319 results about "Electronic structure" patented technology

The invention discloses a method and a system for determining the reaction activity of material molecules based on quantum computing, and relates to the technical field of material performance analysis based on quantum computing, and the method comprises the following steps: generating UCCSD (Unified Conduction Cathode Spectroscopy) simulation according to an electronic structure of molecules of a target material; obtaining at least one effective excitation operator based on parameters in the coefficient of each excitation operator in UCCSD simulation and by combining all the excitation operators; constructing a quantum circuit according to all the effective excitation operators; determining energy level distribution of molecules of the target material based on the quantum circuit; and determining the reaction activity of the molecules of the target material according to the energy level distribution of the molecules of the target material. According to the method, in the process of obtaining the effective excitation operator, an ADAPT-VQE algorithm does not need to be executed, so that the analysis cost of the physical and chemical properties of the material can be reduced, and the analysis efficiency of the physical and chemical properties of the material can also be improved.

Provided are computer-implemented methods and quantum computing systems for preparing computational states representing quantum states of a physical system, including performing a computational evolution of the state and then determining physical properties of the system using the time-evolved computational state. Hamiltonian dynamics of observables are computed on a quantum computer to provide information about the physical system represented by the Hamiltonian. Low energy electronic structure states of a physical system are prepared using adiabatic evolution. The energy of an equilibrium quantum state of a physical system is determined using a time-evolution operator. The energy of an eigenstate of a physical system is indirectly determined by evaluating expectation values of a time-evolution operator averaged across multiple shots for randomly-generated quantum circuits. Example methods enable calculation of the energy of an evolved computational state with chemical accuracy, due to avoiding discretization errors, with a smaller circuit depth than known alternatives.

The invention discloses a method and system for determining the reaction activity of material molecules based on quantum computing, and relates to the technical field of material performance analysis based on quantum computing, and the method comprises the following steps: generating UCCSD (Unified Conduction Cancellation Standard Description) simulation containing a plurality of excitation operators according to the electronic structure of a target material molecule; constructing a quantum circuit based on all the excitation operators; when the ground state energy is calculated by using the VQE algorithm, initially setting each parameter as zero in the first calculation, calculating the current gradient of each parameter, updating the parameter value according to the gradient, and iterating until all gradients are zero to obtain the ground state energy; and finally determining the reaction activity of the molecules according to the ground state energy. According to the method, the initial parameter is set to be zero, the gradient calculation complexity is reduced by using the excitation operator ease relation, and measurement of a large number of expected values is avoided. And the line is directly constructed based on UCCSD, and bubble-string conversion and graph coloring preprocessing are not needed, so that the calculation overhead is reduced.

The present invention relates to a method for calculating an electronic structure of a material by using quantum computing. Particularly, the method of the present invention for calculating an electronic structure of a material performed linking a quantum computer and a classical computer, may comprise the steps of: fragmenting a target molecule into fragments of a plurality of monomers having a predetermined positional relation; performing a first VQE routine for performing a Hamiltonian matrix calculation for the plurality of monomers on the basis of a calculation of electron density for the plurality of monomers, inputting modified electron density, and repeating the first VQE routine performing the Hamiltonian matrix calculation until the modified electron density according to the Hamiltonian matrix by the result of the first VQE routine converges; and performing a second VQE routine for performing a Hamiltonian matrix calculation on one or more dimers consisting of two monomer pairs of the plurality of monomers.

The invention discloses a preparation method of a negative electrode material of a sodium ion battery, a negative electrode plate containing the negative electrode material and the sodium ion battery, and the negative electrode material is prepared by taking biomass waste semen cassiae as a carbon precursor and montmorillonite as a template and combining an in-situ fluorine ion exchange and carbonization process. The preparation method comprises the following steps: mixing semen cassiae with montmorillonite, removing a template, and carrying out fluorine ion exchange to obtain the fluorine-doped three-dimensional porous carbon composite material. According to the material, micro / mesopore distribution is regulated and controlled through a confinement effect between montmorillonite layers, uniform doping of fluorine elements is realized, and an electronic structure and a pore channel system are synergistically optimized. The composite material has rich sodium storage active sites, efficient ion / electron transmission paths and stable interface characteristics, can significantly improve the specific capacity, rate capability and cycle life of the sodium-ion battery, and has important application value in the field of sodium-ion battery negative electrode materials.

