27 results about "Crystal model" patented technology

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 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 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 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 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 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 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 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.

A Ti2AlNb alloy composition optimization method based on first principle and phase diagram calculation relates to the first principle field, in particular to a Ti2AlNb alloy design method based on first principle and phase diagram calculation. In order to solve the problem of Ti2AlNb alloy composition optimization, the alloying elements of Ti2AlNb alloy are screened through Materials Studio and Thermo-Calc software, and then the composition of Ti2AlNb alloy is designed. Method: constructing a crystal model, alloying and doping the crystal model, calculating the electronic structure and mechanical properties of the crystal model before and after doping, screening the Ti2AlNb alloy system with better performance, and calculating the phase diagram of the screened Ti2AlNb alloy system. The application predicts and screens the alloying elements of Ti2AlNb alloy through material calculation method, and then designs the composition of Ti2AlNb alloy, which has certain theoretical guiding role for the alloying experiment of Ti2AlNb alloy, and helps to speed up the practical application of Ti2AlNb alloy alloying.

The application relates to a kind of polycrystal plastic finite element simulation method and device, wherein, method includes: using polycrystal model to obtain original file;File is imported into first preset script and is run, and first file is generated according to numbering and actual crystal orientation;First file is imported into preset program, and second file is obtained according to the polycrystal model of cohesive grain boundary element;Second file is imported into second preset script and is run, and complete polycrystal model is obtained;Complete polycrystal model is imported into finite element software, and polycrystal plastic finite element model containing cohesive grain boundary element and grid is generated;At least one mechanical behavior in polycrystal plastic finite element model is calculated by calling crystal plasticity subroutine;The crack crystal plasticity of the complete polycrystal model is simulated and calculated.Thereby, the problems that the related art less considers the back stress influence of cyclic load and the grain boundary damage, the finite element result exists error, the accuracy and reliability of finite element simulation are reduced and the like are solved.

This can improve the accuracy of analyzing the properties of materials that form crystals. [Solution] The diagram creation apparatus according to the present invention has a diagram creation unit that creates a diagram showing the relationship between the separation distance between a first substrate made of one compound and a second substrate made of the other compound, and the total force applied to the atoms constituting the interface between the pair of substrates, in a crystal model in which substrates made of a pair of compounds that form a pair of crystals are stacked. The diagram creation unit moves the second substrate away from the first substrate by a predetermined distance, fixes the movement of atomic groups that do not affect the adhesion of the interface between the pair of substrates, optimizes the atomic groups that affect the adhesion of the interface between the pair of substrates, releases the fixing of atomic groups that do not affect the adhesion of the interface between the pair of substrates in the optimized crystal model, calculates the total value, and repeats the process from moving the second substrate to calculating the total value until the first substrate and the second substrate are separated, and creates a diagram plotting the total value for each separation distance.

This invention belongs to the field of computational chemistry of energetic materials, specifically relating to a method for evaluating the stability of substances based on the decomposition of initial bonds in the molecular crystal of energetic compounds. This method addresses the technical problems that the "bond energy method" is not applicable to molecular crystal models, and the "bond order method" cannot compare the stability of compounds laterally. By calculating the energy levels of chemical bonds within the molecular crystal of energetic compounds, this invention can both vertically compare the strength of all chemical bonds in the system to determine the initial bonds to decompose, and horizontally compare the energy levels of the initial bonds decomposed in different energetic compounds to determine the stability of the substances, thus overcoming the shortcomings of the existing "bond order method."

The application discloses a kind of shape memory alloy point defects and magnetic configuration Synergistic control method, belong to new material technical field, it is related to a kind of calculation simulation method based on density functional theory.The application first constructs the crystal structure of shape memory alloy containing point defects in parent phase by Materials Studio software, with the aid of vaspkit software under Linux system, its file type is changed into.vasp format.Point defect and magnetic configuration are synergistically controlled in the constraint condition, the formation energy of ferromagnetic and ferrimagnetic structure is quantified respectively, and the physical properties of the final product are predicted by the tetragonal distortion method.The application can accurately design the alloy defect type at atomic scale, determine the optimal crystal configuration of point defects, and clarify the root cause of the influence of point defects on the stability of parent phase from the perspective of electronic state density, thereby achieving the purpose of accurately controlling the physical properties of alloy.

