Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.I...Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.展开更多
Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during c...Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during chlorination process were predicted.Then,the adsorption energy,charge density,electron density difference and density of state of the adsorption structures were calculated and analyzed.The stabilities of the adsorption structures and the charge distributions between atoms were studied.It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2(100)surface,and C was more favorable to the adsorption process.The results show that the adsorption process of Cl2 on TiO2(100)surface was physisorption,and the co-adsorption processes of C or CO with Cl2 on TiO2(100)surface were chemisorptions.展开更多
First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadi...First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.展开更多
The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties ...The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.展开更多
Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave met...Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice stability of this work is △GBCC-HCP>△GFCC-HCP>0, agreeing well with those of PAW method in the first-principles and CALPHAD method except for BCC-Fe. And the densities of state of HCP-Ru and Os have an obvious character of stable phase, agreeing completely with the results of the total energy calculations. Further analyses of atomic population show that the transition rate of electrons from s to p state for HCP, FCC and BCC crystals increases from Fe to Os, and a stronger cohesion, a higher cohesive energy or a more stable lattice between atoms of heavier metals are formed.展开更多
The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as...The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.展开更多
Structural stabilities, thermodynamics stabilities, elastic properties and electronic structures of Mgl7Al12, Al2Y and AlaBa phases were analyzed by first-principles calculations with Castep and Drool3 program based o...Structural stabilities, thermodynamics stabilities, elastic properties and electronic structures of Mgl7Al12, Al2Y and AlaBa phases were analyzed by first-principles calculations with Castep and Drool3 program based on the density functional theory. The calculated results of heat of formation indicate that AI2Y phase has the strongest alloying ability. The calculated thermodynamic properties show that the thermal stability of these compounds gradually increases in the order ofMgl7Al12, A12Y and Al4Ba phases. Y or Ba addition to the Mg-Al alloys could improve the heat resistance. The calculated bulk modulus B, shear modulus G, elastic modulus E and Poisson ratio v show that the adding Y or Ba to Mg-Al alloys could promote the brittleness and stiffness, and reduce tenacity and plasticity by forming Al4Ba and Al2Y phases. The calculated cohesive energy and density of state （DOS） show that Al2Y has the strongest structural stability, then AlaBa and finally Mg17Al12. The calculated electronic structures show that Al2Y has the strongest structure stability because of the strong ionic bonds and covalent bonds combined action.展开更多
Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermor...Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.展开更多
The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that o...The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.展开更多
This study investigated the physicochemical properties,enzyme activities,volatile flavor components,microbial communities,and sensory evaluation of high-temperature Daqu(HTD)during the maturation process,and a standar...This study investigated the physicochemical properties,enzyme activities,volatile flavor components,microbial communities,and sensory evaluation of high-temperature Daqu(HTD)during the maturation process,and a standard system was established for comprehensive quality evaluation of HTD.There were obvious changes in the physicochemical properties,enzyme activities,and volatile flavor components at different storage periods,which affected the sensory evaluation of HTD to a certain extent.The results of high-throughput sequencing revealed significant microbial diversity,and showed that the bacterial community changed significantly more than did the fungal community.During the storage process,the dominant bacterial genera were Kroppenstedtia and Thermoascus.The correlation between dominant microorganisms and quality indicators highlighted their role in HTD quality.Lactococcus,Candida,Pichia,Paecilomyces,and protease activity played a crucial role in the formation of isovaleraldehyde.Acidic protease activity had the greatest impact on the microbial community.Moisture promoted isobutyric acid generation.Furthermore,the comprehensive quality evaluation standard system was established by the entropy weight method combined with multi-factor fuzzy mathematics.Consequently,this study provides innovative insights for comprehensive quality evaluation of HTD during storage and establishes a groundwork for scientific and rational storage of HTD and quality control of sauce-flavor Baijiu.展开更多
Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise re...Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.展开更多
