Correlation of work function and stacking fault energy through Kelvin probe force microscopy and nanohardness in diluteα-magnesium

Electronic interactions of the Group 2A elements with magnesium have been studied through the dilute solid solutions in binary Mg-Ca,Mg-Sr and Mg-Ba systems.This investigation incorporated the difference in the‘Work Function'(ΔWF)measured via Kelvin Probe Force Microscopy(KPFM),as a property directly affected by interatomic bond types,i.e.the electronic structure,nanoindentation measurements,and Stacking Fault Energy values reported in the literature.It was shown that the nano-hardness of the solid-solutionα-Mg phase changed in the order of Mg-Ca>Mg-Sr>Mg-Ba.Thus,it was shown,by also considering the nano-hardness levels,that SFE of a solid-solution is closely correlated with its‘Work Function'level.Nano-hardness measurements on the eutectics andΔWF difference between eutectic phases enabled an assessment of the relative bond strength and the pertinent electronic structures of the eutectics in the three alloys.Correlation withΔWF and at least qualitative verification of those computed SFE values with some experimental measurement techniques were considered important as those computational methods are based on zero Kelvin degree,relatively simple atomic models and a number of assumptions.As asserted by this investigation,if the results of measurement techniques can be qualitatively correlated with those of the computational methods,it can be possible to evaluate the electronic structures in alloys,starting from binary systems,going to ternary and then multi-elemental systems.Our investigation has shown that such a qualitative correlation is possible.After all,the SFE values are not treated as absolute values but rather become essential in comparative investigations when assessing the influences of alloying elements at a fundamental level,that is,free electron density distributions.Our study indicated that the principles of‘electronic metallurgy'in developing multi-elemental alloy systems can be followed via practical experimental methods,i.e.ΔWF measurements using KPFM and nanoindentation.

Effect of parallel resonance on the electron energy distribution function in a 60 MHz capacitively coupled plasma

In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit is applied to improve the power transfer efficiency at high RF power,and the effect of the parallel resonance on the electron energy distribution function(EEDF)is investigated in a 60 MHz CCP.The CCP consists of a power feed line,the electrodes,and plasma.The reactance of the CCP is positive at 60 MHz and acts like an inductive load.A vacuum variable capacitor(VVC)is connected in parallel with the inductive load,and then the parallel resonance between the VVC and the inductive load can be achieved.As the capacitance of the VVC approaches the parallel resonance condition,the equivalent resistance of the parallel circuit is considerably larger than that without the VVC,and the current flowing through the matching network is greatly reduced.Therefore,the power transfer efficiency of the discharge is improved from 76%,70%,and 68%to 81%,77%,and 76%at RF powers of 100 W,150 W,and 200 W,respectively.At parallel resonance conditions,the electron heating in bulk plasma is enhanced,which cannot be achieved without the VVC even at the higher RF powers.This enhancement of electron heating results in the evolution of the shape of the EEDF from a biMaxwellian distribution to a distribution with the smaller temperature difference between high-energy electrons and low-energy electrons.Due to the parallel resonance effect,the electron density increases by approximately 4%,18%,and 21%at RF powers of 100 W,150 W,and 200 W,respectively.

Facile wet-chemical fabrication of bi-functional coordination polymer nanosheets for high-performance energy storage and anti-corrosion engineering

Organic materials are of great interest in various applications owing to their intrinsic designability,molecular controllability,ease of synthesis,and ecological sustainability.In this work,a facile and mild wet-chemical strategy was carried out to construct a conjugated Ni-BTA coordination polymer via the π-d hybridization with 1,2,4,5-benzenetetramine(BTA)as π-conjugated ligands and Ni^(2+)as metallic centers,which exhibits a unique two-dimensional nanosheet-like structure with available active sites,sufficient electrochemical activity,and multi-electron redox capability.On the one hand,the as-prepared Ni-BTA coordination polymer as electrode material exhibits a rapid,reversible,and efficient energy storage behavior with a large reversible capacity of 198 mA·h·g^(-1)at 1 A·g^(-1) and a high-rate capability of 150 mA·h·g^(-1) at 20 A·g^(-1) in alkali-ion aqueous electrolyte,which are further demonstrated by the in-situ Raman investigation.On the other hand,the Ni-BTA coordination polymer as anti-corrosion additive was introduced into the epoxy resin to achieve a Ni-BTA epoxy coating,which shows a long-term anticorrosion performance with a low corrosion rate of 4.62×10_(-6) mm·a^(-1) and a high corrosion inhibition efficiency of 99.86%,suggesting its great engineering potential as the bi-functional organic material for high-performance energy storage and corrosion protection.

