54 results about "Crystal model" patented technology

The invention discloses a microcosmic numerical simulation method based on a mineral particle model, which comprises the following steps of: 1, determining the geometric size of a test sample by taking the geometric parameters of an indoor test rock sample as a reference; 2, classifying Voronoi diagram polygons in a geometric model region according to grid structure characteristics of mineral crystals, and coarsely grouping particles; 3, adopting a parallel bonding contact model for the grouped Voronoi polygonal crystals; 4, applying an acting force to the model by moving the upper and lower wall bodies in a loading mode; and 5, continuously debugging mesoscopic parameters based on a trial-and-error method, finally obtaining simulation results of a stress-strain curve, a fracture mode, a cross-crystal tensile crack, a cross-crystal shear crack, an intergranular tensile crack, an intergranular shear crack and the like based on the mineral crystal model numerical sample, and obtaining a simulation test conclusion. According to the method, an effective theoretical basis is provided for exploring a rock fracture failure mechanism, and the expansion process of the cracks in the rock is accurately predicted.

The invention discloses a simulation method and system for microwave-induced heterogeneous rock heating fracture, and relates to the technical field of rock crushing engineering.The simulation method comprises the steps that an image of the surface of heterogeneous rock is obtained, and contour images and distribution characteristics of various mineral components in the image are extracted; establishing a microwave heating model in finite element software, and establishing a GBM numerical model in discrete element software; inputting the mineral composition contour image into finite element software, obtaining a pixel value, assigning the pixel value, and carrying out microwave heating simulation; and performing temperature assignment on the temperature discretization conversion, the GBM numerical model and the thermodynamic constitutive model as final temperature distribution, and performing thermal-mechanical coupling calculation on the GBM numerical model to obtain final temperature field distribution and a fracture mode. According to the method, the limitation of generating a numerical model through a traditional random function is broken through, the numerical model based on real mineral distribution is constructed through the image recognition technology and refined numerical modeling of the mineral crystal model, the accuracy is higher, and the method is more persuasive.

The invention relates to a method for constructing a deep learning potential function of a lithium alloy, which comprises the following steps of: establishing initial crystal models of magnesium-lithium alloys with different lithium contents, and carrying out structure optimization on the models to obtain equilibrium state lattice constants; and respectively constructing an elastic constant calculation model, a surface energy calculation model, an interstitial atom defect model and a vacancy defect model. The method comprises the following steps: applying a strain component, calculating a strain energy fitting elastic constant component, calculating surface energy after cutting a supercell structure and optimizing, calculating formation energy after determining a gap position, and introducing a vacancy to form the supercell structure and calculating the formation energy. And inputting the data set into a deep learning framework, optimizing model precision by adjusting truncation radius parameters, and finally generating a magnesium-lithium alloy deep learning potential function. Compared with the prior art, the method has the advantages that the problem that a classic MEAM potential function cannot accurately predict the variation trend of the basal plane fault energy along with the lithium content is solved, the defect of low calculation efficiency of a first principle is overcome, and the calculation efficiency close to that of an empirical potential function is realized.

The application discloses a method for constructing oxygen defect regulation of hafnium dioxide 5d track electron, comprising the following steps: S1, using a hydrothermal method, by regulating the oxygen partial pressure in the preparation process, preparing hafnium oxide nanocrystals with different oxygen defects and calculating the oxygen defect concentration; S2, according to the first principle, calculating and constructing a hafnium dioxide crystal model under a microstructure, and modifying the corresponding model according to the experimental results of step S1; S3, according to the hafnium dioxide with oxygen defects obtained in step S2, calculating the total state density and the partial state density of the near-oxygen vacancy end hafnium atom and the far-oxygen vacancy end hafnium atom, respectively, calculating the proportion of the d atom track, and establishing a method for regulating the hafnium dioxide 5d track electron.