In this paper,a new technique is introduced to construct higher-order iterative methods for solving nonlinear systems.The order of convergence of some iterative methods can be improved by three at the cost of introduc...In this paper,a new technique is introduced to construct higher-order iterative methods for solving nonlinear systems.The order of convergence of some iterative methods can be improved by three at the cost of introducing only one additional evaluation of the function in each step.Furthermore,some new efficient methods with a higher-order of convergence are obtained by using only a single matrix inversion in each iteration.Analyses of convergence properties and computational efficiency of these new methods are made and testified by several numerical problems.By comparison,the new schemes are more efficient than the corresponding existing ones,particularly for large problem sizes.展开更多
To address the problems of low accuracy by the CONWEP model and poor efficiency by the Coupled Eulerian-Lagrangian(CEL)method in predicting close-range air blast loads of cylindrical charges,a neural network-based sim...To address the problems of low accuracy by the CONWEP model and poor efficiency by the Coupled Eulerian-Lagrangian(CEL)method in predicting close-range air blast loads of cylindrical charges,a neural network-based simulation(NNS)method with higher accuracy and better efficiency was proposed.The NNS method consisted of three main steps.First,the parameters of blast loads,including the peak pressures and impulses of cylindrical charges with different aspect ratios(L/D)at different stand-off distances and incident angles were obtained by two-dimensional numerical simulations.Subsequently,incident shape factors of cylindrical charges with arbitrary aspect ratios were predicted by a neural network.Finally,reflected shape factors were derived and implemented into the subroutine of the ABAQUS code to modify the CONWEP model,including modifications of impulse and overpressure.The reliability of the proposed NNS method was verified by related experimental results.Remarkable accuracy improvement was acquired by the proposed NNS method compared with the unmodified CONWEP model.Moreover,huge efficiency superiority was obtained by the proposed NNS method compared with the CEL method.The proposed NNS method showed good accuracy when the scaled distance was greater than 0.2 m/kg^(1/3).It should be noted that there is no need to generate a new dataset again since the blast loads satisfy the similarity law,and the proposed NNS method can be directly used to simulate the blast loads generated by different cylindrical charges.The proposed NNS method with high efficiency and accuracy can be used as an effective method to analyze the dynamic response of structures under blast loads,and it has significant application prospects in designing protective structures.展开更多
Red-green-blue(RGB)beam combiners are widely used in scenarios such as augmented reality/virtual reality(AR/VR),laser projection,biochemical detection,and other fields.Optical waveguide combiners have attracted extens...Red-green-blue(RGB)beam combiners are widely used in scenarios such as augmented reality/virtual reality(AR/VR),laser projection,biochemical detection,and other fields.Optical waveguide combiners have attracted extensive attention due to their advantages of small size,high multiplexing efficiency,convenient mass production,and low cost.An RGB beam combiner based on directional couplers is designed,with a core-cladding relative refractive index difference of 0.75%.The RGB beam combiner is optimized from the perspective of parameter optimization.Using the beam propagation method(BPM),the relationship between the performance of the RGB beam combiner and individual parameters is studied,achieving preliminary optimization of the device’s performance.The key parameters of the RGB beam combiner are optimized using the entropy weight-technique for order preference by similarity to an ideal solution TOPSIS method,establishing the optimal parameter scheme and further improving the device’s performance indicators.The results show that after optimization,the multiplexing efficiencies for red,green,and blue lights,as well as the average multiplexing efficiency,reached 99.17%,99.76%,96.63%and 98.52%,respectively.The size of the RGB beam combiner is 4.768 mm×0.062 mm.展开更多
To address the issues of peak overlap caused by complex matrices in agricultural product terahertz(THz)spectral signals and the dynamic,nonlinear interference induced by environmental and system noise,this study explo...To address the issues of peak overlap caused by complex matrices in agricultural product terahertz(THz)spectral signals and the dynamic,nonlinear interference induced by environmental and system noise,this study explores the feasibility of adaptive-signal-decomposition-based denoising methods to improve THz spectral quality.THz time-domain spectroscopy(THz-TDS)combined with an attenuated total reflection(ATR)accessory was used to collect THz absorbance spectra from 48 peanut samples.Taking the quantitative prediction model of peanut moisture content based on THz-ATR as an example,wavelet transform(WT),empirical mode decomposition(EMD),local mean decomposition(LMD),and its improved methods-segmented local mean decomposition(SLMD)and piecewise mirror extension