50 results about "Valence electron" patented technology

The invention belongs to the technical field of battery materials, and provides a doped sulfide solid electrolyte and a preparation method and application thereof, the doped sulfide solid electrolyte comprises an oxide containing a metal element A as a dopant; the atomic valence electron layer of A is fully filled with soft acid elements; in the doped sulfide solid electrolyte, the valence state of A does not exceed + 3. By doping the oxide of specific A, the soft acid element A is more easily and preferentially combined with the soft alkali S < 2-> to replace P and form an A-S covalent bond with polarity higher than that of P-S, so that the air stability of the sulfide solid electrolyte is improved, and the hydrolysis of the sulfide electrolyte is effectively inhibited; meanwhile, the specific electron arrangement structure of the metal element A is fully filled with a valence electron layer, the stability is high, and the oxidation resistance of the sulfide solid electrolyte can be effectively improved. And A is in a relatively low valence state in the doped sulfide solid electrolyte, so that the influence of a high-valence metal doped element is avoided.

The invention belongs to the technical field of quantum functional materials, and particularly relates to an FCC structure Mo-based medium-entropy carbide superconducting material and a preparation method thereof. According to the method, Mo, Ir and C are ground and pressed into blocks according to the stoichiometric ratio, the Mo3Ir2C polycrystalline block of a face-centered cubic structure is synthesized in one step through electric arc melting, the superconducting transition temperature of the Mo3Ir2C polycrystalline block is 3.33 K, and the upper critical field of the Mo3Ir2C polycrystalline block is 2.53 T. Meanwhile, Pt is further used for partially replacing Ir to prepare Mo3IrPtC, the valence electron concentration is increased to 6.83 from 6.67, the superconducting performance is further optimized, the transformation temperature reaches 3.50 K, and the upper critical field is increased to 4.05 T. The material is a new member of the superconducting family, provides a platform for exploring the superconducting performance of the middle / high-entropy carbide in the face-centered cubic structure, can be used in the fields of electric power communication and the like, enriches related researches, and promotes the practical application of the middle / high-entropy superconductor.

The application discloses a high-strength and high-toughness as-cast multi-principal-element alloy and a preparation method thereof. The multi-principal-element alloy is composed of elements Al, Mo, Ta, Nb, Ti, Zr and Cr. Through steps of preparing materials, preparing a CrAl alloy and preparing the multi-principal-element alloy, the high-strength and high-toughness as-cast multi-principal-element alloy with components of Al 0.5 Mo 0.5 NbTa 0.5 TiZrCr x is finally prepared. The high-strength and high-toughness as-cast multi-principal-element alloy and the preparation method thereof improve the performance of the Al 0.5 Mo 0.5 NbTa 0.5 TiZr multi-principal-element alloy by adding Cr. Cr has the same body-centered cubic structure as the original alloy Al 0.5 Mo 0.5 NbTa 0.5 TiZr, and has the characteristics of smaller atomic radius and lower density compared with other constituent elements. Cr can be effectively solid-solved into the original multi-principal-element alloy lattice, reduces the valence electron concentration of the original system, thereby improving the strength, hardness and ultimate strain of the original system, reducing the density of the original system, realizing light weight, high strength and high toughness, and having a simple preparation process.

The invention belongs to the technical field of damping alloys, and particularly relates to an iron-containing damping alloy component design method based on entropy regulation and control. The invention discloses a design method of an iron-containing damping alloy based on entropy regulation and control. The design method comprises the following steps: selecting principal elements Fe, Cr, Mn, Co, Ni, Ti, Cu, Al, Mo and RE; the element molar content of Fe-Cr-Ni-X is used as a variable, X is one or more elements except Fe, Cr and Ni, the mixed entropy () and the valence electron concentration (VEC) of the alloy are calculated, and when R of the alloy is larger than or equal to 1.25, and VEC is larger than or equal to 7.15 and smaller than or equal to 7.95, the damping performance Q-1 of the alloy is larger than or equal to 0.02. According to the design method of the high-entropy damping alloy, the types and the content of elements in the alloy are adjusted according to the entropy value and the valence electron concentration of the alloy, and therefore the iron-containing high-entropy damping alloy with the high damping performance is obtained. And the component design efficiency of the iron-containing high-entropy damping alloy is improved, and the alloy development period is shortened.

