Transformation of long-period stacking ordered structures in Mg-Gd-Y-Zn alloys upon synergistic characterization of first-principles calculation and experiment and its effects on mechanical properties

Based on experiments and first-principles calculations,the microstructures and mechanical properties of as-cast and solution treated Mg-10Gd-4Y-xZn-0.6Zr(x=0,1,2,wt.%)alloys are investigated.The transformation process of long-period stacking ordered(LPSO)structure during solidification and heat treatment and its effect on the mechanical properties of experimental alloys are discussed.Results reveal that the stacking faults and 18R LPSO phases appear in the as-cast Mg-10Gd-4Y-1Zn-0.6Zr and Mg-10Gd-4Y-2Zn-0.6Zr alloys,respectively.After solution treatment,the stacking faults and 18R LPSO phase transform into 14H LPSO phase.The Enthalpies of formation and reaction energy of 14H and 18R LPSO are calculated based on first-principles.Results show that the alloying ability of 18R is stronger than that of 14H.The reaction energies show that the 14H LPSO phase is more stable than the 18R LPSO.The elastic properties of the 14H and 18R LPSO phases are also evaluated by first-principles calculations,and the results are in good agreement with the experimental results.The precipitation of LPSO phase improves the tensile strength,yield strength and elongation of the alloy.After solution treatment,the Mg-10Gd-4Y-2Zn-0.6Zr alloy has the best mechanical properties,and its ultimate tensile strength and yield strength are 278.7 MPa and 196.4 MPa,respectively.The elongation of Mg-10Gd-4Y-2Zn-0.6Zr reaches 15.1,which is higher than that of Mg-10Gd-4Y0.6Zr alloy.The improving mechanism of elastic modulus by the LPSO phases and the influence on the alloy mechanical properties are also analyzed.

Organic Compounds Possessing the Plastic Crystalline Phase: Calculation of Their Fusion Enthalpies

For the first time, for different organic and inorganic compounds possessing the plastic crystalline phase, a new semiempirical equation describing dependence of their fusion enthalpies on such physico-chemical quantities as normal melting temperature, surface tension, molar volume and critical molar volume is received on the base of the principle of corresponding states and the energy equipartition theorem. Moreover, the proposed equation allows one to take into account the particularities of one-particle molecular rotation in the plastic crystalline phase.

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting

Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.

Syntheses,crystal structures,and quantum chemistry calculation of two Ni(Ⅱ)coordination polymers

Two new coordination polymers,[Ni(Hpdc)(bib)(H_(2)O)]_(n)(1)and{[Ni(bib)_(3)](ClO_(4))_(2)}_(n)(2),were prepared by mixing Ni^(2+),3,5⁃pyrazoledicarboxylic acid(H3pdc)/p⁃nitrobenzoic acid and 1,4⁃bis(imidazol⁃1⁃ylmethyl)butane(bib)by a hydrothermal method,respectively.X⁃ray crystallography reveals a 2D network constructed by six⁃coordinated Ni(Ⅱ)centers,bib,and Hpdc2-ligands in complex 1,while a 2D network is built by Ni(Ⅱ)and bib ligands in 2.Furthermore,the quantum⁃chemical calculations have been performed on‘molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method in Gaussian 16 and the VASP program.CCDC:2343794,1;2343798,2.

Partitioning Calculation Method of Short-Circuit Current for High Proportion DG Access to Distribution Network

Aiming at the problemthat the traditional short-circuit current calculationmethod is not applicable to Distributed Generation(DG)accessing the distribution network,the paper proposes a short-circuit current partitioning calculation method considering the degree of voltage drop at the grid-connected point of DG.Firstly,the output characteristics of DG in the process of low voltage ride through are analyzed,and the equivalent output model of DG in the fault state is obtained.Secondly,by studying the network voltage distribution law after fault in distribution networks under different DG penetration rates,the degree of voltage drop at the grid-connected point of DG is used as a partition index to partition the distribution network.Then,iterative computation is performed within each partition,and data are transferred between partitions through split nodes to realize the fast partition calculation of short-circuit current for high proportion DG access to distribution network,which solves the problems of long iteration time and large calculation error of traditional short-circuit current.Finally,a 62-node real distribution network model containing a high proportion of DG access is constructed onMATLAB/Simulink,and the simulation verifies the effectiveness of the short-circuit current partitioning calculation method proposed in the paper,and its calculation speed is improved by 48.35%compared with the global iteration method.

Temperature field calculation of rail flash welding

The forging stage of rail flash welding has a decisive influence on joint strength,and the study of the temperature distribution in the process has an important role in further improving joint strength.In this paper,three calculation methods for the temperature field are given.First,the finite element model of the temperature field before forging rail flash welding is established by using the transient heat module of Ansys software and verified by infrared temperature measurement.Second,the temperature distribution of different parts of the rail before flash welding is obtained by using infrared thermal imaging equipment.Third,Matlab software is used to calculate the temperature of the non-measured part.Finally,the temperature distribution function along the rail axis is fitted through the temperature measurement data.The temperature distribution before the top forging of the rail flash welding can be used to analyze the joint and heat-affected zone organization and properties effectively and to guide the parameter setting and industrial production.