local mean decomposition(PME-LMD)-were employed for spectral denoising.The applicability of different denoising methods was evaluated using a support vector regression(SVR)model.Experimental results show that the peanut moisture content prediction model constructed after PME-LMD denoising achieved the best performance,with a root mean square error(RMSE),coefficient of determination(R^(2)),and mean absolute percentage error(MAPE)of 0.010,0.912,and 0.040,respectively.Compared with traditional methods,PME-LMD significantly improved spectral quality and model prediction performance.The PME-LMD denoising strategy proposed in this study effectively suppresses non-uniform noise interference in THz spectral signals,providing an efficient and accurate preprocessing method for THz spectral analysis of agricultural products.This research provides theoretical support and technical guidance for the application of THz technology for detecting agricultural product quality.展开更多
The surrounding rock is prone to large-scale loosening and failure after the excavation of shallow large-span caverns because of the thin overlying strata and large cross-section span.The rational design of bolt suppo...The surrounding rock is prone to large-scale loosening and failure after the excavation of shallow large-span caverns because of the thin overlying strata and large cross-section span.The rational design of bolt support is very important to the safety control of surrounding rock as a common support means.The control mechanism and design method of bolt support for shallow-buried large-span caverns is carried out.The calculation method of bolt prestress and length based on arched failure and collapsed failure mode is established.The influence mechanism of different influencing factors on the bolt prestress and length is clarified.At the same time,the constant resistance energy-absorbing bolt with high strength and high toughness is developed,and the comparative test of mechanical properties is carried out.On this basis,the design method of high prestressed bolt support for shallow-buried large-span caverns is put forward,and the field test is carried out in Qingdao metro station in China.The monitoring results show that the maximum roof settlement is 6.8 mm after the new design method is adopted,and the effective control of the shallow-buried large-span caverns is realized.The research results can provide theoretical and technical support for the safety control of shallow-buried large-span caverns.展开更多
To study the influence of silicon(Si)on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20),NC/CL-20 composite explosives and Si/NC/CL-20 composite explosives were prepared by the electrostatic spraying ...To study the influence of silicon(Si)on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20),NC/CL-20 composite explosives and Si/NC/CL-20 composite explosives were prepared by the electrostatic spraying method.The morphology,structure and thermal decomposition properties of the samples were analyzed using scanning electron microscopy(SEM),X-ray energy spectroscopy(EDS),infrared spectroscopy(FT-IR),and simultaneous thermal analyzer(TG-DSC).Additionally,the combustion process of the samples was tested using a high-speed camera.The results show that the addition of nano-Si contributes to the formation of composite explosives with regular morphology and smaller particle size.The Si/NC/CL-20 composite explosive has better and more uniform sphericity,with an average particle size of 73.4 nm,compared to the NC/CL-20 composite explosive.The Si/NC/CL-20 composite explosive which produced by the electrostatic spraying method,achieves physically uniform distribution of the components including NC,CL-20,Si.The addition of Si promotes the thermal decomposition of CL-20.In comparison to the NC/CL-20 composite explosive,the activation energy of the Si/NC/CL-20 composite explosive decreases by 16.78 kJ/mol,and the self-accelerated decomposition temperature and the critical temperature of thermal explosion decreases by 3.12 K and 2.61 K,respectively.Furthermore,Si/NC/CL-20 composite explosive has shorter ignition delay time and faster combustion rate compared to the NC/CL-20 composite explosive,which shows that Si can improve the combustion performance of CL-20.展开更多
To enhance the computational efficiency of spatio-temporally discretized phase-field models,we present a high-speed solver specifically designed for the Poisson equations,a component frequently used in the numerical c...To enhance the computational efficiency of spatio-temporally discretized phase-field models,we present a high-speed solver specifically designed for the Poisson equations,a component frequently used in the numerical computation of such models.This efficient solver employs algorithms based on discrete cosine transformations(DCT)or discrete sine transformations(DST)and is not restricted by any spatio-temporal schemes.Our proposed methodology is appropriate for a variety of phase-field models and is especially efficient when combined with flow field systems.Meanwhile,this study has conducted an extensive numerical comparison and found that employing DCT and DST techniques not only yields results comparable to those obtained via the Multigrid(MG)method,a conventional approach used in the resolution of the Poisson equations,but also enhances computational efficiency by over 90%.展开更多