A memory device and a manufacturing method thereof are provided. The memory device includes a magnetic tunneling junction (MTJ) and a spin Hall electrode (SHE). The MTJ includes a free layer, a reference layer and a barrier layer lying between the free layer and the reference layer. The SHE is in contact with the MTJ, and configured to convert a charge current to a spin current for programming the MTJ. The SHE is formed of an alloy comprising at least one heavy metal element and at least one light transition metal element. The heavy metal element is selected from metal elements with one or more valence electrons filling in 5d orbitals, and the light transition metal element is selected from transition metal elements with one or more valence electrons partially filling in 3d orbitals.

The embodiment of the invention discloses a physical embedded closed-loop high-entropy alloy laser additive manufacturing performance oriented intelligent design method. By constructing a high-entropy alloy mechanical property database, training a multi-algorithm collaborative integrated agent model and fusing thermodynamic and physical laws and a multi-target Bayesian optimization algorithm, combined reverse design of high-entropy alloy components and LDED process parameters is realized, the applicability, accuracy and robustness of performance prediction are improved, and the performance prediction efficiency is improved. The research and development period of new materials is shortened, and the test cost is reduced. By embedding physical constraints such as valence electron concentration, mixing enthalpy, mixing entropy, electronegativity difference and atomic size difference and comprehensively considering the influence of process factors such as laser power, scanning speed and powder feeding rate, an optimal Pareto component-process scheme is obtained under the support of finite element simulation closed-loop verification and an incremental learning mechanism; and the tensile strength and the yield strength of the high-entropy alloy under different conditions are accurately predicted and reflected.

The invention discloses a molecular system based on DNA nano-structure artificial atoms and a construction and regulation method, and belongs to the technical field of DNA nanotechnology. The construction method of the molecular system comprises the following steps: mixing DNA chains with extension chains, adding a TM buffer solution, and carrying out annealing reaction to synthesize a DNA nano-structure with extension chains; dNA nanostructures are used for representing artificial atoms, extended chains on the DNA nanostructures are used for representing valence electrons, double chains formed by interaction among the extended chains are used for representing chemical bonds, a plurality of DNA nanostructures with extended chains are mixed in proportion according to a target molecular configuration, and a molecular system is obtained through one-pot assembly. Dynamic dissociation and recombination of artificial atoms are achieved based on DNA strand displacement reaction, and accurate regulation and control of a programmable molecular system are achieved. The construction precision and regulation effectiveness of the molecular system are verified through various technologies, the system has the advantages of being high in programmability, high in assembly efficiency, good in structural controllability and the like, and a brand new technical platform is provided for the fields of material design, chemical process simulation, biological engineering and the like.

The invention belongs to the technical field of material calculation and artificial intelligence crossing, and particularly discloses construction and application of a general descriptor for predicting catalyst activity through machine learning, and the method comprises the following steps: extracting inherent attribute data of four materials in a database, and calculating radial and angular symmetry function values; summing the electronegativity and valence electron number of central atoms of the catalyst to construct atomic chemical environment characteristics; the radial and angular symmetry function values are multiplied by the atomic chemistry environmental characteristics. According to the construction and application of the general descriptor for predicting the catalyst activity through machine learning, construction of an improved local atomic environment feature descriptor (namely a weighted atomic centrosymmetric function, wACSF) is combined with machine learning, micro-dynamic modeling and calculation high-throughput screening; the efficient screening of four material types (namely metal alloy, metal oxide, perovskite and monatomic catalyst) in a machine learning model is realized.