The invention discloses a cable surface defect monitoring method based on image recognition, and relates to the technical field of industrial nondestructive testing, and the method comprises the steps: carrying out the two-dimensional Fourier transform of a cable surface visible light image, extracting a spatial frequency corresponding to a spectrum main peak as a lattice basis vector, and building a space-time crystal model; performing spatial frequency mapping in a reciprocal space of the space-time crystal model, and positioning boundary points of a Brillouin region; analyzing the characteristic value distribution of the group representation matrix at the boundary points of the Brillouin region, identifying the space coordinate position of the symmetry defect, and marking the space coordinate position as a potential defect region; and based on the equivalent divergence distribution diagram, the three-dimensional defect form and depth distribution, executing space trajectory tracking on the identified symmetric defect, screening out isolated abnormal points caused by transient interference, and outputting a monitoring report. According to the method, the mapping relation between the divergence value and the defect depth in the equivalent divergence distribution diagram is established through the Poisson equation, and inversion of the three-dimensional shape and depth distribution of the potential defect area is achieved.

The invention discloses a low-driving-force and large-phase-change-strain Mg-Sc-based shape memory alloy and an obtaining method thereof, and relates to the technical field of metal material preparation. The Mg-Sc-based shape memory alloy with the low driving force and the large phase change strain and the obtaining method of the Mg-Sc-based shape memory alloy aim at solving the problems that an existing shape memory alloy is small in phase change strain and high in driving force requirement. The chemical general formula is Mg79ScxX21-x, x is more than or equal to 18 and less than or equal to 20, and X represents Mn or Sb. Comprising the following steps: 1, constructing a crystal model; 2, preliminarily screening large-phase-change strain elements by using the model; 3, determining doping elements with low phase change driving force and large phase change strain; 4, defining a critical parameter DS; 5, finding a specific condition point with DS = 0; and 6, screening a curve with the minimum driving force and the maximum strain. Based on calculation of a first principle, the Mg-Sc-based shape memory alloy with low driving force and large phase change strain is found by defining a critical parameter DS.

The invention relates to the technical field of material analysis, and discloses a ceramic material surface electric field simulation and prediction method, device, equipment and medium, and the method comprises the steps: building a crystal model according to the crystallographic information of a ceramic material; calculating the defect formation energy, the defect energy level, the carrier migration potential barrier and / or the migration rate of the crystal model; constructing a finite element simulation multi-physical field based on the defect energy level, the carrier migration potential barrier and / or the migration rate; and simulating and predicting the electric field intensity and distribution on the surface of the ceramic material based on the finite element simulation multi-physical field. Thus, accurate prediction from microscopic physical essence to macroscopic engineering performance is constructed for the first time, the simulation precision is greatly improved, and a physical mechanism of electric field distortion can be deeply disclosed, so that a formula and a structure can be simulated and optimized before material preparation, the research and development period is greatly shortened, and the research and development cost is reduced; and a core theoretical basis is provided for realizing accurate design of the high-voltage insulator.

The invention provides a high-voltage phase alternating magnetic material design method based on first principle calculation, which comprises the following steps of: constructing a corresponding crystal model based on various phase structures of a candidate antiferromagnetic material; for each phase structure, setting a plurality of potential antiferromagnetic configurations; determining a stable antiferromagnetic configuration under each phase structure; performing structure optimization on each phase, determining a zero-pressure phase and a high-pressure phase of the candidate material, and obtaining a stable pressure range of each phase structure; the method comprises the following steps: carrying out electronic characteristic calculation, calculating through a first principle to obtain an electronic energy band structure under each phase structure of a candidate material, and observing whether an energy band has a staggered splitting phenomenon so as to judge whether the high-voltage phase of the candidate material has alternating magnetism. According to the method, whether the high-pressure phase of the material has the alternating magnetism or not is analyzed by adopting an economic and accurate method, so that the calculation cost is reduced, and a tedious and time-consuming experimental procedure is avoided, thereby quickening the discovery of the alternating magnetic material.

