14 results about "Crystal model" patented technology

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.

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 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 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.

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.

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.