A compound of formula (I) or (II), wherein: A1 is a divalent heteroaromatic electron-accepting group; A2 and A3 independently in each occurrence is a monovalent electron-accepting group; D1, D2 and D3 independently in each occurrence is an electron-donating group; B1, B2, and B3 independently in each occurrence is a bridging group; x1 and x2 are each independently 0, 1, 2 or 3; x3 and x4 are each independently 0, 1, 2 or 3; y1, y2 and y3 are each independently at least 1; z1 and z2 are each independently 0, 1, 2 or 3; and wherein at least one occurrence of D1 of formula (I) or at least one occurrence of at least one of D2 and D3 of formula (II) is a group of formula (III), wherein: X1 and X2 are each independently selected from is O, S and NR1 wherein R1 is H or a substituent, with the proviso that at least one of X1 and X2 is NR1; Y is O or S; Ar1 and Ar2 are each independently is a monocyclic or fused aromatic or heteroaromatic group or is absent; R1 is H or a substituent; and R2 in each occurrence is independently a substituent.

Compounds are presented having the formula [M4L6]·Xn, where M is a transition metal ion having 6 d-shell valence electrons, X is a counter ion and n is the number of counterions such that the total charge of the compound of formula (I) is zero, and wherein L is a 5-(5-bipyridin-2,2′-yl)-2,2′-bipyridine or derivative thereof. Methods of preparing the compounds and uses of the compounds to retain radiolabels are also presented.

This application relates to the field of materials technology, specifically to a composite material, its preparation method, and its application. The composite material comprises organic molecules containing a conjugated structure and carbon materials containing π bonds, with the organic molecules loaded onto the surface of the carbon materials via non-covalent bonds. The carbon atoms in the composite material have four valence electrons, three of which are sp electrons. 2 One unbonded electron forms a π bond with a neighboring atom in a perpendicular direction. The π bond is in a half-filled state, which allows the π bond of the carbon material to interact with organic molecules with conjugated structures to form non-covalent C-H···π bonds. This enables organic molecules to be loaded onto the surface of the carbon material, greatly improving the catalytic activity of the composite material. It also gives the composite material good anti-agglomeration and stability, and makes the composite material easy to recycle after use.

The present disclosure provides a module for creating a metal-containing film, including a reactor chamber; an inlet for providing an organo-metallic precursor to the reactor chamber; and an inlet for providing a reactive gaseous species to react with the organo-metallic precursor to form a metal-containing film. The reactive gaseous species includes an element having three to five valence electrons and one or more radicals selected from hydrogen, C1-C3 alkyl, and C1-C3 alkoxyl. The present disclosure further relates to a method of creating the metal-containing film and a semiconductor structure associated therewith.

A method for measuring a preferably static magnetic field is claimed, comprising the following steps in this order: i) Excitation of a valence electron of one or more alkali atoms (2) from a ground state to an initiation state in a manifold with principal quantum number n; ii) Application of a ½ control pulse to generate a superposition, preferably a uniformly distributed superposition, between the initiation state and a control state; iii) Application of a sequence of circulation pulses and one or more control pulses, preferably with specific time intervals, to shift the valence electron within the manifold of the initiation state; iv) Application of a further ½ control pulse for coherent mixing of the populations in the initiation state and control state; v) Measurement of the state of the valence electron, and preferably calculation of the magnetic field;

The invention provides an impact-resistant reinforced coating and a preparation method thereof. The shock-resistant strengthened coating is composed of a high-entropy alloy coating and a metal coating, the high-entropy alloy coating is a high-hardness single-phase high-entropy alloy, the high-hardness single-phase high-entropy alloy is formed by selecting high-entropy alloy elements according to the atomic size difference, the valence electron concentration, the mixed entropy and the mixed enthalpy, the atomic size difference is smaller than 7%, the valence electron concentration is smaller than 6.5%, the mixed enthalpy is smaller than 10%, and the metal coating is a metal coating. The high-entropy alloy coating is an NbHfVMo high-entropy alloy coating or a Cr < 0.15 > NbHfMoWZr < 0.1 > high-entropy alloy coating; the element in the metal coating is one of Al, Cu, Ti and Cr; according to the method, the surface strength of the tungsten alloy can be improved through the high hardness and the high elasticity modulus of the high-entropy alloy, the impact resistance of the surface of the tungsten alloy is improved through the metal coating with the low hardness, the low elasticity modulus and the high toughness, the implementation process is simple and easy to implement, and no special requirement for equipment exists.

