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39 results about "Crystal model" patented technology

A crystal model is used in teaching crystallography to get acquainted with the morphology of crystals. Models are ideal to learn recognizing symmetry elements in crystals.

2-(3-cyano-4-isobuoxy phenyl)4-methyl-5-thiazole aminic acid crystal and preparation method thereof

The present invention discloses two crystal models and the preparation method of the anti-hyperuricemia drug 2-(3-ayano-4-isobuoxy phenyl)-4-methyl-5- thiazole acid. The preparation method of the crystal models commonly uses the low-toxicity ethanol, ethyl acetate or acetone as the solvent; the safety is relatively high. In addition, the hygroscopicity of the two crystal models is low in the high-humidity environment and the two crystal models are suitable for the steady pharmaceutical preparation.
Owner:SHANGHAI INST OF PHARMA IND CO LTD +1

FEAP-based construction method of three-dimensional polycrystalline microstructure material model

The invention discloses a method for constructing a three-dimensional polycrystalline microstructure material model based on FEAP, which comprises the following steps: pre-texturing a three-dimensional polycrystalline Voronoi geometric model; The inp file is translated into input file under the FEAP software, and the 3D polycrystalline microstructure is modeled geometrically. Based on Fortran program running platform, UMAT, the user material subprogram of St. Venant Kirchhoff crystal model and crystal elasto-plastic model, is added to the model library of FEAP software, and is integrated withFEAP to obtain the material model of three-dimensional polycrystalline microstructure. The mechanical model of three-dimensional polycrystalline microstructure is obtained by assigning different crystal orientation to different grains. The validity of UMAT is verified by finite element mechanical simulation. The invention completes the compilation of the user material subprogram UMAT of the two material models and carries out the validity verification, which provides the theoretical basis for the homogenization research of the polycrystalline material.
Owner:XIDIAN UNIV

Hexagonal sheet-like barium ferrite magnetic nanometer powder preparation method

A preparing method of hexagonal piece barium ferrite nanometer magnetic powder includes: the predecessor body composed with the mixture of powdered BaCO3 and FeO(OH) powder the fineness of which belongs to nanometer is burnt for hexagonal piece barium ferrite nanometer magnetic powder. The optimal fineness of powered BaCO3 is nanometer and optimal nanometer FeO(OH) powder is the spindly FeO(OH) powder. The invention is suitable for application of perpendicular magnetic recording medium of high density and microwave absorber. The invention has the outstanding advantages as follows: well energy conservation effect for low calcinations heat and short calcinations time; high purity and good crystal model; simple process, low level demand for production facility, that is suitable for mass production in industry.
Owner:INST OF METAL RESEARCH - CHINESE ACAD OF SCI

Multi-crystal integrated attenuated total reflection accessory of infrared spectroscopy

The invention discloses a multi-crystal integrated attenuated total reflection accessory of an infrared spectroscopy. The attenuated total reflection accessory includes an accessory chamber body and a sample fixing pressing head. The accessory chamber body is hollow, the top surface of the accessory chamber body is parallel to the bottom surface of the accessory chamber body, the side surface of the accessory chamber body is provided with a light channel parallel to the bottom surface of the accessory chamber body, and the top surface of the accessory chamber body is provided with a light transmission hole penetrating through the top surface of the accessory chamber body; the light channel arranged under the light transmission hole is provided with a first infrared reflective mirror and a second infrared reflective mirror, the sample fixing pressing head is arranged above the light transmission hole, and a sample table is arranged between the sample fixing pressing head and the light transmission hole; the sample table is arranged on the top surface of the accessory chamber body through a rotatable pedestal, and the periphery of the sample table is uniformly provided with crystals. When various crystal models are required to test an analyzed sample, sample analysis can be carried out with quick switch of the crystals but without dismounting of the sample table. The multi-crystal integrated attenuated total reflection accessory of the infrared spectroscopy improves the analysis efficiency, and simultaneously avoids the problems of malfunctions of the sample table and the reduction of stability which are caused by frequently dismounting.
Owner:XIAN MODERN CHEM RES INST

M-crystal system of adefovir dipivoxil ester and preparation method and medicine application