This paper examined how microstructure influences the homogenized thermal conductivity of cellular structures and revealed a surface-induced size-dependent effect.This effect is linked to the porous microstructural fe...This paper examined how microstructure influences the homogenized thermal conductivity of cellular structures and revealed a surface-induced size-dependent effect.This effect is linked to the porous microstructural features of cellular structures,which stems from the degree of porosity and the distri-bution of the pores.Unlike the phonon-driven surface effect at the nanoscale,the macro-scale surface mechanism in thermal cellular structures is found to be the microstructure-induced changes in the heat conduction path based on fully resolved 3D numerical simulations.The surface region is determined by the microstructure,characterized by the intrinsic length.With the coupling between extrinsic and intrinsic length scales under the surface mechanism,a surface-enriched multiscale method was devel-oped to accurately capture the complex size-dependent thermal conductivity.The principle of scale separation required by classical multiscale methods is not necessary to be satisfied by the proposed multiscale method.The significant potential of the surface-enriched multiscale method was demon-strated through simulations of the effective thermal conductivity of a thin-walled metamaterial struc-ture.The surface-enriched multiscale method offers higher accuracy compared with the classical multiscale method and superior efficiency over high-fidelity finite element methods.展开更多
In this paper,a linear optimization method(LOM)for the design of terahertz circuits is presented,aimed at enhancing the simulation efficacy and reducing the time of the circuit design workflow.This method enables the ...In this paper,a linear optimization method(LOM)for the design of terahertz circuits is presented,aimed at enhancing the simulation efficacy and reducing the time of the circuit design workflow.This method enables the rapid determination of optimal embedding impedance for diodes across a specific bandwidth to achieve maximum efficiency through harmonic balance simulations.By optimizing the linear matching circuit with the optimal embedding impedance,the method effectively segregates the simulation of the linear segments from the nonlinear segments in the frequency multiplier circuit,substantially improving the speed of simulations.The design of on-chip linear matching circuits adopts a modular circuit design strategy,incorporating fixed load resistors to simplify the matching challenge.Utilizing this approach,a 340 GHz frequency doubler was developed and measured.The results demonstrate that,across a bandwidth of 330 GHz to 342 GHz,the efficiency of the doubler remains above 10%,with an input power ranging from 98 mW to 141mW and an output power exceeding 13 mW.Notably,at an input power of 141 mW,a peak output power of 21.8 mW was achieved at 334 GHz,corresponding to an efficiency of 15.8%.展开更多
基金Project(61172047) supported by the National Natural Science Foundation of China
文摘Using the first-principles calculations based on density functional theory(DFT),the structure stability,electronic and some optical properties of C and N doped cubic ZrO2(c-ZrO2) in 24-atom systems were investigated.It is found from the formation energies calculations that N ions are easier to be doped into c-ZrO2 than C ions.The electronic structure results show that Zr8O15C and Zr8O15N systems are semiconductors with the band gap of 2.3 eV and 2.8 eV,respectively,which are lower than that of the pure ZrO2(3.349 eV).And optical properties results depict that anion doping,especially C adding,can enhance the static dielectric function,visible and ultraviolet light absorption and reflecting ability of c-ZrO2 crystal.
基金Projects(51674052,51974046)supported by the National Natural Science Foundation of ChinaProject(cstc2018jcyjAX0003)supported by the Chongqing Research Program of Basic Research and Frontier Technology,China。
文摘Based on the first-principles calculations of density functional theory,co-adsorption models of C or CO with Cl2 on rutile TiO2(100)surface were established.The adsorption structures and electronic properties during chlorination process were predicted.Then,the adsorption energy,charge density,electron density difference and density of state of the adsorption structures were calculated and analyzed.The stabilities of the adsorption structures and the charge distributions between atoms were studied.It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2(100)surface,and C was more favorable to the adsorption process.The results show that the adsorption process of Cl2 on TiO2(100)surface was physisorption,and the co-adsorption processes of C or CO with Cl2 on TiO2(100)surface were chemisorptions.
基金Project(20871101)supported by the National Natural Science Foundation of ChinaProject(09C945)supported by the Scientific Research Fund of Hunan Provincial Education Department,China
文摘First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.
基金Project(51401099)supported by the National Natural Science Foundation of ChinaProject(201501079)supported by the Doctor Startup Foundation of Liaoning Province,China
文摘The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.
