24 results about "Binding energy" patented technology

The invention discloses a quality evaluation method and system for a composite board, and relates to the technical field of quality detection, and the method comprises the steps: constructing a latent variable feature space representing interface binding energy abnormity based on an initial response data field through a physical constraint relation between interface local response features and binding energy distribution; extracting a topological correlation structure between local latent variable features in the latent variable feature space through a graph convolutional network to obtain a local binding energy anomaly initial candidate region; active response mode enhanced excitation is carried out on the local area of the initial candidate area, the dynamic enhanced response of each local area is obtained, and a binding energy abnormal area is determined; determining the specific position and range of the hidden pseudo solder strip according to the correlation topological structure difference between the local feature in the binding energy abnormal region and the normal region; according to the method, precise identification and high-precision positioning of the titanium-steel composite plate interface hidden cold solder strip are realized.

The invention provides a method for measuring the magnetic moment of a transition metal material based on XPS, and the method comprises the steps: selecting a to-be-tested material single crystal, and transferring a single crystal sample into an X-ray photoelectron spectrometer; selecting an X-ray source; setting a test point position, and setting scanning parameters including energy passing, scanning step length, beam spot size and a magnetic lens mode; selecting a peak value of a 2p orbit high-resolution narrow spectrum corresponding to the transition metal contained in the to-be-detected sample as a fixed-height reference signal, and etching the surface of the sample to remove surface pollution; determining the position of a 3s orbit characteristic peak according to a broad spectrum, and collecting a 3s orbit high-resolution narrow spectrum of transition metal contained in the sample; collecting a valence band spectrum or a C1s orbit high-resolution narrow spectrum for correcting a broad spectrum and a 3s orbit high-resolution narrow spectrum; correcting the binding energy by adopting a correction reference, carrying out peak-dividing fitting through XPS peak-dividing fitting software, and extracting characteristic parameters of a 3s orbit spin exchange split peak; and calculating to obtain the magnetic moment of the transition metal material.

The embodiment of the invention discloses a phthalocyanine-based bimetallic atom single-layer structure model, a construction method and application. The structure model comprises a two-dimensional periodic coordination structure unit which is represented as TM1TM2atPc; wherein Pc is a phthalocyanine-based single-layer supercell, and TM1 and TM2 are respectively any one of Cr, Mn, Fe, Co and Ni, and are anchored at a macrocyclic center site and adjacent bridge sites of Pc in an embedded coordination manner; the construction method comprises the following steps: constructing a two-dimensional extended phthalocyanine-based bimetallic atom single-layer structure model; on the basis of binding energy and molecular dynamics simulation, screening candidate structure models meeting structure stability requirements; based on a free energy barrier for CO2 adsorption and activation and CO2 reduction reaction, screening an optimal structure model; calculating and revealing hydrogen evolution reaction active sites of the optimal structure model by adopting Gibbs free energy, and establishing a competitive reaction difference trend of CO2 reduction and hydrogen evolution reaction; and by applying an external potential, optimizing catalytic selectivity parameters of the optimal structure model, and obtaining the phthalocyanine-based diatomic single-layer structure model.

The invention relates to a method, a device and equipment for determining interface bonding energy of peelable ultrathin copper foil, a medium and a product. The method comprises the following steps: acquiring pressure intensity applied to an ultrathin copper foil by a hydraulic pump detected by a hydraulic sensor in the hydraulic pump at multiple times, acquiring a three-dimensional image of the ultrathin copper foil acquired by a three-dimensional visual system at each time, and determining the center point deflection of the ultrathin copper foil at each time based on the three-dimensional image at each time, and according to the pressure intensity corresponding to each time and the central point deflection, determining a critical pressure intensity from each pressure intensity, determining a critical central point deflection corresponding to the critical pressure intensity from each central point deflection, and according to the critical pressure intensity, the critical central point deflection and an interface bonding energy model, determining the interface bonding energy of the strippable ultrathin copper foil. And the accuracy of determining the interface bonding energy of the strippable ultrathin copper foil is improved.