The invention discloses a method for regulating Ta by N element 0.5 W 0.5 N x The method for forming a hard film comprises the following steps: using a Ta target and a W target as target materials, using argon as sputtering gas and nitrogen as reaction gas, and obtaining a Ta film on a substrate by DC magnetron sputtering the target material. 0.5 W 0.5 N x Hard film. The present invention uses multi-target DC magnetron sputtering from W2N to Ta 0.5 W 0.5 N x Transition design of thin films, using nitrogen content to control Ta 0.5 W 0.5 N x The valence electron concentration of the film allows tungsten to replace tantalum to prepare a single-phase solid solution structure film with an x ​​value of 0.82~1.02. Its surface combines the advantages of ductile metal materials tungsten and nitride to form a property of high hardness and toughness, which can effectively improve the strength and toughness of the film, and also has better durability in terms of wear resistance, which is beneficial to extending the service life of the tool.

A hydrogen compressor includes an inlet valve, an outlet valve, a storage container in fluid communication with the inlet valve and the outlet valve, a heat transfer device, and storage media arranged inside the storage container. The storage media is made from an initial composition that includes a first element and a second element. The second element has at least one substitution element that is identified based on at least one of the ground state volume per atom of the elemental solid, the covalent radius, the Pauling electronegativity, and the number of valence electrons of the substitution element.

The invention discloses a layered niobium / vanadate-based low-voltage fast-charging negative electrode material, a composite material, a preparation method, application and a battery. The chemical general formula of the negative electrode material is An-aAaM 2.5-0.5 nQ3O10, n is more than or equal to 0.5 and less than 5, and a is more than 0 and less than or equal to n; a is non-lithium alkali metal, and A is alkali metal with the ion radius smaller than that of A; m is alkaline earth metal; q is one or more of transition metal with valence electron configuration of (n-1) d2-5ns1-2 and IVA group metal elements, Q must comprise Nb and / or V, and the atom number of Nb and / or V accounts for more than 50% of the sum of metal atoms in Q. The niobium / vanadate-based low-voltage fast-charging negative electrode material prepared by the invention has an intrinsic safe low-voltage platform and excellent high-rate performance and cycling stability, and the preparation method is simple and efficient and is easy to industrialize.

This invention discloses a design method and apparatus for refractory high-entropy alloys based on a large model, relating to the field of alloy material design technology. The method includes: First, by generating and collecting data, pre-trained surrogate models for thermodynamics (covering phase diagrams, solidification processes, etc.) and mechanical properties are constructed, and calculation models for physical parameters such as valence electron concentration and density are established. Then, these models are integrated into a single ensemble model, and a large language model is introduced as the core of intelligent scheduling. The large model is responsible for parsing the design task, intelligently planning and calling the interfaces of each model based on a knowledge base and rule base. Finally, based on the set design objectives, a multi-objective genetic algorithm is initiated for iterative optimization and adaptive adjustment, efficiently outputting a final alloy design scheme that meets multiple performance requirements. This invention enables intelligent multi-objective design of refractory high-entropy alloys, solving the problem of high dependence on manual intervention.

The invention relates to the technical field of novel metal materials, in particular to a novel light high-strength single-phase refractory high-entropy alloy based on machine learning design and a design and preparation method thereof, the alloy is composed of five elements of Cr, Mo, Ti, V and W, and the composition ranges (at.%) of the alloy are as follows: 5-25% of Cr, 5-15% of Mo, 25-35% of Ti, 20-35% of V and 5-20% of W. The invention further provides a design method of the single-phase refractory high-entropy alloy, according to the method, the yield strength of the single-phase refractory high-entropy alloy is predicted through a machine learning regression model, and the valence electron concentration and density are calculated through a mixing rule. And drawing a performance map based on the prediction data, and screening out a target component from the performance map for microstructure and mechanical property characterization. The as-cast structure of the high-entropy alloy provided by the invention is a single-phase BCC structure, and the high-entropy alloy has low density, high yield strength and good compression plasticity at room temperature.