Effect of Types and Orders of Electromagnetic Field Finite Element Meshes on Power Communication Harmonic Parameters Calculation Results of Tubular Hydrogenerators

In generator design field,waveform total harmonic distortion(THD)and telephone harmonic factor(THF)are parameters commonly used to measure the impact of generator no-load voltage harmonics on the power communication quality.Tubular hydrogenerators are considered the optimal generator for exploiting low-head,high-flow hydro resources,and they have seen increasingly widespread application in China's power systems recent years.However,owing to the compact and constrained internal space of such generators,their internal magnetic-field harmonics are pronounced.Therefore,accurate calculation of their THD and THF is crucial during the analysis and design stages to ensure the quality of power communication.Especially in the electromagnetic field finite element modeling analysis of such generators,the type and order of the finite element meshes may have a significant impact on the THD and THF calculation results,which warrants in-depth research.To address this,this study takes a real 34 MW large tubular hydrogenerator as an example,and establishes its electromagnetic field finite element model under no-load conditions.Two types of meshes,five mesh densities,and two mesh orders are analyzed to reveal the effect of electromagnetic field finite element mesh types and orders on the calculation results of THD and THF for such generators.

First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe_(2)

The electronic and topological properties of FeGe2 with a tetragonal crystal structure were investigated via first-principles calculations.The results demonstrate that FeGe2 in this structure exhibits anti-ferromagnetism,with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone,forming a nodal ring where the nodes intersect in momentum space.Additionally,it possesses nontrivial topological surface states.Upon inclusion of SOC(spin-orbit coupling),there are no significant changes observed in the band structure,nodal features,or surface states,indicating the persistence of its topological nodal-line characteristics.

Financial Calculation Problems and Countermeasure Analysis of Large-Scale Engineering Construction Projects

The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.

Thermodynamic calculation of high zinc-containing Al-Zn-Mg-Cu alloy

Phase fraction and solidification path of high Zn-containing Al-Zn-Mg-Cu series aluminum alloy were calculated by calculation of phase diagram （CALPHAD） method. Microstructure and phases of Al-9.2Zn-1.7Mg-2.3Cu alloy were studied by X-ray diffraction （XRD）, differential scanning calorimetry （DSC） and scanning electron microscopy （SEM）. The calculation results show that η（MgZn2） phase is influenced by Zn and Mg. Mass fractions of η（MgZn2） in Al-xZn-1.7Mg-2.3Cu are 10.0%, 9.8% and 9.2% for x=9.6, 9.4, 8.8 （mass fraction, %）, respectively. The intervals of Mg composition were achieved for θ（Al2Cu）＋η（MgZn2）, S（Al2CuMg）＋η（MgZn2） and θ（Al2Cu）＋S（Al2CuMg）＋η（MgZn2） phase regions. Al3Zr, α（Al）, Al13Fe4, η（MgZn2）, α-AlFeSi, Al7Cu2Fe, θ（Al2Cu）, Al5Cu2MgsSi6 precipitate in sequence by no-equilibrium calculation. The SEM and XRD analyses reveal that α（Al）, η（MgZn2）, Mg（Al,Cu,Zn）2, θ（Al2Cu） and Al7Cu2Fe phases are discovered in Al-9.2Zn-1.7Mg-2.3Cu alloy. The thermodynamic calculation can be used to predict the major phases present in experiment.

First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAI system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe2Ti, AlCrFe2, Co2Ti, AlMn2V and Mn2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, FezTi, AlCrFe2, Co2Ti and AlMn2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.

Linear numerical calculation method for obtaining critical point,pore fluid,and framework parameters of gas-bearing media

Up to now, the primary method for studying critical porosity and porous media are experimental measurements and data analysis. There are few references on how to numerically calculate porosity at the critical point, pore fluid-related parameters, or framework-related parameters. So in this article, we provide a method for calculating these elastic parameters and use this method to analyze gas-bearing samples. We first derive three linear equations for numerical calculations. They are the equation of density p versus porosity Ф, density times the square of compressional wave velocity p Vp^2 versus porosity, and density times the square of shear wave velocity pVs^2 versus porosity. Here porosity is viewed as an independent variable and the other parameters are dependent variables. We elaborate on the calculation steps and provide some notes. Then we use our method to analyze gas-bearing sandstone samples. In the calculations, density and P- and S-velocities are input data and we calculate eleven relative parameters for porous fluid, framework, and critical point. In the end, by comparing our results with experiment measurements, we prove the viability of the method.