Revealing the correlation between adsorption energy and activation energy to predict the catalytic activity of metal oxides for HMX using DFT

Traditional selection of combustion catalysis is time-consuming and labor-intensive.Theoretical calculation is expected to resolve this problem.The adsorption energy of HMX and O atoms on 13 metal oxides was calculated using DMol3,since HMX and O are key substances in decomposition process.And the relationship between the adsorption energy of HMX,O on metal oxides(TiO_(2),Al_(2)O_(3),PbO,CuO,Fe_(2)O_(3),Co_(3)O_(4),Bi_(2)O_(3),NiO)and experimental T30 values(time required for the decomposition depth of HMX to reach 30%)was depicted as volcano plot.Thus,the T30 values of other metal oxides was predicted based on their adsorption energy on volcano plot and validated by previous experimental data.Further,the adsorption energy of HMX on ZrO_(2)and MnO_(2)was predicted based on the linear relationship between surface energy and adsorption energy,and T30 values were estimated based on volcano plot.The apparent activation energy data of HMX/MgO,HMX/SnO_(2),HMX/ZrO_(2),and HMX/MnO_(2)obtained from DSC experiments are basically consistent with our predicted T30 values,indicating that it is feasible to predict the catalytic activity based on the adsorption calculation,and it is expected that these simple structural properties can predict adsorption energy to reduce the large quantities of computation and experiment cost.

New quantification of symmetry energy from neutron skin thicknesses of^(48)Ca and^(208)Pb

Precise knowledge of the nuclear symmetry energy can be tentatively calibrated using multimessenger constraints.The neutron skin thickness of a heavy nucleus is one of the most sensitive indicators for probing the isovector components of effective interactions in asymmetric nuclear matter.Recent studies have suggested that the experimental data from the CREX and PREX2 collaborations are not mutually compatible with existing nuclear models.In this study,we review the quantification of the slope parameter of the symmetry energy L from the neutron skin thicknesses of^(48)Ca and^(208)Pb.Skyrme energy density functionals classified by various isoscalar incompressibility coefficients K were employed to evaluate the bulk properties of finite nuclei.The calculated results suggest that the slope parameter L deduced from^(208)Pb is sensitive to the compression modulus of symmetric nuclear matter,but not that from^(48)Ca.The effective parameter sets classified by K=220 MeV can provide an almost overlapping range of L from^(48)Ca and^(208)Pb.

Rational design of natural leather-based water evaporator for electricity generation and functional applications

In recent years,water evaporation-induced electricity has attracted a great deal of attention as an emerging green and renewable energy harvesting technology.Although abundant materials have been developed to fabricate hydrovoltaic devices,the limitations of high costs,inconvenient storage and transport,low environmental benefits,and unadaptable shape have restricted their wide applications.Here,an electricity generator driven by water evaporation has been engineered based on natural biomass leather with inherent properties of good moisture permeability,excellent wettability,physicochemical stability,flexibility,and biocompatibility.Including numerous nano/microchannels together with rich oxygen-bearing functional groups,the natural leather-based water evaporator,Leather_(Emblic-NPs-SA/CB),could continuously produce electricity even staying outside,achieving a maximum output voltage of∼3 V with six-series connection.Furthermore,the leather-based water evaporator has enormous potential for use as a flexible self-powered electronic floor and seawater demineralizer due to its sensitive pressure sensing ability as well as its excellent photothermal conversion efficiency(96.3%)and thus fast water evaporation rate(2.65 kg m^(−2)h^(−1)).This work offers a new and functional material for the construction of hydrovoltaic devices to harvest the sustained green energy from water evaporation in arbitrary ambient environments,which shows great promise in their widespread applications.