The present invention provides a novel adefovir dipivoxil crystal model which is of easy preparation method, convenient operation, high efficiency and high purity. Adefovir dipivoxil is dissolved in a certain amount of dichloromethane at certain temperature, and then is crystallized to get M crystal model. The M crystal model of the present invention then experiences X-radial diffraction, infrared absorption spectrum detection through KBr swuash method to measure the thermal dereference analysis (DSC) as well as other examinations. The M crystal model is determined to be a crystal shape of adefovir dipivoxil. The present invention also relates to the application of the novel crystal model in the drugs.
Owner:FUJIAN COSUNTER PHARMA CO LTD

Design method of all-optical wavelength converter for segmental QPM (quasi-phase-matched) crystals

ActiveCN104460175AHigh and flat wavelength conversion efficiencyNon-linear opticsConvertersFrequency generation
The invention discloses a design method of an all-optical wavelength converter for segmental QPM (quasi-phase-matched) crystals. The design method includes at the premise that constraint conditions of segmental PPLN (periodic poling LiNbO 3) of an all-optical wavelength conversion plan based on bi-pass configuration cascading SHG (second harmonic generation) and DFG (difference frequency generation) has given, searching structure parameters of the segmental PPLN under different temperatures as the constraint conditions are met; determining a relation between the structure parameters and temperature changes; determining a design parameter of a wavelength converter of the segmental PPLN according to the relation and a working temperature of the all-optical wavelength converter. During the design of the all-optical wavelength converter, influence of the temperature changes to conversion property is fully considered, and a structure parameter of a broadband wavelength converter is designed in the design method, in this way, a high and smooth wavelength conversion efficiency is kept for the wavelength converter at the operating temperature, and wavelength conversion band width is greatly expanded.
Owner:NORTH CHINA ELECTRIC POWER UNIV (BAODING)

Two-dimensional plasma photonic crystal band gap control method

The invention discloses a two-dimensional plasma photonic crystal band gap control method, which comprises the steps of establishing a two-dimensional plasma photonic crystal model and obtaining the magnitude of the band gap of a two-dimensional plasma photonic crystal by using the reflection coefficient of the model; and expressing plasma frequency by using a Gaussian pulse function, and adjusting and controlling the magnitude of the band gap of the two-dimensional plasma photonic crystal through the variation of the expression of the Gaussian pulse function. By adopting the technical scheme provided by the invention, the distribution of the model is not required to be changed, the control of the band gap of the two-dimensional plasma photonic crystal is realized by changing the magnitude of the plasma frequency, the control method is simple, easy and direct and the requirement on the model is low. The two-dimensional plasma photonic crystal band gap control method is applicable to the adjustment and the control of the band gap of the plasma photonic crystal under the situation of high frequency.
Owner:JIANGSU UNIV

Simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material

The invention discloses a simulation method for researching characteristics of cubic zirconium oxide doped Y and Nb composite material. A first principle based on a density functional theory is adopted. ZrO2 is taken as a matrix. Y and Nb doping of specific transition elements is carried out on the ZrO2. A rough model is established firstly, a stable crystal model is constructed through calculation, the energy band structure, the wave division state density and the optical characteristics of the ZrO2 are calculated and analyzed, and the method is low in cost, easy to operate, high in accuracy,wide in application range and good in repeatability. According to the method, a Y and Nb co-doped stable composite model is constructed for the first time. Changes of energy bands before and after acomposite system are given, and the change rule is revealed to analyze the change reason.Meanwhile, the optical property of the composite system is calculated, and a theoretical basis is laid for developing novel multifunctional crystal materials.
Owner:YANGEN UNIV

Production method for purifying 2,5-di-tert-butyl hydroquinone

The present invention discloses a production method of purifying the 2, 5-two t-butyl hydroquinone; the 2, 5-two t-butyl hydroquinone is sent to be dried after being boiled in water with the traditional production method. The present invention is characterized in that the dried materials of the 2, 5-two t-butyl hydroquinone are respectively added with ethanol, phosphoric acid, zinc powder, and then the temperature is raised to be between 60 and 85 Celsius system; the temperature is kept for 30 to 60 minutes; the materials are pressed, filtered, cooled, crystallized, taken and mechanical centrifugally dried; then the materials are boiled in water, taken out and treated by rinsing with the hydrochloric acid of 30 to 36 percent; then the materials are taken out and centrifugal. After being dried by the fluidized bed, the qualified product can be made. The present invention lowers the phosphate and the compositions of insoluble impurities in the product; the content of the t-butyl hydroquinone in the 2, 5-two t-butyl hydroquinone is reduced to be less than or equal to 0.1 percent; the content of the hydroquinone is less than or equal to 0.05 percent; the content of the 2, 5-two t-butyl hydroquinone is as high as 99.5 percent. At the same time, the present invention changes the traditional oven into the fluidized bed for drying the materials, and avoids the defects of the caking, the hard breaking, and the inferior crystal model and so on.
Owner:YANCHENG JIEYANG FINE CHEM