The application discloses a method for determining an electroplasticity parameter and a method for improving high-cycle fatigue performance of a component, and belongs to the technical field of material processing. The method comprises the following steps: pre-deforming a metal component sample to obtain measured grain structure and measured microstructure after pre-deformation treatment; establishing a crystal model identical to the measured grain structure and the measured microstructure by simulation; simulating the results of electroplasticity treatment of the crystal model by a plurality of pulse current parameters; screening a plurality of pulse current parameters meeting the conditions by simulation; and further performing a real test on the metal component sample after pre-deformation treatment by using the screened plurality of pulse current parameters, so as to screen again by using the test method to obtain optimal pulse current parameters. The method can improve the high-cycle fatigue performance of the metal component by eliminating micro stress concentration without affecting the service performance of the metal component under actual working conditions.

The present application provides a method for predicting the behavior of a high-nitrogen non-magnetic steel / ceramic heterogeneous brazing interface, the method comprising: constructing a brazing alloy crystal model and a ceramic crystal model based on brazing alloy crystal model parameters and ceramic crystal model parameters, determining cutting surfaces corresponding to the ceramic crystal model and the brazing alloy crystal model respectively, and obtaining a ceramic surface model and a brazing alloy surface model based on the cutting surfaces, performing a convergence test on the atomic layer of the surface model, determining a target ceramic surface model and a target brazing alloy surface model, constructing a ceramic-brazing alloy interface model based on the target ceramic surface model and the target brazing alloy surface model, structurally optimizing the ceramic-brazing alloy interface model, performing substitutional doping on the optimized ceramic-brazing alloy interface model based on a plurality of second brazing alloy components to obtain a ceramic-brazing alloy doped interface model, comparing the interface behaviors of the ceramic-brazing alloy interface model and the ceramic-brazing alloy doped interface model in multiple dimensions, and determining a target brazing alloy based on the comparison results.

The application provides a modeling and thermal conductivity optimization method of a polymer material series-parallel half-crystal model. The method does not need to go through a complicated model conformation process, can better represent the related physical properties of the half-crystal polymer compared with a simple two-phase or three-phase series model, is simple to handle, has wide process applicability, and meets the model design requirements of various types of half-crystal polymers. Meanwhile, a processing method for further improving the thermal conductivity of the half-crystal polymer model by using an electric field is provided. Compared with directly applying an external force to cause the polymer to produce strain and then improve the thermal conductivity, the method can better obtain a polymer material with excellent thermal conductivity performance on the premise of ensuring the mechanical properties of the material. The application constructs a polymer model at a microscale, reduces experimental costs, fully utilizes the method of molecular dynamics to explore the influencing factors of the thermal conductivity of the polymer material, and improves the theoretical mechanism for preparing a high-performance heat spreader.

This invention discloses a method for constructing a fully atomic numerical model of hydrated calcium silicate (C-S-H), which overcomes the anisotropy limitations of traditional crystal models caused by their ordered layered structure. The process includes: constructing a prepolymer model composed of tricalcium silicate / dicalcium silicate / water molecules based on molecular dynamics; optimizing the molecular configuration to correct the Dreiding force field based on density functional theory; and constructing an amorphous C-S-H model with a three-dimensional continuous, randomly cross-linked network structure by controlling the stepwise polymerization of silicon-oxygen tetrahedra through a Perl cross-linking program based on the C-S-H hydration reaction process. This model reproduces the amorphous characteristics and macroscopic isotropy of C-S-H gel. This invention provides a numerical model foundation closer to the real state of matter for exploring the microstructure and performance regulation of cement-based materials at the atomic scale, and provides theoretical support for revealing the cement hydration process and its intrinsic mechanism.

The invention discloses a method for predicting the inhibition effect of doped elements on cracks of a diamond / titanium connection interface based on a first principle. The method comprises the following steps: constructing a crystal model of diamond and nickel-based brazing filler metal; segmenting the crystal model, and carrying out a Z-axis atomic layer number convergence test; interface models of different positions are constructed, and a clean interface with the best bonding performance is calculated; and doping the clean interface by adopting different elements, respectively calculating charge density, differential charge density and state density data of the clean interface and the doped interface, and carrying out comparative analysis. According to the method, the interface model charge density, the differential charge density and the state density can be analyzed from the atomic scale in combination with inter-atomic bonding information, the effect prediction of the doped elements is completed within a short time, the long experimental period of guiding design from design to implementation to brazing interface characterization of traditional brazing filler metal is avoided, and the method has the advantages of being simple in structure, convenient to operate and high in practicability. The cost is saved while the research period is greatly shortened, and resource waste is avoided.