Disclosed herein are microelectronic structures including bridges, and related assemblies and methods. In some embodiments, a microelectronic structure may include a substrate with first and second metal layers; a cavity in the substrate, where a portion of the first and second metal layers, are exposed with the portion of the first metal layer partially overlapping the portion of the second metal layer; and a bridge component in the cavity, having a first conductive contact at a first face and a second conductive contact at a second face opposing the first face, the second face towards a bottom surface of the cavity, the portion of the first metal layer is between the second face of the bridge component and the portion of the second metal layer, and the second conductive contact is electrically coupled to the portion of the second metal layer in the cavity.

The invention provides a computer cross-scale integrated analysis method based on a multi-physics field coupling mechanism, and the method comprises the steps: constructing a multi-level finite element model from a system level to a micro-area level, and integrating thermal-mechanical-electric coupling modeling; therefore, the technical problems that in a traditional method, multi-physics field coupling lacks, local area modeling is not fine, and electrical performance evolution is not introduced are solved, high-precision simulation of a typical device failure mechanism is achieved, and the method is suitable for device packaging reliability evaluation in special electronic systems such as military and high-reliability civil use and the like. The method can be widely popularized in microelectronic structures such as a power supply module, a processor and a memory, and can improve the evaluation precision of the high-frequency signal transmission performance of complex electronic equipment, thereby improving the precision of predicting the service life.

The invention discloses a Ce-doped CoP / NiCoP-coated NM self-supporting structure electrode and a preparation method and application thereof, the electrode takes a pretreated nickel net as a conductive substrate, a two-step method combining pulse electrodeposition and constant potential deposition is adopted, a compact NiCoP bottom layer and a Ce-doped CoP outer layer are constructed in sequence, and a CoP / NiCoP heterojunction structure with a three-dimensional coralline open morphology is formed. The method is mild in process, green, simple and convenient, and a traditional high-temperature phosphating step is abandoned. The prepared self-supporting electrode combines the charge regulation advantage of a heterojunction interface, the Ce-doped electronic structure optimization effect and the mass transfer advantage of a three-dimensional porous structure, so that the self-supporting electrode has extremely high hydrogen evolution catalytic activity, strong bonding force with a substrate and excellent long-period operation stability.

Provided are computer-implemented methods and quantum computing systems for preparing computational states representing quantum states of a physical system, including performing a computational evolution of the state and then determining physical properties of the system using the time-evolved computational state. A described computer-implemented method enables computing Hamiltonian dynamics of observables on a quantum computer to provide information about the physical system represented by the Hamiltonian. A described computer-implemented method prepares low energy electronic structure states of a physical system using adiabatic evolution. The method determines the energy of an equilibrium quantum state of a physical system using a time evolution operator that enables adiabatic evolution of a prepared electronic structure state on a quantum computing system. A described method involves indirectly determining the energy of an eigenstate of a physical system by evaluating the expectation values of a time-evolution operator averaged across multiple shots for randomly-generated quantum circuits.

The invention relates to a nitrogen-containing bowl-shaped conjugated pH-responsive fluorescent probe and a preparation method and application thereof, the nitrogen-containing bowl-shaped conjugated pH-responsive fluorescent probe is characterized in that the structural formula of the nitrogen-containing bowl-shaped conjugated pH-responsive fluorescent probe is # imgabs0 #, and R is hydrogen, acetyl or p-toluenesulfonyl. Compared with the prior art, the nitrogen-containing bowl-shaped conjugated molecule provided by the invention shows a highly sensitive response characteristic in an acid-base medium. Due to the introduction of nitrogen atoms, the electronic structure of molecules is obviously changed, lone pair electrons of the nitrogen atoms can participate in the reaction, and the protonation behavior is obvious under the acidic condition. After protonation, the fluorescence intensity of the molecule is obviously enhanced, and the emission wavelength has obvious red shift, so that the probe has important application value in the aspect of developing a high-sensitivity acid-base sensor. In addition, the nitrogen-containing polycyclic aromatic hydrocarbon compound also shows application prospects in the fields of organic light-emitting diodes, information safety, biological imaging and the like.