Method for computing twin-crystal forming ability of solid solution materials

The invention belongs to the technical field of twin-crystals, and discloses a method for computing the twin-crystal forming ability of solid solution materials. The method for computing the twin-crystal forming ability of the solid solution materials includes computing interaction between solute atoms and key point general plant stacking faults by the aid of first-principle theory periodic super-crystal cell processes when the solute atoms are doped in a plurality of adjacent layers of atoms; computing influence of the solute atoms with different levels of concentration in magnesium solid solution on general plane stacking fault energy by the aid of uniform distribution models; computing influence of the solute atoms with the different levels of concentration on the twin-crystal forming ability of the magnesium solid solution by the aid of crystal boundary induction twin-crystal models to obtain results which perfectly conform to experimental results. The method has the advantages that elements with the optimal influence on the twin-crystal forming ability of metal can be quickly and accurately found out, accordingly, the cost of experimental research can be saved, and theoretical guidance with significance on improving high-toughness alloy materials can be obtained.
Owner:HUNAN UNIV

Method for improving multi-value storage characteristic of In2Se3 phase change material

InactiveCN111785831AImprove resistivity contrastStable and reliable multi-value storageElectrical apparatusDigital storageOctahedronChemical physics
The invention discloses a method for improving the multi-value storage characteristic of an In2Se3 phase change material. The method comprises the following steps: constructing crystal models of an alpha phase and a beta phase of In2Se3; respectively replacing tetrahedral In atoms and octahedral In atoms in the alpha phase with Sc in proportion to form an alpha-phase tetrahedral doping system model and an octahedral doping system model; replacing the octahedral In atoms in the beta phase with Sc in proportion to form a beta-phase octahedral doping system model; establishing models of elementalIn and elemental Sc; optimizing the model; calculating the doping formation energy of the alpha phase and the beta phase; calculating the total energy, the state density, the energy band structure and the elastic constant of the optimization model; calculating the electrical conductivity and the electronic thermal conductivity; calculating the relationship between the lattice thermal conductivityand the temperature; and comparing the thermal conductivity and the electrical conductivity before and after doping to obtain the phase change material with better performance. Metal elements meetinga certain condition are doped into the metal oxide, so the storage performance of the metal oxide can be improved.
Owner:WUHAN UNIV OF TECH

Device, system, method and program for producing fragment model

A device for creating a fragment model from a crystal model is equipped with a division position identifying section adapted for identifying multiple division atom pairs for multiple atoms contained in the crystal model. The atoms in the division atom pairs are contained in different fragment models. The device is additionally equipped with a model creating section adapted for identifying each of multiple atom groups each composed of atoms bonded to each other in the crystal model and for creating fragment models respectively corresponding to the identified atom groups.
Owner:MIZUHO RES & TECH LTD +1

Method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure

The invention discloses a method for predicting photoelectric characteristics of Sr, Ba, La and Er doped c-ZrO2 under high pressure. The method comprises the following steps of firstly, crushing a ZrO2 experimental sample into powder with the particle size of 1-10,000 nm; using x-ray powder diffraction for obtaining diffraction spectral lines; finely trimming the diffraction spectral line, and analyzing to obtain the original data of the unit cell; establishing a rough model, calculating and constructing a stable crystal model through a first principle; calculating the energy band structure, the wave splitting state density and the optical characteristics under different pressures, so that the structural stability of the material under high pressure can be predicted from the obtained dataor spectral lines; according to the characteristics of electron excitation and transition characteristics, color development, excited light and the like, the theoretical guidance is provided for the design of a storage device, a fire-resistant nuclear material and a sensing material working under high pressure, the problem that the precision of an atom scale cannot be reached by an experimental means at present is solved, and the pressure problem difficult to realize in an experimental environment at present is solved.
Owner:YANGEN UNIV