Abnormal transition of the electron energy distribution with excitation of the second harmonic in low-pressure radio-frequency capacitively coupled plasmas

The self-excited second harmonic in radio-frequency capacitively coupled plasma was significantly enhanced by adjusting the external variable capacitor.At a lower pressure of 3 Pa,the excitation of the second harmonic caused an abnormal transition of the electron energy probability function,resulting in abrupt changes in the electron density and temperature.Such changes in the electron energy probability function as well as the electron density and temperature were not observed at the higher pressure of 16 Pa under similar harmonic changes.The phenomena are related to the influence of the second harmonic on stochastic heating,which is determined by both amplitude and the relative phase of the harmonics.The results suggest that the self-excited high-order harmonics must be considered in practical applications of lowpressure radio-frequency capacitively coupled plasmas.

Sensitivity impacts owing to the variations in the type of zero-range pairing forces on the fission properties using the density functional theory

Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.

Moments of inertia of triaxial nuclei in covariant density functional theory

The covariant density functional theory(CDFT)and five-dimensional collective Hamiltonian(5DCH)are used to analyze the experimental deformation parameters and moments of inertia(MoIs)of 12 triaxial nuclei as extracted by Allmond and Wood[J.M.Allmond and J.L.Wood,Phys.Lett.B 767,226(2017)].We find that the CDFT MoIs are generally smaller than the experimental values but exhibit qualitative consistency with the irrotational flow and experimental data for the relative MoIs,indicating that the intermediate axis exhibites the largest MoI.Additionally,it is found that the pairing interaction collapse could result in nuclei behaving as a rigid-body flow,as exhibited in the^(186-192)Os case.Furthermore,by incorporating enhanced CDFT MoIs(factor of f≈1.55)into the 5DCH,the experimental low-lying energy spectra and deformation parameters are reproduced successfully.Compared with both CDFT and the triaxial rotor model,the 5DCH demonstrates superior agreement with the experimental deformation parameters and low-lying energy spectra,respectively,emphasizing the importance of considering shape fluctuations.

Analysis of the Energy and Environmental Sustainability of a Built Space System: The Case of Patte d’Oie University Campus in Ouagadougou

The aim of this study was to carry out a dynamic simulation of the energy and environmental performance of a built space system, with a view to assessing its energy and environmental class. The use of a simulation and modeling tool, supported by various methodological references, formed the basis of our approach. Adopting a systemic perspective, we described the structural and functional aspects of the systems making up built spaces, as well as the associated energy flows. Our approach was also based on a typology, taking into account typical days, structural and functional configurations at different scales and angles of observation. The analysis tool we developed in Java was applied to the built space system of the Patte d’Oie university campus in Ouagadougou. Annual electricity consumption was measured at 124387.34 kWh, closely aligned with the average annual electricity bill (125224.31 kWh), with a maximum relative deviation of 1%, followed by a carbon emission balance of 58337.66 kg eq CO2 per year. This validation confirmed the effectiveness of our tool. In addition, following the analysis of electricity consumption using our tool, the university campus was classified in energy class B and environmental class C. These results will be based on the emission factors of the energy mix of the West African Economic and Monetary Union (WAEMU) territory, with particular emphasis on Burkina Faso.

Binding Energy, Root Mean Square Radius and Magnetic Dipole Moment of the Triton Nucleus

The basis functions of the translation invariant shell model are used to construct the ground state nuclear wave functions of 3H. The used residual two-body interactions consist of central, tensor, spin orbit and quadratic spin orbit terms with Gaussian radial dependence. The parameters of these interactions are so chosen in such a way that they represent the long-range attraction and the short-range repulsion of the nucleon-nucleon interactions. These parameters are so chosen to reproduce good agreement between the calculated values of the binding energy, the root mean-square radius, the D-state probability, the magnetic dipole moment and the electric quadrupole moment of the deuteron nucleus. The variation method is then used to calculate the binding energy of triton by varying the oscillator parameter which exists in the nuclear wave function. The obtained nuclear wave functions are then used to calculate the root mean-square radius and the magnetic dipole moment of the triton.