The present application provides a method for predicting the bonding performance of an aluminum / aluminum-based solder / high-nitrogen steel interface, the method comprising: constructing multiple crystal structure models based on an aluminum unit cell crystal model and an iron unit cell crystal model, determining a slicing method corresponding to each crystal structure model, and slicing the corresponding crystal structure model based on different slicing methods to obtain multiple sliced ​​crystal structure models; constructing an aluminum-first aluminum-based solder-high-nitrogen steel interface composite model based on a target aluminum unit cell crystal plane, a target aluminum-based solder crystal plane, and a target high-nitrogen steel crystal plane; adjusting the aluminum-first aluminum-based solder-high-nitrogen steel interface composite model based on multiple second aluminum-based solder components to obtain an aluminum-second aluminum-based solder-high-nitrogen steel interface composite model; evaluating the bonding performance of the two interface composite models to obtain a bonding performance evaluation result, and determining the first aluminum-based solder or the second aluminum-based solder whose bonding performance evaluation result meets preset screening conditions as the target aluminum-based solder.

The invention discloses a cadmium telluride doped crystal interface evaluation method, system, equipment and medium, the method comprises the following steps: obtaining a heterojunction crystal model, the heterojunction two-layer material of the heterojunction crystal model comprises a cadmium telluride material and a cadmium telluride doped material; obtaining a first low-index interface model based on low-index surface calculation of the heterogeneous crystal model; on the basis of configuration building of the first low-index interface model, a plurality of second low-index interface models are obtained, and each second low-index interface model corresponds to one stacking structure; obtaining a plurality of third low-index interface models based on relaxation calculation of each second low-index interface model; calculating the surface energy of each third low-index interface model to obtain a heterogeneous crystal interface model; and based on simulated stretching of the heterogeneous crystal interface model, obtaining a stretching failure position of the heterogeneous crystal interface model. The method fills the blank of interface performance research of the cadmium telluride doped crystal.

The present invention discloses a simulation method for verifying the mechanism of multiple factors affecting the gas-sensitive performance of TiO2, including the establishment of a TiO2 crystal model, the establishment of a TiO2 crystal plane, and the test of doping and gas sensing characteristics; the TiO2 crystal model is a supercell of eight anatase phase TiO2 crystal cells; the establishment of the TiO2 crystal plane is to obtain the TiO2 (101) plane by cutting the supercell, and the doping of the TiO2 crystal plane is to adsorb water molecules and / or dope metal atoms on the TiO2 (101) plane; the test of the gas sensing characteristics is to use an aluminum oxide plate with a gold electrode and a heating layer as a gas sensor substrate, and use TiO2 doped with molecules and / or metal atoms as a gas-sensitive material, and record the influence of the metal atom doping type and the water molecule content on the response value of the gas sensor under different humidity. The experimental restrictions of the present invention are small, the experimental cycle can be greatly shortened, unnecessary experimental costs can be reduced, and the experimental effect can be effectively improved.

The application provides a high-pressure phase intersecting metamagnetic material design method based on first principle calculation, and comprises the following steps: constructing a corresponding crystal model based on a plurality of phase structures of a candidate antiferromagnetic material; setting a plurality of potential antiferromagnetic configurations for each phase structure; determining a stable antiferromagnetic configuration under each phase structure; performing structure optimization on each phase to determine a zero-pressure phase and a high-pressure phase of the candidate material, and obtaining a pressure range in which each phase structure stably exists; and performing electronic property calculation, obtaining an electronic band structure of each phase structure of the candidate material through first principle calculation, and judging whether the high-pressure phase of the candidate material has metamagnetism by observing whether the band structure has an intersecting splitting phenomenon. The application uses an economical and accurate method to analyze whether the high-pressure phase of the material has metamagnetism, reduces the calculation cost, avoids a complicated and time-consuming experimental procedure, and thus speeds up the discovery of the metamagnetic material.