基金Project(20070533118) supported by the Doctoral Discipline Foundation of Ministry of Education of ChinaProjects(50471058, 50271085) supported by the National Natural Science Foundation of ChinaProject supported by the Postdoctoral Foundation of Central South University, China
文摘Lattice constants, total energies and densities of states of transition metals Fe, Ru and Os with BCC, FCC and HCP structures were calculated by the GGA+PBE functional and the ultrasoft pseudo-potential plane wave method, and compared with those of the first-principles projector augmented wave (PAW) method, CALPHAD method and experimental data. The results show that the lattice stability of this work is △GBCC-HCP>△GFCC-HCP>0, agreeing well with those of PAW method in the first-principles and CALPHAD method except for BCC-Fe. And the densities of state of HCP-Ru and Os have an obvious character of stable phase, agreeing completely with the results of the total energy calculations. Further analyses of atomic population show that the transition rate of electrons from s to p state for HCP, FCC and BCC crystals increases from Fe to Os, and a stronger cohesion, a higher cohesive energy or a more stable lattice between atoms of heavier metals are formed.
基金Project(51021063)supported by Creative Research Group of National Natural Science Foundation of ChinaProject(2011CB610401)supported by National Basic Research Program of ChinaProject(2014M552150)supported by Postdoctoral Science Foundation of China
文摘The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.
基金Project(2011DFA50520) supported by the International Cooperation of Ministry of Science and Technology of ChinaProject(50975263) supported by the National Natural Science Foundation of ChinaProject(2010-78) supported by the Shanxi Provincial Foundation for Returned Scholars,China
文摘Structural stabilities, thermodynamics stabilities, elastic properties and electronic structures of Mgl7Al12, Al2Y and AlaBa phases were analyzed by first-principles calculations with Castep and Drool3 program based on the density functional theory. The calculated results of heat of formation indicate that AI2Y phase has the strongest alloying ability. The calculated thermodynamic properties show that the thermal stability of these compounds gradually increases in the order ofMgl7Al12, A12Y and Al4Ba phases. Y or Ba addition to the Mg-Al alloys could improve the heat resistance. The calculated bulk modulus B, shear modulus G, elastic modulus E and Poisson ratio v show that the adding Y or Ba to Mg-Al alloys could promote the brittleness and stiffness, and reduce tenacity and plasticity by forming Al4Ba and Al2Y phases. The calculated cohesive energy and density of state （DOS） show that Al2Y has the strongest structural stability, then AlaBa and finally Mg17Al12. The calculated electronic structures show that Al2Y has the strongest structure stability because of the strong ionic bonds and covalent bonds combined action.
基金Project(51071053)supported by the National Natural Science Foundation of ChinaProject(X071117)supported by the Scientific Research Foundation of Guangxi University,ChinaProject(KF0803)supported by the Open Project of Key Laboratory of Materials Design and Preparation Technology of Hunan Province,China
文摘Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.
基金Project(51574176)supported by the National Natural Science Foundation of ChinaProject(143020142-S)supported by the Program for the Top Young Academic Leaders of Higher Learning Institutions of Shanxi Province(TYAL),ChinaProject(201603D421028)supported by the Key Research and Development Program of Shanxi Province(International Cooperative Project),China
文摘The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.
文摘This study investigated the physicochemical properties,enzyme activities,volatile flavor components,microbial communities,and sensory evaluation of high-temperature Daqu(HTD)during the maturation process,and a standard system was established for comprehensive quality evaluation of HTD.There were obvious changes in the physicochemical properties,enzyme activities,and volatile flavor components at different storage periods,which affected the sensory evaluation of HTD to a certain extent.The results of high-throughput sequencing revealed significant microbial diversity,and showed that the bacterial community changed significantly more than did the fungal community.During the storage process,the dominant bacterial genera were Kroppenstedtia and Thermoascus.The correlation between dominant microorganisms and quality indicators highlighted their role in HTD quality.Lactococcus,Candida,Pichia,Paecilomyces,and protease activity played a crucial role in the formation of isovaleraldehyde.Acidic protease activity had the greatest impact on the microbial community.Moisture promoted isobutyric acid generation.Furthermore,the comprehensive quality evaluation standard system was established by the entropy weight method combined with multi-factor fuzzy mathematics.Consequently,this study provides innovative insights for comprehensive quality evaluation of HTD during storage and establishes a groundwork for scientific and rational storage of HTD and quality control of sauce-flavor Baijiu.
