasing data coverage.However,these remote sensing methods require further technological development to be more suitable for monitoring mining subsidence.The existing subsidence calculation methods have been applied to various geological and mining conditions,and many improvements have already been made.In the future,more attention should be paid to unifying the studies of calculation methods and mechanical principles.The simulation methods are quite dependent on the similarity of the model to the site conditions and are generally used as an auxiliary data source for subsidence studies.The cross-disciplinary studies between subsidence data acquisition methods and other technologies should be given serious consideration,as they can be expected to lead to breakthroughs in areas such as theories,devices,software,and other aspects.

Thermal kinetic analysis of a complex process from a solid-state reaction by deconvolution procedure from a new calculation method and related thermodynamic functions of Mn_(0.90)Co_(0.05)Mg_(0.05)HPO_4?3H_2O

Three individual peaks of thermal solid-state reaction processes of the synthesized Mn0.90Co0.05Mg0.05HPO4?3H2O were observed corresponding to dehydration I,dehydration II and polycondensation processes.An alternative method for the calculation of the extent of conversion was proposed from the peak area of the individual DTG peak after applying the best fitting deconvolution function(Frazer–Suzuki function).An iterative integral isoconversional equation was used to compute the values of the apparent activation energy Eαand they were found to be 65.87,78.16 and 119.32 kJ/mol for three peaks,respectively.Each individual peak was guaranteed to be a single-step kinetic system with its unique kinetic parameters.The reaction mechanism functions were selected by the comparison between experimental and model plots.The results show that the first,second and final individual peaks were two-dimensional diffusion of spherical symmetry(D2),three-dimensional diffusion of spherical symmetry(D3)and contracting cylinder(cylindrical symmetry,R2)mechanisms.Pre-exponential factor values of 3.91×106,1.35×107 and 2.15×107 s?1 were calculated from the Eαvalues and reaction mechanisms.The corresponded standard thermodynamic functions of the transition-state(activated)complexes were determined and found to agree well with the experimental data.

Interior Performances of an Impulse Thruster by Numerical Calculation

Impulse thruster is a kind of actuator used for trajectory correction or attitude control of some in-flight munitions and vehicles.A simple mathematical model was set up to model interior characteristics of an impulse thruster.With this model,effects of some key parameters on interior performances of the impulse thruster were studied.Results show that action time is affected significantly by nozzle throat diameter and volume of combustion chamber,while output impulse is sensitive to charge particle diameter and nozzle throat diameter.Through numerical calculation,the ranges of the optimized values for some key parameters were obtained.

The Volume Calculation Method of Rock Collapses and Loess Landslides Triggered by the 1556 AD Huaxian M81/2 Earthquake in Shaanxi Province, China

Accurate volume calculation of each individual landslide triggered by strong historical earthquakes can help understand the characteristics of the typical earthquake-induced landslides,thus providing significant information for the modification of the focal parameters of historical earthquakes.In this study,we select one rock fall and three loess landslides triggered by the 1556 AD Huaxian M8⅟􀄟earthquake,compute their volumes using the low-altitude high-precision Unmanned Aerial Vehicle(UAV)photogrammetry and landslide profile restoration methods.The results show that:①the whole influencing area of the Huangjiagou Rock Fall is approximately 3.03×105 m2 and the area of the collapsed rock accumulated at the slope foot is 3.33×104 m2,accounting for approximately 10%of the entire influencing range.However,the estimated volume of the collapsed rock is only 0.699×106 m3,indicating a rock fall with large influencing range but limited collapsed rock;②the geological form of thethree loess landslides are preserved intactly,with volumes of 0.283×108 m3,0.074×108 m3,and 0.377×108 m3.These important geological hazard relics reflect the strong vibrations and severe casualties in the meizoseismal area;③loess landslides are the key reason of the serious death toll in the hilly-gully loess area.Our new method can be used to estimate the influencing area and the actual volume of each individual landslide,and rationally evaluate the role of earthquake landslides in the disaster.In addition,quantitative research on secondary disasters triggered by strong historical earthquakes is beneficial for understanding the surface process and focal parameters of the earthquakes.

Negative Thermal Expansion of GaFe(CN)_6 and Effect of Na Insertion by First-Principles Calculations

We study the negative thermal expansion(NTE) properties and effect of Na insertion on the NTE of the framework material GaFe(CN)_6 by first-principles calculations based on density functional theory within the quasi-harmonic approximation. The calculated results show that the material exhibits NTE due to the low transverse vibrational modes of the CN groups. The modes demonstrate larger negative values of the mode Grüneisen parameters. Once Na is introduced in the framework of the material, it prefers to locate at the center of the quadrates of the framework material and binds to the four N anions nearby. As a consequence, the transverse vibrational mode of the CN group is clearly hindered and the NTE of the material is weakened. Our theoretical calculations have clarified the mechanisms of NTE and the effect of the guest Na on the NTE of the framework material.