Multi-scale modeling method of gradient nano twin crystal

The invention discloses a multi-scale modeling method for gradient nano twin crystals. The multi-scale modeling method comprises the following steps: constructing a cellular cube model of a crystal; constructing a mirror symmetry model of the cellular cube model, and combining atomic coordinate files of the two to construct a twin crystal model; taking the Y-axis coordinate value of the center atom of the twin boundary of the twin crystal model as a fixed intermediate value, performing interval division on the Y-axis coordinate values of all atoms in the atom coordinate file of the twin crystal model, and deleting all atoms outside the interval to obtain three twin crystal models with different lengths along the Y axis; taking the three twin crystal models with different lengths and the central point coordinate file of each orientation grain structure as seed points to generate three nano twin crystal models with different twin crystal densities; and obtaining a gradient nano-twin crystal atomic structure model for the three nano-twin crystal models with different twin crystal densities by adopting crystal grain selective deletion and model splicing modes.
Owner:XI AN JIAOTONG UNIV

Method for determining magnetic type of hexagonal crystal system metal oxide by utilizing computer

The invention relates to a method for determining a magnetic type of a hexagonal crystal system metal oxide by utilizing a computer. The method belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. The method utilizes a Visualizer module of MS software to construct a crystal model based on lattice parameters of hexagonal crystal system metaloxidation; converting an original unit cell into a rhombohedral lattice primitive cell by utilizing Symmetry in a Build function of the Visualizer module of the software; setting magnetic propertiesand magnetic moment for metal atoms in the lattice along a diagonal of a formal spin in electronic configuration by utilizing a Modify function of the Visualizer module of the software; performing quantum mechanics structure optimization processing by utilizing a Geometry Optimization function in a Dmol3 module of the MS software, and calculating energy of the metal oxide with different magnetic properties by using an Energy function in the Dmol3 module; and finally comparing the energy under different magnetic conditions by utilizing the Visualizer module of the MS software, and determining the magnetic type of the hexagonal crystal system metal oxide. The method disclosed by the invention has the advantages of rapid computing, simple operation, low equipment requirement, wide measurementrange and high precision.
Owner:KUNMING UNIV OF SCI & TECH

Fast transient circuit simulation of electronic circuits including a crystal

The simulation of the output of a crystal circuit is greatly accelerated to steady state by altering the conventional model of a physical crystal to include a constant current source. The constant current source has an oscillating output which is temporarily inserted into the simulated circuit by driving current for only a certain length of time, e.g., for only once cycle of a frequency chosen to correspond to the resonant frequency of the crystal being modeled. The output current of the current source is thereafter forced to zero to effectively remove it from the simulated circuit. The peak current amplitude of the current source is initially selected based on parameters of the crystal being modeled, and estimated by formula, then empirically adjusted if necessary to obtain fast simulation results of the crystal circuit to a steady state. A look-up table can be implemented in SPICE or any other circuit simulation tool to implement the current source in the crystal model.
Owner:BELL SEMICON LLC

Method for screening and matching insulating and heat-insulating material and nano-crystalline metal material in nano current channel layer

The invention discloses a method for screening and matching an insulating and heat-insulating material and a nano-crystalline metal material in a nano current channel layer. The method comprises the following steps: determining the insulating and heat-insulating material according to a material selection principle; establishing a crystal model according to the insulating material, heating the crystal model to melt the crystal model, cooling the crystal model to a preset first temperature, and operating the crystal model for a preset first time to obtain an amorphous model; calculating the formation energy, mean square displacement and radial distribution function of selected nano current channel material atoms in the model according to the amorphous model; and screening a material suitable for growing and gathering in the insulating and heat-insulating material according to the formation energy, the mean square displacement and the radial distribution function. The nano current channel layer prepared from the material screened by the method is an insulating layer containing metal nano crystal grains penetrating through the film thickness of the nano current channel layer, and the current only flows between the electrode layer and the phase change layer through a nano current channel formed by the metal nano crystal grains; and the power consumption of the phase-change memory can be obviously reduced.
Owner:HUAZHONG UNIV OF SCI & TECH

Method for detecting ultra-high-purity germanium single crystal < 100 > crystal orientation defect