The invention discloses a flexible substrate material doped with a two-dimensional material and a preparation method of a sensor of the flexible substrate material, and belongs to the technical field of array sensors. The electrode material comprises a two-dimensional material substrate, a composite doping atom layer and an insulation isolation layer, high-density defect sites are formed through H2 plasma processing, uniform distribution of doping atoms is achieved in combination with atomic layer deposition, and an electrode and a temperature-sensitive layer are precisely integrated through the self-alignment photoetching technology. According to the scheme, the electronic structure of the two-dimensional material is optimized through the composite doping synergistic effect, the multi-layer heterojunction design and the high-precision preparation process are combined, the response capacity of the electrode to weak pressure signals is remarkably improved, and high resolution and stability of the sensor in pressure and temperature detection are achieved. The method has a wide application prospect in the fields of wearable equipment, medical monitoring, robot tactile perception and the like.

The invention discloses a material physical property calculation and simulation method and system based on a first principle, and relates to the field of material physical property calculation and simulation, and the method comprises the following operation steps: S1, atomic-scale structure modeling and initial parameter setting; s2, structure optimization and energy minimization are carried out; s3, electronic structure calculation and intrinsic physical property extraction; s4, performing multi-scale coupling and mesostructure simulation; s5, simulating a multi-physics coupling process; s6, data-driven intelligent optimization is carried out; s7, carrying out multi-dimensional visual verification and interaction; and S8, carrying out full life cycle model iteration and knowledge base construction. According to the material physical property calculation and simulation method and system based on the first principle, full-process simulation from an atomic scale to a macroscopic material is achieved, atomic-scale structure modeling, multi-scale coupling and macroscopic process simulation are covered, physical properties and behaviors of the material under different scales can be deeply revealed, and the material physical property calculation and simulation method and system based on the first principle are provided for the purpose of improving the material physical property calculation and simulation efficiency. And more complete and accurate information can be provided for material design and process optimization.

The invention relates to the technical field of new energy materials, in particular to a method for simulating hydrogen evolution performance of Co and Fe double-metal atoms on the surface of defect-state graphene, and aims to simulate the electronic structure performance and reaction mechanism of Co and Fe double-atom hydrogen evolution under modification of Co, Fe and N on the surface of the defect-state graphene by optimizing a modified material structure. A density functional theory of a first principle and a molecular dynamics analogue simulation method are adopted, and the relationship between the structure and hydrogen evolution performance of defect-state graphene metal diatoms and N-modified metal diatom modified materials is studied; the interaction rule between pi electrons in the carbon material under the defect and outer layer electrons of Co and Fe double atoms and Fe, Co and N three atoms is disclosed; therefore, a Co and Fe diatom and Co, Fe and N triatom-graphene two-dimensional material high-efficiency hydrogen evolution mechanism is disclosed, and a theoretical foundation is laid for developing a novel high-efficiency hydrogen evolution material.

The invention discloses a beta-type titanium alloy microstructure phase change prediction method and system, and the method comprises the steps: obtaining the composition proportion information of a to-be-predicted beta-type titanium alloy sample, and obtaining corresponding electronic structure parameters, lattice distortion parameters, thermodynamic parameters and other physical characteristic data based on the analysis; and inputting the physical characteristic data into a constructed phase change prediction model to obtain a phase change prediction result which is used for guiding and adjusting the composition proportion of the titanium alloy. Wherein the phase change prediction model constructs an initial prediction model through a machine learning mechanism fusing uncertainty quantization, robust mode recognition and decision boundary learning, adopts a layered five-fold cross validation strategy for training, and determines an integrated weight based on prediction accuracy and diversity indexes of each mechanism on a validation set; and finally carrying out weighted integration to obtain a high-precision prediction model. According to the method, the accuracy and reliability of phase change prediction of the beta-type titanium alloy are effectively improved.

