39 results about "Crystal model" patented technology

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.