To correctly perform calibration when measuring a carbon-containing semiconductor by an X-ray photoelectron spectroscopy.SOLUTION: A calibration method includes: forming a first layer of metal on a carbon-containing semiconductor; identifying first bond energy derived from a first energy level of the metal when measuring the semiconductor with the first layer formed thereon by an X-ray photoelectron spectroscopy; forming a second layer of an insulator on the semiconductor with the first layer formed thereon; identifying second bond energy derived from the first energy level when measuring the second layer by the X-ray photoelectron spectroscopy; and calculating fourth bond energy obtained by calibrating third bond energy derived from a second energy level of an element when measuring the second layer by the X-ray photoelectron spectroscopy by using only a difference between the first bond energy and the second bond energy.SELECTED DRAWING: Figure 10

The invention relates to a photoelectric device, a preparation method, a power utilization device and a power generation device. The photoelectric device comprises a perovskite layer, wherein the perovskite layer comprises a Pb element and an I element; the perovskite layer is provided with a first surface and a second surface which are deviated from each other in the thickness direction; the perovskite layer comprises a first area located near the first surface and a second area located at the bulk phase part of the perovskite layer, the first area is located between the first surface and the second area, the binding energy of Pb < 2 + > 4f orbital electrons in the first area is recorded as J1, and the binding energy of Pb < 2 + > 4f orbital electrons in the second area is recorded as J2; the binding energy of the I-3d orbital electrons in the first region is recorded as J3, and the binding energy of the I-3d orbital electrons in the second region is recorded as J4; wherein the perovskite layer meets the conditions that J1-J2 is greater than or equal to 0.15 eV and J4-J3 is greater than or equal to 0.15 eV. The photoelectric device has relatively high photoelectric conversion efficiency.

To extend a fatigue life.SOLUTION: A coating for a slide surface has the composition including 15 atom% or more P, 45 atom% or more O, and 13 atom% or less Fe which is specified by hard X-ray photoelectron spectroscopy, where a bound energy value of the primary peak of 1s peak related to P is within a range of 2146 eV-2152 eV.SELECTED DRAWING: Figure 2

The present disclosure provides a II-VI core-shell quantum dot and a preparation method thereof. By using a precursor with a gradient change in reactivity to gradually grow a quantum dot shell with a gradient alloy structure, the gradient alloy structure has a gradually increasing band gap from the inside to the outside, solving the problem that quantum dots are difficult to be epitaxially grown due to the decrease in surface activity with the increase in size. By using zinc halide and octyl mercaptan for crystal face regulation, the proportion of the polar surface of the quantum dot surface is increased, and the stability of the quantum dot is significantly improved. Furthermore, a little-cadmium quantum dot core is provided, by using a hot injection method to perform nucleation and growth of ZnSe at a high temperature, and then adding a cadmium precursor on the basis of stable nucleation of ZnSe, using the stronger binding energy of selenium / cadmium than selenium / zinc for cadmium / zinc ion exchange, and then forming a CdZnSe ternary core, the problem that it is difficult for a blue quantum dot with a CdZnSe light-emitting core to cover a pure blue band can be solved.

The invention discloses a high-lithium-affinity Cu2O material, a screening method and application, and relates to the technical field of electrode materials. Comprising the following steps: taking a copper source, an alkaline precipitator and a reducing agent as raw materials, adopting a liquid phase reduction method, inducing growth of different crystal faces by changing the concentration of a precipitator solution, preparing Cu2O materials with different crystal face orientations, adopting a density functional theory for simulation, calculating binding energy of different crystal faces of the prepared Cu2O materials and a single lithium atom, and calculating the lithium atom binding energy of the single lithium atom. The crystal face with the strongest binding energy is screened out, so that the Cu2O material with the high lithium affinity is obtained through screening; according to the method, growth of different crystal faces is induced by regulating and controlling the concentration of a precipitant solution, Cu2O materials with different crystal face orientations are prepared, the optimal crystal face orientation is screened out by combining theoretical calculation, and therefore the high-lithium-affinity Cu2O material is obtained through screening, and it is proved through electrochemical test empirical analysis that the screening method is correct and effective.

The invention provides a selenium-germanium co-doped functional carbon material and a preparation method thereof, a far infrared physiotherapy patch and application, the carbon material comprises selenium element and germanium element, based on the total mass of the carbon material, the content of the selenium element is 0.02-0.08%; the content of the germanium element is 0.01 to 0.04 percent; in an X-ray photoelectron spectroscopy of the carbon material, after a C1s peak 284.8 + / -0.1 eV is used as an internal standard for calibration and a high-resolution spectrogram of a Se3d orbit is subjected to peak splitting and fitting, a characteristic peak related to selenium and germanium coexistence exists in a binding energy range of 54.0-54.5 eV, the characteristic peak does not exist in a carbon material which is independently doped with selenium or independently doped with germanium, and the characteristic peak does not exist in a carbon material which is independently doped with selenium or independently doped with germanium. The integral area of the characteristic peak accounts for 20-45% of the total peak area of Se3d.