This invention belongs to the field of barrel life research, specifically disclosing a microscale projectile-barrel impact behavior modeling method. This method includes identifying the atomic composition and atomic mass fraction of the projectile-barrel material; determining the potential energy trap depth and zero-potential-energy interatomic spacing of each component atom; determining the two-body potential energy function between atoms in the projectile-barrel material; establishing the polycrystalline structure of the projectile-barrel material; establishing a crystal model of the projectile-barrel material; and solving the microscale projectile-barrel impact behavior using the momentum mirror method. Compared with existing technologies, this invention establishes a model of the projectile-barrel impact behavior of the barrel material from a microscale modeling perspective, improves the two-body potential energy function between atoms in the projectile-barrel material, and links molecular dynamics and impact dynamics, laying the foundation for the study of the mechanism of plastic damage in the barrel bore.

The application relates to a crystal rendering method, device and equipment and a storage medium. The method comprises the following steps: obtaining data of an original crystal model; copying the data of the original crystal model to obtain data of a copied model, performing edge smoothing processing on the data of the copied model to obtain data of a pretreated model; writing first normal information in the data of the pretreated model into the data of the original crystal model to obtain data of a double-normal model, wherein the data of the double-normal model comprises the first normal information and second normal information in the data of the original crystal model; and performing crystal rendering based on the data of the double-normal model. The application is used to solve the problem that a large number of triangular faces are used for rendering of a crystal model, thereby causing a large calculation cost.

The invention relates to the technical field of crystal performance prediction, in particular to a crystal performance prediction method based on four-field iteration and dynamic merging, and the method comprises the steps: obtaining a crystal structure material, and carrying out the preprocessing; carrying out image acquisition and crystal model initialization on the preprocessed crystal structure material; carrying out phase parameter and orientation angle difference calculation and judgment on the gridded crystals by utilizing a four-field iteration method, and carrying out grain group division on the adjacent gridded crystals; establishing a crystal plastic model based on the grain modeling data by using a dynamic merging modeling method; and carrying out merging operation on the sub-grids in different crystal grain groups to obtain a merged grid. According to the method, the problem of how to reduce grain boundary information loss, the operation process is efficient, and the multi-scale crystal model building method conforms to the real performance of materials is solved.

The invention discloses a single crystal silicon crystal pulling and shouldering method and a single crystal silicon crystal pulling method for reducing the breakage rate, and belongs to the technical field of single crystal, the method comprises the following steps: S1, establishing a shouldering crystal model, model parameters being a shouldering height value and a shouldering angle value; s2, in the shouldering stage, the diameter growth rate of the current crystal is calculated and compared with a preset shouldering crystal model, and if the diameter growth rate of the current crystal is gt, the diameter growth rate of the current crystal is gt; a standard growth rate at a current stage or a diameter gt detected by a current camera system; s1, if the diameter of the preset shouldering crystal model at the same height is equal, the pulling speed is increased, the upper limit of the increased pulling speed is the highest pulling speed of each stage, and if the increased pulling speed is not enough, the amplitude of power reduction is slowed down at the same time; if the diameter growth rate of the current crystal is lt; a current-stage standard growth rate, or a diameter lt detected by a current camera system; and S1, if the diameter of the shouldering crystal model at the same height is preset, the pulling speed is lowered, the lower limit of lowering the pulling speed is the lowest pulling speed of each stage, and if the lowered pulling speed is not enough, the amplitude of power reduction is increased at the same time. According to the invention, the line breaking rate is reduced by nearly half, the per unit yield is improved, and the head oxygen content difference is small.

The invention provides a nickel-copper brazing filler metal and diamond connection interface performance regulation and control method and device, and relates to the technical field of calculation and welding materials. The method effectively solves the problems that an existing research method cannot quickly and efficiently predict the influence of the strong carbon element on the interface performance of the brazed diamond / nickel-copper brazing filler metal and the influence of the strong carbon element on the brazed diamond from the atomic scale, and cannot regulate and control the components of the brazing filler metal in time. The method comprises the following steps: respectively constructing a nickel-copper brazing filler metal crystal model and a diamond crystal model based on a preset construction mode; respectively cutting the nickel-copper brazing filler metal crystal model and the diamond crystal model to obtain an optimal nickel-copper brazing filler metal crystal surface and an optimal diamond crystal surface; obtaining a nickel-copper brazing filler metal / diamond doped interface model based on the strong carbon element and the established clean interface model; and the performance corresponding to the cleaning interface model and the performance corresponding to the doping interface model of the nickel-copper brazing filler metal / diamond are analyzed, an analysis result is obtained, and the regulated nickel-copper brazing filler metal is obtained based on the analysis result.