The invention discloses a method for researching the corrosion resistance behavior of zinc alloy based on a first principle. The method comprises the following steps: firstly, retrieving a zinc primitive cell model from a material database and carrying out structure optimization; performing crystal face cutting, cell expansion and re-structure optimization to obtain a zinc plate model; then aluminum atom random replacement doping processing is carried out, and optimization is carried out to obtain a doping model; performing static self-consistent calculation to obtain surface energy, and screening out the most stable doping model; fixing two layers of atoms at the bottom of the most stable doping model, performing chloride ion adsorption calculation and structure optimization, and calculating adsorption energy to determine a most stable adsorption site; and finally, carrying out electronic structure calculation of state density and a work function, and representing the corrosion resistance of the zinc alloy. According to the method, a zinc alloy corrosion micromechanism is deeply analyzed, theoretical guidance is provided for component optimization and corrosion resistance improvement, and compared with a traditional experimental method, the research and development cost and time are remarkably reduced, the research efficiency is improved, and the method has important theoretical and practical application value.

The invention discloses an organic solar cell screening method, system and device based on multi-scale simulation, and belongs to the technical field of solar cells. The method comprises the following steps: firstly, analyzing the electronic structure characteristics of an acceptor material, and obtaining the microstructure of a blending system through molecular dynamics simulation; then, interface contact molecule pairs are extracted and subjected to clustering analysis, and comprehensive evaluation parameters are calculated in combination with the accumulation proportion and the charge transfer capacity coefficient; and finally, synthesizing the electronic structure, value and interface interaction to screen the material. According to the method, an evaluation system from molecular intrinsic properties to microtopography to macroscopic properties is established, the energy level asynchronous decline law and multichannel electron transmission characteristics are used as screening standards, the limitation of single-scale simulation is effectively overcome, and accurate prediction and efficient screening of photoelectric properties of organic solar cell materials are achieved.

A microelectronic structure that includes a nanosheet FET located on a substrate where the nanosheet FET includes a source / drain. A frontside source / drain contact located on a frontside surface of the source / drain. A deep via located adjacent to the frontside source / drain contact, where the frontside source / drain contact is connected to the deep via. The deep via extends downwards to a backside region of the nanosheet FET. A deep via extension is located on a backside surface of the deep via, where the deep via extension is wider than the backside surface of the deep via.

The present invention relates to a layered composite electrode and its preparation method and application. The electrode uses nickel foam as the base layer, grows a layer of manganese phosphide on its surface by hydrothermal method, and then deposits Co oxide on the surface of the manganese phosphide layer by cyclic voltammetry (CV) electrodeposition technology. After cleaning and drying, Co z O / Mn y P x The catalyst on the surface of the / NF electrode presents a nanosheet structure. The Mn x The lattice of P nanomaterials is distorted and its electronic structure is optimized, which increases the oxygen vacancy content and thus improves the oxygen evolution performance of the catalyst.

The invention relates to a regulation and control method and application of Skyrmion in a Pd / Co multilayer film, and the regulation and control method comprises the following steps: preparing a Pd / [Co / Pd] x film on a substrate, x being any integer from 1 to 5; the prepared Pd / [Co / Pd] x film is completely overturned under a 100Oe magnetic field, a single magnetic domain is displayed, then mixed gas of hydrogen and inert gas is introduced, the hydrogen concentration in the mixed gas is gradually increased along with time, and the skyrmion in the film gradually appears and tends to be saturated; and hydrogen supply is stopped, the thin film is placed in air for standing, and the thin film magnetic domain structure recovers to the initial state. The invention also provides an application of the regulation and control method in a high-density nonvolatile memory. Compared with the prior art, by using the reversible diffusion behavior of hydrogen and the modulation effect of an interface electronic structure, the regulation and control range of the skyrmion is widened, the spatial resolution and the operation flexibility are also remarkably improved, and a brand new feasible way is provided for realizing a low-power-consumption and high-stability spin electronic device.

The invention relates to the technical field of electric field sensors, in particular to an electric field sensor gain increasing method based on nitride quantum dots. The method comprises the following steps: firstly, constructing a nitride and graphene heterojunction model by utilizing a first principle, calculating quantum capacitance, and screening out optimal quality structure configuration; preparing a sensor according to the configuration and the initial process parameters, and obtaining the actual measurement sensitivity in the simulated electric field; further constructing an optimization model taking the quantum dot size and the dielectric layer thickness as input and the sensitivity as a target, calculating a parameter gradient by utilizing a gradient ascending method, and outputting a correction value; and finally, carrying out closed-loop iteration of preparation, testing, calculation and adjustment until the objective function is converged, and outputting final process parameters. According to the invention, collaborative optimization of microcosmic electronic structure screening and macroscopic process parameters is realized, and the detection sensitivity and the signal-to-noise ratio of the electric field sensor are remarkably improved.