The application relates to the technical field of heat dissipation materials, and discloses a precision die cutting and detection method for a heat dissipation material, which comprises the following steps: S1, digital modeling of material microstructure and mechanical properties: sampling the incoming material batch, observing the multilayer stacking structure of the material batch by using a scanning electron microscope, measuring the approximate value of the interlayer binding energy, and obtaining the elastic modulus, yield strength and brittle-ductile transition critical thickness in different directions by using a nanoindenter and a micro tensile testing machine; the four core strategies of material digitization, process self-adaptation, process active control and detection intelligentization are used in the application scheme, so that the precision die cutting of graphite sheets is changed from needing the processing experience of workers to a predictable and optimized precision manufacturing engineering driven by a system, and the application scheme is particularly suitable for the fields of 5G equipment, ultra-thin consumer electronics, high-reliability power devices and the like which have extremely high requirements for heat dissipation components.

This invention provides a method for constructing a model to calculate the binding energy between components of a polymer-bonded explosive. The method includes the following steps: calculating the total energy of the polymer-bonded explosive, the total energy of the main charge excluding the polymer binder, and the total energy of the polymer binder excluding the main charge. The binding energy between the main charge and the polymer binder is then equal to the total energy of the polymer-bonded explosive. This is followed by subtracting the total energy of the main charge excluding the polymer binder, and then subtracting the total energy of the polymer binder excluding the main charge. Molecular mechanics is used to calculate the total energy of the material. After applying molecular mechanics, 100 frames of material molecular trajectories are taken, and the total energy of each frame's molecular structure conformation is calculated. The average value is then calculated to obtain the binding energy between the main charge and the polymer binder. This invention provides a method for constructing a model to calculate the binding energy between components of a polymer-bonded explosive, which helps improve the design and research level of polymer-bonded explosives.

The invention discloses a design and preparation method of an anti-hydrogen embrittlement high-toughness double-phase high-entropy alloy. A double-phase system of an FCC base phase and an AxBy precipitated phase is screened through phase diagram calculation, fault energy and binding energy are calculated in combination with molecular dynamics, hydrogen trap binding energy is calculated according to a first principle, multi-scale data are integrated to construct a nonlinear expression, and a hydrogen embrittlement sensitivity factor is determined; according to the method, a multi-modal database containing experimental and multi-scale calculation data is established, an independent index prediction model is constructed by adopting a machine learning algorithm after preprocessing, a multi-layer data chain relation is analyzed through multi-modal fusion, comprehensive performance indexes are calculated, and finally a comprehensive performance synchronous optimization prediction model is established by utilizing Bayesian optimization. And through iterative screening and experimental verification, the hydrogen embrittlement-resistant high-toughness double-phase high-entropy alloy is prepared. Multi-scale collaborative analysis and performance collaborative improvement are achieved, the alloy design efficiency and precision are improved, and the prepared alloy has important application value in the fields of hydrogen energy, nuclear energy and the like.

The application discloses an analysis method for diffusion of hydrogen atoms in rare earth element doped iron, which comprises the following steps: establishing a unit cell model of metal iron; analyzing a pseudo-potential file to obtain plane wave cutoff energy information; using a first principle calculation method, optimizing the structure of the unit cell model to obtain a stable unit cell structure and lattice parameters; doping rare earth elements in the stable unit cell structure and optimizing the structure to obtain a stable doped structure; adding hydrogen atoms in the stable doped structure, calculating the binding energy of the hydrogen atoms in different doped positions, and finding the most stable existing position of the hydrogen atoms; according to the possible existing positions of the hydrogen atoms, calculating the transition state in the diffusion process of the hydrogen atoms, and calculating the diffusion path and diffusion barrier; and performing electronic performance calculation to analyze the changes of electron transfer and atomic bonding before and after the hydrogen atoms are doped. The application analyzes the diffusion of hydrogen atoms in the rare earth element doped iron from the perspective of calculation, and lays a foundation for solving the hydrogen embrittlement problem.