The invention relates to a vanadium pentoxide-doped resistive material as well as a construction method and a performance simulation method thereof, and belongs to the technical field of resistive materials. Aiming at the problems of strong randomness and unstable electrical properties of the existing vanadium pentoxide resistive material conductive filament, the invention provides the resistive material improved by atom substitution doping. The material adopts vanadium pentoxide with a 1 * 2 * 2 cell expansion structure, and aluminum, silicon or gallium atoms replace vanadium atoms to realize doping. According to the technical scheme, the method comprises the steps of constructing a doped crystal model, carrying out structure optimization based on a first principle, and carrying out electrical property simulation calculation. According to the invention, the electrical stability of the resistive random access material can be effectively improved, the forming uniformity and directivity of the conductive filament can be obviously improved, the oxygen vacancy migration efficiency can be improved, the thermal stability is good, and an important theoretical basis is provided for the design of a high-performance resistive random access memory.

The invention belongs to the technical field of planet rock mechanics, and provides a multi-scale method for calculating probability distribution of planet rock mechanical properties. On the basis of a rock sample, a probability distribution function of planet rock micromechanics parameters is obtained through a rock micromechanics test and a reliability principle; on the basis of the reliability principle, a probability distribution function of the precise elastic modulus of the planet rock is obtained in combination with a precise crystal model and an elastic modulus upscaling method; on the basis of a reliability principle, an energy method, a fracture toughness upscaling method based on nanoindentation and mechanical property correlation are combined, and a probability distribution function of fracture toughness, tensile strength and compressive strength of the planet rock is obtained; based on the mineral image, deep learning and the macro-mechanical property of the planetary rock, constructing a prediction model of the macro-mechanical property of the planetary rock; establishing a planet rock discrete element model; based on an accurate planet rock-soil discrete element drilling and planet exploration vehicle walking simulation model, an evaluation method for researching rock-mechanical mechanics interaction and the like are researched.

The present invention proposes a modeling method for controllable nano-gradient polycrystalline materials based on the Voronoi tessellation method. First, according to parameters such as the gradient direction, grain size, and number of grain layers required by the user, a box model of a perfect cube is initialized and generated, and the central coordinates of each perfect cube grain are saved. Then, the one-dimensional coordinates in the gradient direction and the two-dimensional coordinates of each grain in the non-gradient direction are merged to obtain a node list of the perfect cube grains. Next, random perturbations are applied to the node coordinates, and it is ensured that the nodes are all within the model box. Finally, the node list after adding perturbations is passed into the ATOMSK software to establish a polycrystalline model, and all atoms within the simulation box are saved and output as a model file to end. The present invention can construct nano-crystalline models of different sizes and gradient ratios; simplify the process of constructing the gradient crystal model and the parameter screening process, and greatly improve the efficiency of obtaining the nano-polycrystalline material model.

The application discloses a method and equipment for evaluating influence of chirality and pipe diameter on structure and property of single-walled carbon nanotubes based on first principle, and belongs to the cross technical field of computational material science and nanometer material simulation and performance prediction. The application firstly constructs initial crystal models of single-walled carbon nanotubes with similar pipe diameters and different chirality structures, and carries out K-point convergence test; takes the optimal K-point grid density as a calculation parameter, and takes fine precision as a convergence judgment basis to carry out geometric optimization on the initial crystal models, and carries out electronic structure calculation on the stable crystal models; then constructs initial crystal models of single-walled carbon nanotubes with the same chirality and different pipe diameters, and carries out Ecut cut-off energy and K-point convergence test; takes the optimal K-point grid and the converged plane wave cut-off energy as a convergence judgment basis to carry out geometric optimization on the initial crystal models, and carries out electronic structure calculation and mechanical performance calculation on the stable crystal models. The application provides a theoretical basis for high-performance application of single chirality carbon nanotubes.