The invention discloses a method for detecting a ultra-high-purity germanium single crystal < 100 > crystal orientation defect. The method comprises the following steps: step 1, taking wafers: taking single crystal wafers from two ends of a crystal section with qualified purity of the ultra-high-purity germanium single crystals, and milling and grinding single surfaces of the single crystal wafers to be flat and smooth; step 2, preparing a corrosive liquid; step 3, corroding the single crystal wafers; step 4, carrying out cleaning and blow-drying; step 5, detection: firstly observing whether the surface of the single crystal wafer has defects, and if so, determining which defect is a discoid pit, a coefficient structure body and a mosaic structure by using a metallographic microscope; and carrying out dislocation detection on the single crystal wafers; and step 6, obtaining a defect graph: marking the defects of the crystal model, the discoid pit, the coefficient structure body, the mosaic structure, the dislocation density of the detection point and the dislocation density EPD of the single crystal wafer on the defect drawing. The defect graph obtained through the method is composed of the dislocation density, the discoid pit, the coefficient structural body and the mosaic structure, and the defect type, the distribution condition and the numerical value of the single crystal wafer can be visually seen.
Owner:安徽光智科技有限公司

Preparing method for nanometer powder of synthetic metal ET salt

Metal ET salt nanopowders and their manufacture method are disclosed. A process is carried out by: re-depositing to dispensing compounds, dissolving electric charge transfer salt with ET as electron donor, which is obtained by chemical oxidation and electrochemical method, in a solvent, dispersing in another solvent or solution supersonically, and drying to get nano crystals. The method is simple. Surfactants or polymers are used to prevent agglomeration. Their sizes are between 20-100 nm without agglomeration. They can directly disperse and deposit to form metallic solution, so as to predetermine compositions and crystal models of nano-granules.
Owner:SHANDONG UNIV

Crystal LED shadow sand table

InactiveCN103247240ASolve the problem that other systems need to be matched with the displayEasy to replaceEducational modelsIdentification meansComputer scienceCrystal model
The invention relates to a crystal LED shadow sand table which comprises a fixing support frame and an LED screen. The fixing support frame is of a middle hollowed-out frame structure, the LED screen is mounted on the fixing support frame and covered with white transparent glass, and white transparent crystal models are displayed on the white transparent glass. Model show and model introduction are combined together, different films are played on the LED screen, the models can be represented by matching different colors with different film and television effects and can be distinctively showed, and a crystal building model on a glass base plate is easily replaced.
Owner:苏州和氏设计营造股份有限公司

Drying granulation method of potassium sorbate granules

The invention discloses a dry granulation method for potassium sorbate granules in the field of compound granulation, comprising raw material preparation, raw material heating, raw material cooling, granulation agglomeration, extrusion granulation, surface drying and particle polishing process. The method above comprises the following steps: S1: raw material preparation: sorbic acid, potassium carbonate and ethanol are put into the reaction kettle to form potassium sorbate solution for standby use; S2: raw material is heated: S3:raw material is cooled ; S4: granule agglomeration: S5: extrusion granulation: the raw materials are put into the extrusion granulator to form particles; S6: surface drying: S7: particle polishing: through the drying method, the invention will dry the water inside the potassium sorbate granule , which can well control the internal moisture content. The prepared potassium sorbate granule is with good crystal model,in stable structure and free from the agglomeration .The production process is simple and suitable for large-scale use of the plant.
Owner:NANTONG ALCHEMY BIOTECH DEV

2-(3-cyano-4-isobuoxy phenyl)4-methyl-5-thiazole aminic acid crystal and preparation method thereof

The present invention discloses two crystal models and the preparation method of the anti-hyperuricemia drug 2-(3-ayano-4-isobuoxy phenyl)-4-methyl-5- thiazole acid. The preparation method of the crystal models commonly uses the low-toxicity ethanol, ethyl acetate or acetone as the solvent; the safety is relatively high. In addition, the hygroscopicity of the two crystal models is low in the high-humidity environment and the two crystal models are suitable for the steady pharmaceutical preparation.
Owner:SHANGHAI INST OF PHARMA IND CO LTD +1

Method for generating stratified rock-containing mineral crystal model

The invention relates to the field of rock stratification, in particular to a method for generating a stratified rock-containing mineral crystal model, which realizes rapid simulation of a randomly distributed stratified structure consisting of mineral crystals, greatly reduces the number of particles in a calculation model and improves the calculation efficiency. According to the technical scheme, the method comprises the steps of conducting structural observation and statistics on mineral crystals containing stratified rocks, determining the types, the particle sizes and the content of the mineral crystals, and meanwhile determining the width of the stratified structure of the mineral crystals, the distribution rule of the stratified structure and the spatial distribution characteristics of the stratified structure; generating a single block in a specified area according to observation and statistics results; dividing the single block into a stratified area and a non-stratified area, and generating a first mineral crystal model according to the mineral crystal particle size of the stratified area; and generating a second mineral crystal model according to the maximum particle size of the mineral crystals in the non-stratified area. The method is suitable for rapidly simulating the stratified rock structure which is randomly distributed and composed of mineral crystals.
Owner:POWERCHINA CHENGDU ENG