The invention relates to a low-fault-energy micro-twin synergistic deformation cobalt-based alloy and a preparation method thereof, and belongs to the field of cobalt-based high-temperature alloys. According to the alloy, on the basis of Co-Al-W, Ti and Ta which are smaller than or equal to 4 wt% are added according to calculation of a first principle, and the stacking fault energy is controlled to be-95 mJ / m < 2 > to-89 mJ / m < 2 > (0K). Aiming at the defect of insufficient high-temperature plasticity of the gamma '-phase strengthened cobalt-based alloy, an electronic structure is accurately regulated and controlled through a first principle, intrinsic stacking fault energy is designed to reach an optimal negative value interval, a micro-twin mechanism is activated, dislocation slippage and micro-twin coordination is realized, and the problem of sudden plasticity drop caused by single deformation mechanism (dislocation slippage leading) and grain boundary weakening of a traditional alloy is solved; the high-temperature strength and the plasticity are synchronously improved.

Disclosed in the present invention are an unconventional thermoelectric material and a preparation method therefor. The chemical formula of the unconventional thermoelectric material is TiFexRuyCuzSb, wherein x, y and z are respectively the molecule amount of Fe, Ru and Cu in the chemical formula, 1<x+y+z<2, and x and z are not 0. The unconventional thermoelectric material TiFexRuyCuzSb(1<x+y+z<2) provided in the present invention exhibits excellent thermoelectric performance: the Seebeck coefficient thereof exceeds 180 μV / K in a certain temperature range; the figure of merit (zT) can reach 1.2 at 875 K; and the resistivity of TiFexRuyCuzSb exhibits strict linear temperature dependence in the temperature interval of 14 K to 650 K, which breaks through the Mott-Ioffe-Regel (MIR) limit, and exhibits the bad metal transmission properties of non-quasi particles. The unique transmission properties and the high thermoelectric performance benefit from a complicated electronic structure and associated interaction inside TiFexRuyCuzSb, including spin, valence fluctuation, etc., such that TiFexRuyCuzSb can more efficiently convert heat energy into electric energy during the thermoelectric conversion process, thereby improving the energy utilization efficiency.

The invention discloses a simulation modeling method and device for a nanoscale device, relates to the technical field of semiconductor modeling and simulation, and aims to solve the problem that efficiency and precision cannot be considered in nanoscale device modeling and simulation in the prior art. The method comprises the steps that key material parameters are extracted from electronic structure basic data of a target nanoscale device, a default material parameter library in TCAD software is corrected based on the key material parameters, and a corrected material parameter library is obtained; electronic structure basic data is obtained based on a density functional theory; based on the corrected material parameter library, optimizing adjustable parameters of a ballistic transport model preset in TCAD software in combination with a transport IV curve to obtain a ballistic transport model after parameter optimization; the transportation IV curve is generated by adopting a quantum transportation method based on an unbalanced Green function in combination with key material parameters; and integrating the key material parameters with the ballistic transport model after parameter optimization, and constructing a simulation parameter library of the target nanoscale device.

This invention belongs to the field of materials analysis and discloses an X-ray diffraction multiple scattering correction method, comprising: Step 1, obtaining equivalent diffraction points based on the symmetry characteristics of the crystal, wherein the equivalent diffraction points are the set of points with diffraction intensities I(h, k, l); Step 2, determining whether the criteria for judging outliers are met; if met, deleting; otherwise, retaining; Step 3, determining whether the deletion rate is met; if met, deleting; otherwise, retaining; Step 4, the remaining dataset I without outliers. 校正 (h, k, l) is used for subsequent fine-tuning; the corrected I 校正 (h, k, l) is more conducive to the accuracy of electronic structure refinement.