The application discloses a cable surface defect monitoring method based on image recognition and relates to the technical field of industrial nondestructive testing, which comprises the following steps: performing two-dimensional Fourier transform on a visible light image of a cable surface, extracting a spatial frequency corresponding to a main peak of a frequency spectrum as a lattice base vector, and establishing a space-time crystal model; performing spatial frequency mapping in a reciprocal space of the space-time crystal model, and locating a boundary point of a Brillouin zone; analyzing eigenvalue distribution of a group representation matrix at the boundary point of the Brillouin zone, identifying a spatial coordinate position of a symmetry breaking point, and marking the symmetry breaking point as a potential defect area; based on an equivalent divergence distribution diagram, a three-dimensional defect morphology and a depth distribution, performing spatial trajectory tracking on the identified symmetry breaking point, screening out isolated abnormal points caused by transient interference, and outputting a monitoring report. The application establishes a mapping relationship between a divergence value in the equivalent divergence distribution diagram and a defect depth through a Poisson equation, and realizes inversion of the three-dimensional morphology and the depth distribution of the potential defect area.

The present invention provides a microwave transmission controller based on double semi-quasi-Dirac points and a preparation method, which relates to the fields of wireless communication technology and photonic crystal physics technology. The controller includes a plurality of three-dimensional anisotropic photonic crystal model lattice units arranged in an array, and the controller is a rectangular parallelepiped, wherein the three-dimensional anisotropic photonic crystal has two semi-quasi-Dirac points at the same time. The controller designed by the present invention can realize anisotropic transmission of electromagnetic waves at a frequency of 10GHz. The present invention can adjust the central operating frequency by changing the geometric parameters and electromagnetic parameters of the photonic crystal. The present invention can adjust the direction of anisotropic transmission of electromagnetic waves by rotating the direction of the photonic crystal. When the electromagnetic wave is incident along the Z direction, the controller designed by the present invention can obtain a high transmission result at a small angle regardless of whether the electric field is fixed along the X direction or the magnetic field is fixed along the Y direction.

1. Name of the Design Product: Invisible Fan Light (Mingyue Crystal Model). 2. Use of the Design Product: Used as an indoor lighting fixture with a fan function. 3. Design Key Points of the Design Product: Lies in the shape. 4. Picture or Photograph that Best Illustrates the Design Key Points: Stereogram.

The invention provides an aluminum foil surface oxide dielectric constant calculation method and system, and the method comprises the steps: simulating the surface reaction of aluminum and water through reaction molecular dynamics, calculating the radial distribution function of the surface of a model after the reaction reaches equilibrium, and carrying out the systematic comparison of the radial distribution function with a known oxide structure model in a standard crystallography database. A known crystal model highly matched with the structural characteristics of a simulated product is screened out, complete crystallographic parameters of the model are extracted, and the dielectric constant of a corresponding substance is solved by using a first principle. According to the method, cross-scale connection from a surface reaction process to dielectric property calculation is realized, and the accuracy of dielectric constant calculation is improved; the problems of performance uncertainty and the like of oxidation films generated by the aluminum foil in different traditional formation processes are solved, and a new solution is provided for preparation of high-performance electronic information materials.