基金supported by the National Natural Science Foundation of China(Grant Nos.12302435 and 12221002)。
文摘Shock wave caused by a sudden release of high-energy,such as explosion and blast,usually affects a significant range of areas.The utilization of a uniform fine mesh to capture sharp shock wave and to obtain precise results is inefficient in terms of computational resource.This is particularly evident when large-scale fluid field simulations are conducted with significant differences in computational domain size.In this work,a variable-domain-size adaptive mesh enlargement(vAME)method is developed based on the proposed adaptive mesh enlargement(AME)method for modeling multi-explosives explosion problems.The vAME method reduces the division of numerous empty areas or unnecessary computational domains by adaptively suspending enlargement operation in one or two directions,rather than in all directions as in AME method.A series of numerical tests via AME and vAME with varying nonintegral enlargement ratios and different mesh numbers are simulated to verify the efficiency and order of accuracy.An estimate of speedup ratio is analyzed for further efficiency comparison.Several large-scale near-ground explosion experiments with single/multiple explosives are performed to analyze the shock wave superposition formed by the incident wave,reflected wave,and Mach wave.Additionally,the vAME method is employed to validate the accuracy,as well as to investigate the performance of the fluid field and shock wave propagation,considering explosive quantities ranging from 1 to 5 while maintaining a constant total mass.The results show a satisfactory correlation between the overpressure versus time curves for experiments and numerical simulations.The vAME method yields a competitive efficiency,increasing the computational speed to 3.0 and approximately 120,000 times in comparison to AME and the fully fine mesh method,respectively.It indicates that the vAME method reduces the computational cost with minimal impact on the results for such large-scale high-energy release problems with significant differences in computational domain size.
基金Supported by the National Natural Science Foundation of China(12061048)NSF of Jiangxi Province(20232BAB201026,20232BAB201018)。
文摘In this paper,a new technique is introduced to construct higher-order iterative methods for solving nonlinear systems.The order of convergence of some iterative methods can be improved by three at the cost of introducing only one additional evaluation of the function in each step.Furthermore,some new efficient methods with a higher-order of convergence are obtained by using only a single matrix inversion in each iteration.Analyses of convergence properties and computational efficiency of these new methods are made and testified by several numerical problems.By comparison,the new schemes are more efficient than the corresponding existing ones,particularly for large problem sizes.
基金financially supported by the National Natural Science Foundation of China(Grant Nos.52271317 and 52071149)the Fundamental Research Funds for the Central Universities(HUST:2019kfy XJJS007)。
文摘To address the problems of low accuracy by the CONWEP model and poor efficiency by the Coupled Eulerian-Lagrangian(CEL)method in predicting close-range air blast loads of cylindrical charges,a neural network-based simulation(NNS)method with higher accuracy and better efficiency was proposed.The NNS method consisted of three main steps.First,the parameters of blast loads,including the peak pressures and impulses of cylindrical charges with different aspect ratios(L/D)at different stand-off distances and incident angles were obtained by two-dimensional numerical simulations.Subsequently,incident shape factors of cylindrical charges with arbitrary aspect ratios were predicted by a neural network.Finally,reflected shape factors were derived and implemented into the subroutine of the ABAQUS code to modify the CONWEP model,including modifications of impulse and overpressure.The reliability of the proposed NNS method was verified by related experimental results.Remarkable accuracy improvement was acquired by the proposed NNS method compared with the unmodified CONWEP model.Moreover,huge efficiency superiority was obtained by the proposed NNS method compared with the CEL method.The proposed NNS method showed good accuracy when the scaled distance was greater than 0.2 m/kg^(1/3).It should be noted that there is no need to generate a new dataset again since the blast loads satisfy the similarity law,and the proposed NNS method can be directly used to simulate the blast loads generated by different cylindrical charges.The proposed NNS method with high efficiency and accuracy can be used as an effective method to analyze the dynamic response of structures under blast loads,and it has significant application prospects in designing protective structures.
基金Project(52175445)supported by the National Natural Science Foundation of ChinaProject(2022JJ30743)supported by the Natural Science Foundation of Hunan Province,China+1 种基金Project(2023GK2024)supported by the Key Research and Development Program of Hunan Province,ChinaProject(2023ZZTS0391)supported by the Fundamental Research Funds for the Central Universities of China。
文摘Red-green-blue(RGB)beam combiners are widely used in scenarios such as augmented reality/virtual reality(AR/VR),laser projection,biochemical detection,and other fields.Optical waveguide combiners have attracted extensive attention due to their advantages of small size,high multiplexing efficiency,convenient mass production,and low cost.An RGB beam combiner based on directional couplers is designed,with a core-cladding relative refractive index difference of 0.75%.The RGB beam combiner is optimized from the perspective of parameter optimization.Using the beam propagation method(BPM),the relationship between the performance of the RGB beam combiner and individual parameters is studied,achieving preliminary optimization of the device’s performance.The key parameters of the RGB beam combiner are optimized using the entropy weight-technique for order preference by similarity to an ideal solution TOPSIS method,establishing the optimal parameter scheme and further improving the device’s performance indicators.The results show that after optimization,the multiplexing efficiencies for red,green,and blue lights,as well as the average multiplexing efficiency,reached 99.17%,99.76%,96.63%and 98.52%,respectively.The size of the RGB beam combiner is 4.768 mm×0.062 mm.