A method for determining the magnetic type of hexagonal metal oxides by computer

The invention relates to a method for determining a magnetic type of a hexagonal crystal system metal oxide by utilizing a computer. The method belongs to the technical field of quantitative structure-activity relationship for ecological risk assessment. The method utilizes a Visualizer module of MS software to construct a crystal model based on lattice parameters of hexagonal crystal system metaloxidation; converting an original unit cell into a rhombohedral lattice primitive cell by utilizing Symmetry in a Build function of the Visualizer module of the software; setting magnetic propertiesand magnetic moment for metal atoms in the lattice along a diagonal of a formal spin in electronic configuration by utilizing a Modify function of the Visualizer module of the software; performing quantum mechanics structure optimization processing by utilizing a Geometry Optimization function in a Dmol3 module of the MS software, and calculating energy of the metal oxide with different magnetic properties by using an Energy function in the Dmol3 module; and finally comparing the energy under different magnetic conditions by utilizing the Visualizer module of the MS software, and determining the magnetic type of the hexagonal crystal system metal oxide. The method disclosed by the invention has the advantages of rapid computing, simple operation, low equipment requirement, wide measurementrange and high precision.
Owner:KUNMING UNIV OF SCI & TECH

A multi-crystal integrated infrared spectrum attenuated total reflection accessory

The invention discloses a multi-crystal integrated attenuated total reflection accessory of an infrared spectroscopy. The attenuated total reflection accessory includes an accessory chamber body and a sample fixing pressing head. The accessory chamber body is hollow, the top surface of the accessory chamber body is parallel to the bottom surface of the accessory chamber body, the side surface of the accessory chamber body is provided with a light channel parallel to the bottom surface of the accessory chamber body, and the top surface of the accessory chamber body is provided with a light transmission hole penetrating through the top surface of the accessory chamber body; the light channel arranged under the light transmission hole is provided with a first infrared reflective mirror and a second infrared reflective mirror, the sample fixing pressing head is arranged above the light transmission hole, and a sample table is arranged between the sample fixing pressing head and the light transmission hole; the sample table is arranged on the top surface of the accessory chamber body through a rotatable pedestal, and the periphery of the sample table is uniformly provided with crystals. When various crystal models are required to test an analyzed sample, sample analysis can be carried out with quick switch of the crystals but without dismounting of the sample table. The multi-crystal integrated attenuated total reflection accessory of the infrared spectroscopy improves the analysis efficiency, and simultaneously avoids the problems of malfunctions of the sample table and the reduction of stability which are caused by frequently dismounting.
Owner:XIAN MODERN CHEM RES INST

System and method for modeling and correcting frequency of quartz crystal oscillator

A method and system for generating a crystal model for a test product including a crystal oscillator are herein disclosed. The method includes the steps: measuring a first temperature of the test product and measuring a first frequency error of the crystal oscillator at a first calibration point during a product testing process, measuring a second temperature of the test product and measuring a second frequency error of the crystal oscillator at a second calibration point during the product testing process, estimating two parameters from the first temperature, first frequency error, second temperature, and second frequency error, and determining a 3rd order polynomial for the crystal model based on the two parameters.
Owner:SAMSUNG ELECTRONICS CO LTD

Automatic acquisition and processing method and system for high-throughput material calculation data

The invention relates to a high-throughput material calculation data automatic acquisition and processing method and system, and the system comprises an acquisition module which is used for acquiring data and transmitting the data to a processing module; the processing module is used for constructing an optimal target material crystal model; the calculation module is used for calculating to obtain first principle data of the target material; the judgment module is used for judging whether the data source of the first principle calculation result is a plurality of calculation processes or not; the analysis module is used for carrying out reliability analysis; the central control module is connected with the acquisition module, the calculation module, the judgment module and the analysis module, the physical and chemical property data, obtained by the central control module, of the target material is unreliable, the central control module adjusts modeling parameters of the target material, and the physical and chemical property data, obtained by the central control module, of the target material is inaccurate. And the central control module adjusts the physical and chemical property data of the target material.
Owner:NANJING UNIV OF POSTS & TELECOMM
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