A method and device for high-throughput determination of binding energy between ligand and protein, the method comprising: a dissociation equilibrium constant calculation step, comprising correlating soluble protein ratio and free ligand concentration under different temperature and different concentration conditions by using a ligand-protein co-precipitation theoretical model equation, to calculate the dissociation equilibrium constant at different temperatures; a binding energy parameter calculation step, comprising calculating the binding energy parameter according to the Gibbs-Helmholtz equation; and an identification step, comprising identifying the interaction type between the ligand and the protein by using the binding energy parameter. The method provided by the application can realize high-throughput determination of various binding energies between ligand and protein in complex biological samples such as cell lysate, living cells, tissues, blood and the like.

This invention discloses a method for calibrating the binding energy scale of indeterminate carbon peaks on a surface based on work function, comprising the following steps: obtaining the binding energy scale distribution spectrum of all elements on the sample surface through XPS full-spectrum scanning; further performing narrow-spectrum scanning on the elements on the sample surface, wherein the binding energy of the C-C / C-H peak of the indeterminate carbon C 1s on the sample surface is labeled as E. 1 BE The work function of the sample was tested using UPS, and the peak value of the C-C / C-H peak binding energy of the indeterminate carbon on the sample surface was obtained after calibration. This invention employs a combined XPS and UPS characterization method to calibrate the C 1s binding energy of the indeterminate carbon on the sample surface. This method is highly applicable to materials with unknown structures or unknown standard band gaps, and can be further extended to all systems where charge transfer at the indeterminate carbon / substrate interface is negligible.

The invention belongs to the technical field of material energetic analysis, and particularly relates to an energy prediction method and system for a nano-hole-alloy atomic cluster structure in metal based on machine learning, and the method comprises the steps: carrying out the energy prediction of a to-be-selected site on the surface of a nano-hole-alloy atomic cluster; counting the number of vacancies and alloy atoms in first and second adjacent shell layers to form feature vectors; and inputting the feature vector into a trained prediction model, outputting first binding energy for describing the interaction between the new alloy atoms and the pure nano-pores and second binding energy for describing the interaction between the new alloy atoms and the adsorbed alloy atoms, and summing to obtain total binding energy. Training data is obtained through density functional theory calculation, a gradient lifting decision tree model is adopted, and features are cut off from front ten neighbor shell layers to front two neighbor shell layers based on feature importance analysis. According to the method, the problems that the traditional DFT calculation amount is large and the molecular dynamics precision is limited are solved, and efficient and accurate prediction of the binding energy of the metal defect-solute system is achieved.

A substrate has a photoresist film and an organic film. The photoresist film contains a first metal oxide and reacts to EUV (Extreme Ultra Violet) light. The organic film is formed under the photoresist film and contains a second metal oxide, the metal of which has a lower binding energy with oxygen than the metal of the first metal oxide that constitutes the photoresist film, and the second metal oxide dissociates oxygen by the EUV light.

This application discloses a method for screening interfacial compatibilizers for cast explosives, a method for preparing cast explosives, and a method for preparing cast explosive charge. The screening method includes: S1: simulating and calculating the van der Waals surface electrostatic potentials of the target matrix molecules, dispersed phase molecules, and each candidate interfacial compatibilizer monomer to evaluate the electrostatic complementarity between molecules; S2: based on the results of the electrostatic potential simulation analysis in S1, constructing initial dimer models between the candidate interfacial compatibilizers and the target matrix molecules and dispersed phase molecules respectively, and screening out candidate interfacial compatibilizers that can form strong stabilizing interactions with both by comparing the binding energy values; S3: performing independent electron density topological analysis on the candidate interfacial compatibilizers obtained in S2 and the dimers constructed with the target matrix molecules and / or dispersed phase molecules, visualizing the interactions and obtaining the topological parameters of the bond critical points, thereby determining the specific selection of the interfacial compatibilizer. This method achieves efficient and accurate screening of interfacial compatibilizers.

The invention belongs to the technical field of nuclear material irradiation damage simulation, and particularly discloses a vacancy-helium-hydrogen complex forming energy and defect binding energy calculation method, which comprises the following steps: S1, randomly distributing a given number of helium atoms and hydrogen atoms around a vacancy cluster, and obtaining a stable cluster configuration and energy information thereof; s2, calculating binding energy of hydrogen atoms, helium atoms, vacancies, self-interstitial atoms and the vacancy-helium-hydrogen complex; and S3, analyzing binding energy of the hydrogen atoms, the helium atoms, the vacancies, the self-interstitial atoms and the vacancy-helium-hydrogen complex, introducing reduced variables based on the occupation characteristics of the helium atoms and / or the hydrogen atoms in the cavity, uniformly mapping the binding energy of the point defects-clusters in different sizes to the same characteristic curved surface, and constructing an equal-interval numerical network model through curved surface fitting. According to the calculation method, the calculation amount is reduced, the calculation precision is improved, the efficient prediction of the large cluster defect formation energy is realized, and the method has the advantages of rapidness, high efficiency and universality.