基金Supported by the National Key R&D Program of China(2023YFD2101001)National Natural Science Foundation of China(32202144,61807001)。
文摘To address the issues of peak overlap caused by complex matrices in agricultural product terahertz(THz)spectral signals and the dynamic,nonlinear interference induced by environmental and system noise,this study explores the feasibility of adaptive-signal-decomposition-based denoising methods to improve THz spectral quality.THz time-domain spectroscopy(THz-TDS)combined with an attenuated total reflection(ATR)accessory was used to collect THz absorbance spectra from 48 peanut samples.Taking the quantitative prediction model of peanut moisture content based on THz-ATR as an example,wavelet transform(WT),empirical mode decomposition(EMD),local mean decomposition(LMD),and its improved methods-segmented local mean decomposition(SLMD)and piecewise mirror extension local mean decomposition(PME-LMD)-were employed for spectral denoising.The applicability of different denoising methods was evaluated using a support vector regression(SVR)model.Experimental results show that the peanut moisture content prediction model constructed after PME-LMD denoising achieved the best performance,with a root mean square error(RMSE),coefficient of determination(R^(2)),and mean absolute percentage error(MAPE)of 0.010,0.912,and 0.040,respectively.Compared with traditional methods,PME-LMD significantly improved spectral quality and model prediction performance.The PME-LMD denoising strategy proposed in this study effectively suppresses non-uniform noise interference in THz spectral signals,providing an efficient and accurate preprocessing method for THz spectral analysis of agricultural products.This research provides theoretical support and technical guidance for the application of THz technology for detecting agricultural product quality.
基金Project(2023YFC3805700) supported by the National Key Research and Development Program of ChinaProjects(42477166,42277174) supported by the National Natural Science Foundation of China+2 种基金Project(2024JCCXSB01) supported by the Fundamental Research Funds for the Central Universities,ChinaProject(KFJJ24-01M) supported by the State Key Laboratory of Explosion Science and Safety Protection,Beijing Institute of Technology,ChinaProject(HLCX-2024-04) supported by the Open Foundation of Collaborative Innovation Center of Green Development and Ecological Restoration of Mineral Resources,China。
文摘The surrounding rock is prone to large-scale loosening and failure after the excavation of shallow large-span caverns because of the thin overlying strata and large cross-section span.The rational design of bolt support is very important to the safety control of surrounding rock as a common support means.The control mechanism and design method of bolt support for shallow-buried large-span caverns is carried out.The calculation method of bolt prestress and length based on arched failure and collapsed failure mode is established.The influence mechanism of different influencing factors on the bolt prestress and length is clarified.At the same time,the constant resistance energy-absorbing bolt with high strength and high toughness is developed,and the comparative test of mechanical properties is carried out.On this basis,the design method of high prestressed bolt support for shallow-buried large-span caverns is put forward,and the field test is carried out in Qingdao metro station in China.The monitoring results show that the maximum roof settlement is 6.8 mm after the new design method is adopted,and the effective control of the shallow-buried large-span caverns is realized.The research results can provide theoretical and technical support for the safety control of shallow-buried large-span caverns.