The invention provides an aluminum / aluminum-based brazing filler metal / high-nitrogen steel interface bonding performance prediction method, which comprises the following steps: constructing a plurality of crystal structure models based on an aluminum unit cell crystal model and an iron unit cell crystal model, and determining a segmentation mode corresponding to each crystal structure model, segmenting the corresponding crystal structure model based on different segmentation modes to obtain a plurality of segmented crystal structure models, and constructing an aluminum-first aluminum-based brazing filler metal-high nitrogen steel interface composite model based on a target aluminum unit cell crystal face, a target aluminum-based brazing filler metal crystal face and a target high nitrogen steel crystal face; adjusting the aluminum-first aluminum-based brazing filler metal-high nitrogen steel interface composite model on the basis of various second aluminum-based brazing filler metal components to obtain an aluminum-second aluminum-based brazing filler metal-high nitrogen steel interface composite model, and evaluating the bonding performance of the two interface composite models to obtain a bonding performance evaluation result. The first aluminum-based brazing filler metal or the second aluminum-based brazing filler metal with the bonding performance evaluation result meeting the preset screening condition is the target aluminum-based brazing filler metal.

1. Name of the design product: Charging pile (intelligent crystal model). 2. Use of the design product: For charging automobiles. 3. Design key points of the design product: Lies in the shape. 4. Picture or photograph that best shows the design key points: Perspective view. 5. The top view is shown in the perspective view, so the top view is omitted. 6. Other circumstances that need to be explained: Other explanation: Part A is marked as made of transparent material.

The utility model relates to the technical field of medical treatment, and discloses a measuring tool ruler for eye endoscopic correction surgery teaching, which comprises a disc main ruler, outer scales and inner scales are arranged at the upper end of the disc main ruler, a marking ruler is arranged at the upper end of the disc main ruler, a gasket is arranged at the upper end of the marking ruler, and a fixer is arranged at the upper end of the gasket. According to the measuring tool ruler for teaching the eye endoscopic correction surgery, the disc main ruler, the marking ruler and the crystal model are arranged, the central axis of the crystal model is aligned with the central axis of the marking ruler, and the actually needed rotation angle of the crystal model is measured by rotating the marking ruler and observing the included angle between the disc main ruler and the marking ruler; the problem that in existing clinical teaching, included angle measurement of an accurate number cannot be obtained by rotating a solid crystal model is solved, meanwhile, the problem that actual teaching is abstract in teaching, and an accurate position cannot be obtained through measurement in a concrete mode is solved, and therefore the teaching quality is improved.

This invention relates to the field of inorganic molecular crystal technology, specifically a first-principles screening method for inorganic molecular crystal gate dielectrics, comprising the following steps: constructing a potential cage-like molecular crystal model; optimizing the structure of the cage-like molecular crystal model to find the most stable configuration; calculating the static dielectric constant of the most stable configuration, including contributions from ions and electrons; and calculating the electronic structure of the most stable configuration to obtain the material's band structure, band gap, density of states distribution, and electronic localization function. This invention, through first-principles calculations and the introduction of new evaluation indicators, rapidly and accurately screens materials with cage-like IMCs that possess gate dielectric application performance. Compared to the numerous steps involved in experimental preparation and testing, this method is fast and convenient, effectively guiding targeted experiments and improving the efficiency of new material development.

The invention discloses a high-entropy ceramic laser protective coating and a design method thereof, and belongs to the technical field of laser protection, the chemical formula of the high-entropy ceramic protective coating is (Hf < x > Nb < 0.2 > Ti < 0.2 > Zr < 0.2 > Ta < 0.4-x >) C, x belongs to (0, 0.4), and the design method comprises the following steps: S1, adopting a special quasi-random structure method to construct crystal models of different element molar ratios for the high-entropy ceramic protective coating; s2, adopting a Monkhorst-Pack scheme to generate a plurality of groups of K-point grids for the crystal model, and determining an optimal K-point grid; s3, geometric optimization is carried out on the crystal model structure by adopting a density functional theory, and the crystal model structure with the lowest energy is determined; and S4, judging the stability of the crystal model structure, calculating the characteristics of the crystal model structure, and determining the final high-entropy ceramic laser protective coating. According to the method, through accurate K-point grid generation, comprehensive structure optimization, comprehensive characteristic evaluation and the like, the microstructure of the material is accurately predicted and adjusted to meet specific mechanical property indexes, the practicability and reliability of the material are ensured, and optimization of a laser protective coating scheme is achieved.