The application discloses a method for preparing 2-micron solid zirconia microspheres in batches by regulating binding energy, comprising the following steps: step 1, weighing zirconium oxychloride, yttrium chloride and polyethylene glycol in a beaker, adding deionized water, stirring in a water bath kettle until completely dissolved, and obtaining a mixed solution; step 2, weighing urea and ethylene glycol in a beaker, adding deionized water, stirring until completely dissolved, adding the mixed solution obtained in step 1, and heating and stirring the obtained white suspension in a water bath kettle; step 3, centrifuging and washing the white suspension, and obtaining precursor wet powder through solid-liquid separation; step 4, preparing slurry and uniformly stirring for spray drying, and obtaining spherical precursor dry powder; and step 5, placing the precursor dry powder in a muffle furnace, and performing high-temperature calcination under air to obtain 2-micron solid zirconia microspheres; the method is green and safe, raw materials are easy to obtain, and processing cost is low, and can be widely applied in the fields of 3D printing ceramics, biomedical treatment and the like.

The invention discloses an optical element polishing abrasive selecting method, device and equipment and a medium, and relates to the field of optical element machining.The method comprises the steps that based on the characteristics of an optical element substrate material, a candidate polishing abrasive library is preliminarily screened; constructing an atomic-scale interface model between the polishing abrasive and the optical element substrate; simulating a contact state and an interface reaction behavior of a polishing abrasive atomic cluster and an optical element substrate atomic cluster in a polishing scene by utilizing the model, and obtaining bonding characteristics and combined energy change data of the polishing abrasive atomic cluster and the optical element substrate atomic cluster; the interface reaction activity of the polishing abrasive atomic clusters and the optical element substrate atomic clusters is quantitatively sequenced, and a polishing abrasive priority list is generated. Therefore, the screening efficiency of the polishing abrasives can be remarkably improved, the material development period is shortened, the experiment cost is reduced, the interface interaction mechanism between the polishing abrasives and optical elements is deeply analyzed, and a theoretical basis is provided for discovery and optimization of novel polishing abrasives.

The application discloses a preferred method and system of agglomerating agent based on molecular simulation, wherein the method steps comprise: constructing a fine particulate matter surface model and an agglomerating agent molecular model; performing structure optimization of the fine particulate matter surface model and the agglomerating agent molecular model by a CASTEP module; determining an adsorption point of the agglomerating agent on the optimized fine particulate matter surface model; placing the optimized agglomerating agent molecular model on the adsorption point and performing overall structure optimization; and calculating binding energy to complete the optimization. The application can construct an accurate fine particulate matter surface model, can reduce experimental cost and shorten the research and development cycle of the agglomerating agent based on the advantages of computer simulation; meanwhile, the selectivity of the agglomerating agent to different component fine particulate matters to be researched can be predicted by changing the components of the surface model. The application can further analyze the interface interaction from the interface state by means of the model and further explore the properties of the material.

The application discloses a kind of polishing abrasive selection method, device, equipment and medium of optical element, it is related to optical element processing field, comprising: based on the characteristics of optical element substrate material, preliminary screening is carried out to candidate polishing abrasive library;Atomic level interface model between polishing abrasive and optical element substrate is constructed;The contact state and interface reaction behavior of polishing abrasive atomic cluster and optical element substrate atomic cluster in polishing scene are simulated using the model, obtain the bonding characteristics and binding energy variation data of polishing abrasive atomic cluster and optical element substrate atomic cluster, to carry out quantitative ordering to the interface reaction activity of polishing abrasive atomic cluster and optical element substrate atomic cluster, generate polishing abrasive priority list.This can significantly improve the screening efficiency of polishing abrasive, shorten the material development cycle, reduce experimental cost, in-depth analysis of the interface interaction mechanism between polishing abrasive and optical element, provide theoretical basis for the discovery and optimization of new polishing abrasive.