Calculation mode of side friction for large open caisson

To overcome the problems in design methodologies and construction control measures for the large open caisson, systematic research was conducted on the side friction calculation mode of the large open caisson. Based on the field monitoring data of lateral soil pressure on the side wall of the open caisson for the southern anchorage of the Maanshan Yangtze River Highway Bridge, the statistical result of the side friction under different buried depths of the cutting edge of the open caisson was back-analyzed; and the side friction distribution of the large open caisson was underlined. The analysis results indicate that when the buried depth of the cutting edge is smaller than a certain depth H0, the side friction linearly increases with the increase in the buffed depth. However, as the buffed depth of the cutting edge is larger than H0, the side friction shows a distribution with small at both ends and large in the middle. The top of the distribution can be regarded as a linear curve, while the bottom as a hyperbolic curve. As the buffed depth of cutting edge increases continuously, the peak value of the side friction linearly increases and the location of the peak value gradually moves down. Based on the aforementioned conclusions, a revised calculation mode of the large open caisson is presented. Then, the calculated results are compared with the field monitoring data, which verifies the feasibility of the proposed revised calculation mode.

A first-principle calculation of structural,mechanical and electronic properties of titanium borides

The first-principle calculations are performed to investigate the structural,mechanical and electronic properties of titanium borides （Ti2B,TiB and TiB2）.Those calculated lattice parameters are in good agreement with the experimental data and previous theoretical values.All these borides are found to be mechanically stable at ambient pressure.Compared with parent metal Ti （120 GPa）,the larger bulk modulus of these borides increase successively with the increase of the boron content in three borides,which may be due to direction bonding introduced by the boron atoms in the lattice and the strong covalent Ti-B bonds.Additionally,TiB can be regarded as a candidate of incompressible and hard material besides TiB2.Furthermore,the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli.Electronic density of states and atomic Mulliken charges analysis show that chemical bonding in these titanium borides is a complex mixture of covalent,ionic,and metallic characters.

AN ALGORITHM OF DISTANCE CALCULATION BETWEEN A BOUNDING SPHERE AND A BOUNDING CSG PRIMITIVE

A simple method for calculating distance between a solid sphere and a constructive solid geometry (CSG) so lid primitive (including block, cone, cylinder, sphere, wedge and torus) is derived to support the collision detection algorithm. By decomposing the whole space into relative positions and geometric features of the sphere and the primitive considered, closed form distance formula are got. These calculations are very useful in the real time collision detection in which primitives are used as bounding volumes of complex objects.

Design calculation of porous ceramics tube type dew point indirect evaporative cooler

To improve the wall surface hydrophilicity of a tube type indirect evaporative cooler,a new method adopting porous ceramics is proposed.This method realizes the combination of porous ceramics and the evaporative cooling technique.The design calculation of the porous ceramics tube type dew point indirect evaporative cooler are carried out from such aspects as the volumes and status parameters of the primary and secondary air,the cooler structure,the heat transfer of the solid porous ceramic tubes and the resistance of the cooler.The calculation results show that the design is reasonable.Finally,based on the design calculation,the porous ceramics tube type dew point indirect evaporative cooler is successfully manufactured.

Discussion on Calculation Method of Poverty Incidence in the Exit Evaluation of Poverty-Stricken Counties and Villages

Poverty incidence is the key index that needs to be measured in the poverty exit examination and evaluation of 832 poverty-stricken counties and 128 000 poverty-stricken villages. In this paper, based on the statement of general concept and conventional calculation method of the poverty incidence, the calculation method of poverty incidence in the exit evaluation of poverty-stricken counties （also including poverty-stricken township and poverty-stricken villages） was investigated through the view of the third-party evaluation. In addition to considering the previous ＂number of planned poverty remaining population＂, the method also needed to give consideration to the exiting mistaken population, evaluation missing population. Based on the case in Yuanyang County, Honghe Hani and Yi Autonomous Prefecture, Yunnan Province, the poverty incidences of 10 exit planning villages by the end of 2017 in Yuanyang County were investigated and estimated, and suggestions were proposed to promote the precise poverty alleviation and poverty relief of the county.

Theoretical Calculation of Nitrogen Q-Branch CARS Spectra

The coherent anti Stokes Raman spectrum (CARS) technology, as a new temperature measurement method, is paid more and more attention to recently. The theoretical CARS spectra of nitrogen Q branch are calculated, the spectra at different temperatures are obtained and the effect on the CARS spectra of Raman line width is also discussed. The results show that CARS spectra are sensitive to temperature and spectrum solution is good when the Raman line width is narrow enough. The accuracy of detonation temperature measurement with this technology will reach high level.

Leaf Area Calculation Model of E.urophylla and E.grandis×E.urophylla

[Objective] The aim was to build an optimal leaf area measurement model of E. urophylla and E. grandis×E.urophylla. [Method] The correlation between leaf area and leaf＇s eigenvalue of E. urophylla and E. grandis×E.urophylla were studied. [Result] There was certain difference in leaf characteristics values between the 2 species. The leaf areas of E. urophylla and E. grandis×E.urophylla both had significant correlation with leaf length,leaf width,leaf perimeter,leaf length × leaf width,the ratio of leaf length to leaf width,shape factor,etc.,so the factors could be constructed into a regression model with leaf area. Among them,the best 2 models for leaf area calculation which were built by leaf length × leaf width of E. urophylla and E. grandis×E.urophylla both had relatively high accuracy and practical applications. [Conclusion] The research provides a simple and effective leaf area measurement method for studies on the 2 tree species.