The application discloses a kind of based on electronic density and distribution uniformity Fractal dimension calculation method and general detection device, belong to material microstructure characterization technical field.The method determines material chemical formula unit total price electron number, theoretical dense density and molar mass, detects actual density and calculates porosity;Collect surface topography gray data, calculate electronic distribution uniformity by normalized variance;Total price electron number density is calculated, combined with fitting proportion coefficient, and the fractal dimension is obtained by general formula.The detection device uses modular architecture, including basic parameter input, density detection, uniformity acquisition, main control calculation and result output module, each module can be independently replaced, and the main control module is built-in core algorithm.The application does not need large microscopes, realizes fast, low-cost detection, adapts to various solid materials, wide protection range, easy industrialization, solves the problems of high cost, complicated process, poor universality and easy to avoid in prior art.

The invention discloses a multi-principal-element low-modulus Ti-Zr-based medium-entropy alloy and a preparation method thereof, the multi-principal-element low-modulus Ti-Zr-based medium-entropy alloy comprises the following components according to atomic percent: (TiZr) 100-10 * Nb < 4 > * Ta < 4 > * Hf < 2 > *, and x is greater than or equal to 1 and less than or equal to 4. Based on the synergistic effect of the TiZr alloy and the Hf, Nb and Ta alloy, by controlling the alloy molar ratio of the TiZr alloy and the Hf, Nb and Ta alloy, the mixed entropy and valence electron concentration of the alloy are improved, the beta-phase forming ability is enhanced, the elastic modulus of the alloy is reduced, the ductility of the alloy is improved, and therefore the application scene of the alloy material is expanded.

The alloy contains, in atomic percent, not more than 19.45% aluminum, not more than 16.7% zirconium, not more than 12% vanadium, not more than 35.0% tungsten, not more than 15.0% chromium, not more than 6.5% iron, not more than 15.0% nickel, not more than 40.0% titanium, not more than 35.0% tantalum, not more than 35.0% niobium, not more than 35.0% molybdenum, not more than 20.0% cobalt, not more than 35.0% manganese, not more than 15.0% copper, not more than 10.0% hafnium, not more than 35.0% rhenium, not more than 15.0% platinum, not more than 15.0% palladium, not more than 20.0% rhodium, not more than 25.0% ruthenium, not more than 20.0% iridium, and not more than 5.0% silicon, with a total of not more than 1 atomic % incidental impurities, and satisfying the following formula: i is the atomic fraction of element i in the alloy, and VEC i is the number of valence electrons associated with an atom of element i, and R is the universal gas constant.

The application discloses a multi-principal-element low-modulus Ti-Zr-based medium-entropy alloy and a preparation method thereof. 100‑ 10x Nb 4x Ta 4x Hf 2x Wherein, 1<=x<=4. The application is based on the synergistic effect between the TiZr alloy and the Hf, Nb and Ta alloys, the alloy molar ratio between the two is controlled, the mixed entropy and the valence electron concentration of the alloy are improved, the beta phase forming ability is enhanced, the elastic modulus of the alloy is reduced, and the ductility of the alloy is improved, so that the application scenarios of the alloy material are expanded.

The techniques of the present disclosure generally relate to the field of capacitor devices. More specifically, the present invention relates to a metal-insulator-metal capacitor (MIM CAPS) including a hafnium zirconium oxide (HZO) layer and a method of manufacturing the same. Related methods, deposition systems, and apparatuses are also described. A method of forming a doped HZO layer on a substrate includes the steps of: providing a substrate in a reaction chamber; performing one or more cycles, whereby each cycle comprises contacting a hafnium precursor, a zirconium precursor, an oxygen reactant, a dopant precursor, and a reactant on at least a portion of the substrate by introducing the precursors into the reaction chamber; the dopant precursor includes a dopant element having three or four valence electrons having an atomic radius less than the atomic radius of the Hf or Zr element of the HZO layer.