Customized Optimization for Vehicle Acoustic Statistical Energy Analysis

Statistical Energy Analysis(SEA) is one of the conventional tools for predicting vehicle high-frequency acoustic responses.This study proposes a new method that can provide customized optimization solutions to meet NVH targets based on the specific needs of different project teams during the initial project stages.This approach innovatively integrates dynamic optimization,Radial Basis Function(RBF),and Fuzzy Design Variables Genetic Algorithm(FDVGA) into the optimization process of Statistical Energy Analysis(SEA),and also takes vehicle sheet metal into account in the optimization of sound packages.In the implementation process,a correlation model is established through Python scripts to link material density with acoustic parameters,weight,and cost.By combining Optimus and VaOne software,an optimization design workflow is constructed and the optimization design process is successfully executed.Under various constraints related to acoustic performance,weight and cost,a globally optimal design is achieved.This technology has been effectively applied in the field of Battery Electric Vehicle(BEV).

Molecular Dynamics Study on Configuration Energy and Radial Distribution Functions of Ammonium Dihydrogen Phosphates Solution

Molecular dynamics simulations were carried out to study the configuration energy and radial distribution functions of mmonium dihydrogen phosphate solution at different temperatures. The dihydrogen phosphate ion was treated as a seven-site model and the ammonium ion was regarded as a five-site model, while a simple-point-charge model for water molecule. An unusually local particle number density fluctuation was observed in the system at saturation temperature. It can be found that the potential energy increases slowly with the temperature from 373 K to 404 K, which indicates that the ammonium dihydrogen phosphate has partly decomposed. The radial distribution function between the hydrogen atom of ammonium cation and the oxygen atom of dihydrogen phosphate ion at three different temperatures shows obvious difference, which indicates that the average H-bond number changes obviously with the temperature. The temperature has an influence on the combination between hydrogen atoms and phosphorus atoms of dihydrogen phosphate ion and there are much more growth units at saturated solutions.

Alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of AuCu_3-type sublattice system

Taking AuCu3-type sublattice system as an example, three discoveries have been presented: First, the third barrier hindering the progress in metal materials science is that researchers have got used to recognizing experimental phenomena of alloy phase transitions during extremely slow variation in temperature by equilibrium thinking mode and then taking erroneous knowledge of experimental phenomena as selected information for establishing Gibbs energy function and so-called equilibrium phase diagram. Second, the equilibrium holographic network phase diagrams of AuCu3-type sublattice system may be used to describe systematic correlativity of the composition?temperature-dependent alloy gene arranging structures and complete thermodynamic properties, and to be a standard for studying experimental subequilibrium order-disorder transition. Third, the equilibrium transition of each alloy is a homogeneous single-phase rather than a heterogeneous two-phase, and there exists a single-phase boundary curve without two-phase region of the ordered and disordered phases; the composition and temperature of the top point on the phase-boundary curve are far away from the ones of the critical point of the AuCu3 compound.

Alloy gene Gibbs energy partition function and equilibrium holographic network phase diagrams of Au_3Cu-type sublattice system

Taking Au3Cu-type sublattice system as an example, three discoveries have been presented. First, the fourth barrier to hinder the progress of metal materials science is that today’s researchers do not understand that the Gibbs energy function of an alloy phase should be derived from Gibbs energy partition function constructed of alloy gene sequence and their Gibbs energy sequence. Second, the six rules for establishing alloy gene Gibbs energy partition function have been discovered, and it has been specially proved that the probabilities of structure units occupied at the Gibbs energy levels in the degeneracy factor for calculating configuration entropy should be degenerated as ones of component atoms occupied at the lattice points. Third, the main characteristics unexpected by today’s researchers are as follows. There exists a single-phase boundary curve without two-phase region coexisting by the ordered and disordered phases. The composition and temperature of the top point on the phase-boundary curve are far away from those of the critical point of the Au3Cu compound; At 0 K, the composition of the lowest point on the composition-dependent Gibbs energy curve is notably deviated from that of the Au3Cu compounds. The theoretical limit composition range of long range ordered Au3Cu-type alloys is determined by the first jumping order degree.