基金National Natural Science Foundation of China(No.22275150)。
文摘To study the influence of silicon(Si)on 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane(CL-20),NC/CL-20 composite explosives and Si/NC/CL-20 composite explosives were prepared by the electrostatic spraying method.The morphology,structure and thermal decomposition properties of the samples were analyzed using scanning electron microscopy(SEM),X-ray energy spectroscopy(EDS),infrared spectroscopy(FT-IR),and simultaneous thermal analyzer(TG-DSC).Additionally,the combustion process of the samples was tested using a high-speed camera.The results show that the addition of nano-Si contributes to the formation of composite explosives with regular morphology and smaller particle size.The Si/NC/CL-20 composite explosive has better and more uniform sphericity,with an average particle size of 73.4 nm,compared to the NC/CL-20 composite explosive.The Si/NC/CL-20 composite explosive which produced by the electrostatic spraying method,achieves physically uniform distribution of the components including NC,CL-20,Si.The addition of Si promotes the thermal decomposition of CL-20.In comparison to the NC/CL-20 composite explosive,the activation energy of the Si/NC/CL-20 composite explosive decreases by 16.78 kJ/mol,and the self-accelerated decomposition temperature and the critical temperature of thermal explosion decreases by 3.12 K and 2.61 K,respectively.Furthermore,Si/NC/CL-20 composite explosive has shorter ignition delay time and faster combustion rate compared to the NC/CL-20 composite explosive,which shows that Si can improve the combustion performance of CL-20.
基金Supported by Shanxi Province Natural Science Research(202203021212249)Special/Youth Foundation of Taiyuan University of Technology(2022QN101)+3 种基金National Natural Science Foundation of China(12301556)Research Project Supported by Shanxi Scholarship Council of China(2021-029)International Cooperation Base and Platform Project of Shanxi Province(202104041101019)Basic Research Plan of Shanxi Province(202203021211129)。
文摘To enhance the computational efficiency of spatio-temporally discretized phase-field models,we present a high-speed solver specifically designed for the Poisson equations,a component frequently used in the numerical computation of such models.This efficient solver employs algorithms based on discrete cosine transformations(DCT)or discrete sine transformations(DST)and is not restricted by any spatio-temporal schemes.Our proposed methodology is appropriate for a variety of phase-field models and is especially efficient when combined with flow field systems.Meanwhile,this study has conducted an extensive numerical comparison and found that employing DCT and DST techniques not only yields results comparable to those obtained via the Multigrid(MG)method,a conventional approach used in the resolution of the Poisson equations,but also enhances computational efficiency by over 90%.
基金supported by the National Key Research and Development Program of China(Grant No.2021YFB1714600)the National Natural Science Foundation of China(Grant No.52175095)the Young Top-Notch Talent Cultivation Program of Hubei Province of China.
文摘This paper examined how microstructure influences the homogenized thermal conductivity of cellular structures and revealed a surface-induced size-dependent effect.This effect is linked to the porous microstructural features of cellular structures,which stems from the degree of porosity and the distri-bution of the pores.Unlike the phonon-driven surface effect at the nanoscale,the macro-scale surface mechanism in thermal cellular structures is found to be the microstructure-induced changes in the heat conduction path based on fully resolved 3D numerical simulations.The surface region is determined by the microstructure,characterized by the intrinsic length.With the coupling between extrinsic and intrinsic length scales under the surface mechanism,a surface-enriched multiscale method was devel-oped to accurately capture the complex size-dependent thermal conductivity.The principle of scale separation required by classical multiscale methods is not necessary to be satisfied by the proposed multiscale method.The significant potential of the surface-enriched multiscale method was demon-strated through simulations of the effective thermal conductivity of a thin-walled metamaterial struc-ture.The surface-enriched multiscale method offers higher accuracy compared with the classical multiscale method and superior efficiency over high-fidelity finite element methods.
基金Supported by the Beijing Municipal Science&Technology Commission(Z211100004421012),the Key Reaserch and Development Pro⁃gram of China(2022YFF0605902)。
文摘In this paper,a linear optimization method(LOM)for the design of terahertz circuits is presented,aimed at enhancing the simulation efficacy and reducing the time of the circuit design workflow.This method enables the rapid determination of optimal embedding impedance for diodes across a specific bandwidth to achieve maximum efficiency through harmonic balance simulations.By optimizing the linear matching circuit with the optimal embedding impedance,the method effectively segregates the simulation of the linear segments from the nonlinear segments in the frequency multiplier circuit,substantially improving the speed of simulations.The design of on-chip linear matching circuits adopts a modular circuit design strategy,incorporating fixed load resistors to simplify the matching challenge.Utilizing this approach,a 340 GHz frequency doubler was developed and measured.The results demonstrate that,across a bandwidth of 330 GHz to 342 GHz,the efficiency of the doubler remains above 10%,with an input power ranging from 98 mW to 141mW and an output power exceeding 13 mW.Notably,at an input power of 141 mW,a peak output power of 21.8 mW was achieved at 334 GHz,corresponding to an efficiency of 15.8%.