The application provides a design and a preparation method of Ni3Al-based high-entropy aluminide with excellent strength-plasticity synergy, and relates to the technical field of component selection and preparation of advanced metal structural materials. The design needs to meet certain parameter criteria, which mainly include the enthalpy-entropy ratio based on a pseudo-binary sublattice model, atomic size difference: d0, electronegativity difference: Delta N, valence electron concentration deviation: Delta e, and total valence electron concentration: e0. Through component design, smelting and casting and cold deformation treatment, the controllable preparation of the Ni3Al-based high-entropy aluminide is realized, and the Ni3Al-based high-entropy aluminide has excellent performance, simple preparation process and low cost, and is suitable for large-scale industrial production.

The embodiment of the invention relates to a method and device for determining quantum system state representation, equipment and a storage medium. The method proposed herein includes: obtaining a pseudo Hamiltonian for a quantum system, the pseudo Hamiltonian configured to approximate a true Hamiltonian of the quantum system using a local interaction between a plurality of valence electrons in a subsystem; determining the energy of the quantum system based on the pseudo Hamiltonian and the neural network representing the wave function of the quantum system; and reducing the energy of the quantum system by using a Monte Carlo algorithm, and updating the neural network.

The invention provides a method for predicting plasticity parameters of a titanium alloy and preparation of the titanium alloy based on high throughput screening, and the method for predicting the plasticity parameters of the titanium alloy comprises the following steps: obtaining the melting point and lattice constant of the corresponding titanium alloy according to the melting points and lattice constants of elements forming the titanium alloy; according to the valence electron concentration and the atomic number of the elements forming the titanium alloy, the valence electron concentration and the atomic number of the corresponding titanium alloy are obtained; the melting point and the lattice constant of the corresponding titanium alloy are processed through a Curtin theoretical model, and the theoretical surface energy of the corresponding titanium alloy is obtained; and processing the theoretical surface energy of the corresponding titanium alloy and the valence electron concentration and atomic number of the corresponding titanium alloy through the DM theoretical model to obtain the plasticity parameters of the corresponding titanium alloy. By means of the method, the problems that existing empirical parameter evaluation material plasticity is high in cost and low in accuracy can be solved, and development of alloy with excellent performance is accelerated by constructing a theoretical framework.

A dielectric substance according to the present disclosure contains a tantalum compound. The dielectric substance contains: oxygen; and a first element other than oxygen and tantalum. The first element is an element which has an atomic valence electron number of 3 or 4 and can be a positive ion in an ion state. The abundance ratio of the first element in an outermost layer of the dielectric substance is less than 10 at%.

Titanium-based alloys exhibiting improved mechanical properties. The present invention relates to a titanium-based alloy in which one or more alloying elements are present, the alloy satisfying the following conditions: - 10 ≤ MOeq ≤ 14.5, - 2.77 < Bo < 2.80, and - 2.34 eV < Md < 2.38 eV, where Moeq denotes the mass content of beta-stabilizing elements in the alloy in molybdenum equivalent, where ei denotes the number of valence electrons of alloying element i, ai denotes the atomic radius of alloying element i, and xi denotes the mole fraction of alloying element i in the alloy, the sum being performed over all the alloying elements present in the alloy, Bo denotes the average bond order of the covalent bonds between titanium and the alloying elements, and Md denotes the average energy level in eV of the d orbitals corresponding to the covalent bonds between titanium and the addition elements.

The invention discloses a method for preparing an oxygen evolution reaction (OER) catalyst from polyionic liquid and application. The method comprises the following steps: (1) dissolving one or more metal salts in a solvent, adding a certain amount of polyion liquid as a stabilizer, and preparing metal nanoparticles through solvothermal or strong reducing agent reduction; and (2) calcining the obtained metal nanoparticles at high temperature to obtain the OER catalyst. The polyion liquid plays a role in inhibiting aggregation of the nano-particles in the preparation process, so that the metal nano-particles with superfine particle size and larger specific surface area are obtained, and exposed active sites are increased. Besides, by doping different transition metals and adjusting valence electron structures of active sites, adsorption of oxygen-containing intermediates is enhanced, lattice oxygen activity is inhibited, and further OER activity and stability of the catalyst are improved. Compared with the prior art, the OER catalyst prepared by the method disclosed by the invention has the advantages of low precious metal consumption, high catalytic activity and good stability.