A composite cathode material precursor, its preparation method, and its application are disclosed. The composite cathode material precursor comprises an N-doped iron phosphate core and an M-doped iron phosphate coating layer covering the surface of the iron phosphate core. The N element includes at least one selected from Mn, Ni, Co, Cr, V, Mg, Sr, Nb, La, Nd, Ce, and Y, and the M element includes at least one selected from Al, Ti, and Zr. By introducing doping elements N and M into the core and coating layer of the cathode material precursor, respectively, the crystal structure of iron phosphate can be adjusted, improving its conductivity and ion diffusion rate. Furthermore, the doping elements N and M form a synergistic effect in the composite cathode material precursor, comprehensively improving the structural stability, cycle life, ion transport rate, and electrochemical performance of the cathode material by optimizing the crystal nucleus structure, enhancing the stability of the coating layer, and regulating the electronic structure.

A heterostructured electrocatalyst for carbon dioxide reduction reaction includes a lanthanide oxide nanomaterial deposited on a gold-containing nanosupport. A method of preparing the heterostructured electrocatalyst and use of the heterostructured electrocatalyst in an electrode are also addressed.

The invention discloses a phosphorus-doped composite photo-anode catalyst for regulating and controlling a Co3O4 / Fe2O3 electronic structure as well as a preparation method and application of the phosphorus-doped composite photo-anode catalyst, and belongs to the technical field of hydrogen production by photoelectrochemical decomposition of water. The preparation method comprises the following steps that a Fe2O3 photo-anode is immersed in a ZIF-67 precursor solution, ZIF-67 is deposited in situ, and then a Co3O4 / Fe2O3 p-n heterojunction is obtained through calcination; and finally, carrying out annealing treatment by taking sodium hypophosphite as a phosphorus source in an inert atmosphere to realize phosphorus doping of Co3O4. According to the invention, the Co3O4 / Fe2O3 p-n heterojunction photoanode derived from ZIF-67 is prepared, and the electronic structure of Co3O4 is further modulated through P doping. Wherein an embedded electric field generated by the Co3O4 / Fe2O3 p-n heterojunction effectively promotes the rapid transfer of interface charges; p doping further adjusts the electronic structure of Co3O4, so that the energy barrier of the oxygen evolution reaction (OER) rate determination step is reduced, and the OER kinetics is accelerated; the synergistic effect of p-n heterojunction and electronic structure modulation significantly improves the water oxidation activity of Fe2O3.

Apparatus and associated components and methods for bonding electronics structures. First and second electronics structures are directly bonded using a plurality of light pulses from a flashlamp. In some examples, light from the flashlamp passes into and is absorbed by at least one of the first or second electronics structures to heat a bonding interface between the first and second electronics structures to cause the direct bond to form.

The invention discloses a preparation method of a nitrogen-sulfur co-doped modified layered double-oxide material, and belongs to the technical field of water treatment.The preparation method comprises the following steps that 1, a carbon felt substrate is pretreated and dried, the treated substrate is placed in a uniform solution containing Fe (NO3) 3.9 H2O and Ni (NO3) 2.6 H2O to be subjected to a hydrothermal reaction, and after the hydrothermal reaction is completed, the substrate is taken out and dried; carrying out ultrasonic treatment and washing with deionized water to obtain a NiFe-LDH precursor; and (2) drying the obtained precursor, dipping the dried precursor in an ethanol solution of ammonium persulfate, and then carrying out high-temperature carbonization treatment in an inert gas atmosphere to prepare the nitrogen-sulfur co-doped modified nickel-iron layered double-oxide material. The difference of nitrogen and sulfur in atomic radius, electronegativity and doping form enables the co-doped structure to effectively regulate and control the electronic structure of the material: nitrogen doping improves conductivity, and sulfur doping promotes exposure and stability of active sites. The co-doping synergistically optimizes the electronic structure and catalytic activity of the material, so that the material has excellent capacitive deionization removal performance and electrocatalytic activity at the same time.

According to the portable in-situ slurry specific gravity detection system and the using method thereof, a lower mechanical structure of the detection system can directly measure slurry of a fixed volume at a time, secondary canning is not needed, and personal errors caused by multiple times of operation are avoided. And meanwhile, the mud in the middle and lower parts of the mixing tank can be measured, so that the result is representative. The upper electronic structure not only can calculate the current specific gravity of the mud, but also can calculate the amount of clean water or dry mud or wet mud which is still required for reaching the target specific gravity of the mud under the condition that parameters (the specific gravity of the dry mud and the moisture content of the wet mud) are fully given, so that the mud preparation time is greatly shortened.