A UNIVERSAL ANALYTIC POTENTIAL-ENERGY FUNCTION BASED ON A PHASE FACTOR

Using a field equation with a phase factor, a universal analytic potential-energy function applied to the interactions between diatoms or molecules is derived, and five kinds of potential curves of common shapes are obtained adjusting the phase factors. The linear thermal expansion coefficients and Young's moduli of eleven kinds of face-centered cubic (fcc) metals - Al, Cu, Ag, etc. are calculated using the potential-energy function; the computational results are quite consistent with experimental values. Moreover, an analytic relation between the linear thermal expansion coefficients and Young's moduli of fcc metals is given using the potential-energy function. Finally, the force constants of fifty-five kinds of diatomic moleculars with low excitation state are computed using this theory, and they are quite consistent with RKR (Rydberg-Klein-Rees) experimental values.

Dynamic design of a nonlinear energy sink with NiTiNOL-steel wire ropes based on nonlinear output frequency response functions

A novel vibration isolation device called the nonlinear energy sink(NES)with NiTiNOL-steel wire ropes(NiTi-ST)is applied to a whole-spacecraft system.The NiTi-ST is used to describe the damping of the NES,which is coupled with the modified Bouc-Wen model of hysteresis.The NES with NiTi-ST vibration reduction principle uses the irreversibility of targeted energy transfer(TET)to concentrate the energy locally on the nonlinear oscillator,and then dissipates it through damping in the NES with NiTi-ST.The generalized vibration transmissibility,obtained by the root mean square treatment of the harmonic response of the nonlinear output frequency response functions(NOFRFs),is first used as the evaluation index to analyze the whole-spacecraft system in the future.An optimization analysis of the impact of system responses is performed using different parameters of NES with NiTi-ST based on the transmissibility of NOFRFs.Finally,the effects of vibration suppression by varying the parameters of NiTi-ST are analyzed from the perspective of energy absorption.The results indicate that NES with NiTi-ST can reduce excessive vibration of the whole-spacecraft system,without changing its natural frequency.Moreover,the NES with NiTi-ST can be directly used in practical engineering applications.

Functionalization of Polypropylene with High Dielectric Properties: Applications in Electric Energy Storage

Biaxial-oriented polypropylene (BOPP) thin films are currently used as dielectrics in state-of-the-art capacitors that show many advantages, such as low energy loss and high breakdown strength, but a limited energy density ( 600 MV/m. The PP-OH dielectric demonstrates a linear reversible charge storage behavior with high releasing energy density > 7 J/cm3 (2 - 3 times of BOPP) after an applied electric field at E = 600 MV/m, without showing any significant increase of energy loss and remnant polarization at zero electric field. On the other hand, a cross-linked polypropylene (x-PP) exhibits an ε ~ 3, which is independent of a wide range of temperatures and frequencies, slim polarization loops, high breakdown strength (E = 650 MV/m), narrow breakdown distribution, and reliable energy storage capacity > 5 J/cm3 (double that of state-of-the-art BOPP capacitors), without showing any increase in energy loss.

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B^1∏ of ^7LiH

The reasonable dissociation limit of the second excited singlet state B1∏ of ^7LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B^∏ state are calculated using a symmetry-adaptedcluster configuration interaction method in full active space. The whole potential energy curve for the B1H state is obtained over the internuclear distance ranging from about 0.10 nm to 0,54 nm, and has a least-square fit to the analytic Murrell-Sorbie function form. The vertical excitation energy is calculated from the ground state to the B^1∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B^1∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.

Structure and analytical potential energy function for the ground state of the BC^x （x=0, -1）

In this paper, the electronic states of the ground states and dissociation limits of BC and BC- are correctly determined based on group theory and atomic and molecular reaction statics. The equilibrium geometries, harmonic frequencies and dissociation energies of the ground state of BC and BC- are calculated by using density function theory and quadratic CI method including single and double substitutions. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from our ab initio calculation results. The spectroscopic data （αe, ωe and ωeχe） of each state is calculated via the relation between analytical potential energy function and spectroscopic data. All the calculations are in good agreement with the experimental data.