Elementary substance database-based Gibbs energy output method, apparatus and device, and storage medium

Abstract

The invention belongs to the technical field of material analysis, and discloses a Gibbs energy output method and device based on an elementary substance database, equipment and a storage medium. The method comprises the following steps: obtaining structure information of a target elementary substance; determining the Gibbs energy of a target elementary substance according to the structure information, and constructing an elementary substance Gibbs energy database according to the Gibbs energy of the target elementary substance; responding to component information of a target material, and querying the elementary substance Gibbs energy database according to the component information to determine the Gibbs energy of a required elementary substance; and inputting the Gibbs energy of the required elementary substance into a standardized model to obtain the theoretical Gibbs energy of the target material. A unified energy reference system is provided through an elementary substance database, and compound Gibbs energy is corrected in combination with standardized processing verified by experiments, so that the balance between precision and universality is realized, and the calculation efficiency of the compound Gibbs energy is improved.

Description

TECHNICAL FIELD

[0001] The present application relates to the technical field of material analysis, and in particular to a Gibbs energy output method and device based on an element database, equipment and a storage medium. BACKGROUND

[0002] Current thermodynamic calculation methods have been able to obtain results very close to experiments in many systems, such as related systems at different temperatures, but lack of universality between different systems, that is, existing theoretical calculation data cannot be directly used, because of the lack of a unified standard, which is limited by the principle of the simulation software itself, involving the interaction between electrons. Different functionals use different ways to approximate this energy item, which will lead to different results of energy calculation, that is, different reference standards.

[0003] Therefore, the core contradiction faced by current thermodynamic calculation is the balance between precision improvement and universality loss. Determining the Gibbs energy of a material through experiments may achieve high precision, but a new set of experiments is needed for each new material to confirm the Gibbs energy, which will result in extremely low efficiency in related fields (such as experimental guidance for new materials).

[0004] The above content is only used to assist in understanding the technical solutions of the present application and does not represent the acknowledgement of the above content as prior art. SUMMARY

[0005] The main purpose of the present application is to provide a Gibbs energy output method and device based on an element database, equipment and a storage medium, aiming to solve the technical problem that the core contradiction faced by the prior art thermodynamic calculation is the imbalance between precision and universality.

[0006] To achieve the above purpose, the present application provides a Gibbs energy output method based on an element database, which comprises the following steps:

[0007] In some embodiments, the Gibbs energy output method based on an element database comprises: obtaining the structure information of a target element; determining the Gibbs energy of the target element according to the structure information, and constructing an element Gibbs energy database according to the Gibbs energy of the target element; in response to the component information of a target material, querying the element Gibbs energy database according to the component information to determine the Gibbs energy of a required element; and inputting the Gibbs energy of the required element into a standardization model to obtain the theoretical Gibbs energy of the target material.

[0008] It should be noted that due to the lack of universality between different systems, it is difficult to unify the theoretical calculation data in the actual calculation process. The combination of the standardized model calibrated by experiments and the single-element database can dynamically align the experimental values through the standardized model, provide a unified energy reference system through the single-element database, and combine the standardized processing to correct the Gibbs energy of the compound by experimental verification, so as to balance the precision and universality, and improve the calculation efficiency of the Gibbs energy of the compound.

[0009] In some embodiments, the Gibbs energy of the target single element is determined according to the structure information, comprising: performing relaxation calculation on the target single element according to the structure information to determine the ground state energy value of the target stable structure; obtaining the energy contribution value of the lattice vibration of the target stable structure at each temperature; and determining the Gibbs energy according to the energy contribution value of the lattice vibration and the ground state energy value.

[0010] It should be noted that the present scheme is suitable for the construction of phase diagrams under extreme conditions with scarce experimental data through relaxation calculation and high-precision phonon calculation, and breaks through the extrapolation limitation of traditional empirical models through a physically driven parameter generation mechanism, providing a reliable calculation basis for high-throughput new material design, and improving the calculation accuracy of the Gibbs energy.

[0011] In some embodiments, the energy contribution value of the lattice vibration of the target stable structure at each temperature is obtained, comprising: according to the structure information corresponding to the target stable structure; determining the phonon density of states of the target stable structure according to the structure information corresponding to the target stable structure; and determining the energy contribution value of the lattice vibration at each temperature according to the phonon density of states of the target stable structure.

[0012] It can be understood that by calculating the energy contribution value of the lattice vibration, the influence of the predicted temperature on the material can be effectively determined, and more accurate Gibbs energy data can be determined, thereby improving the accuracy of the Gibbs energy calculation.

[0013] In some embodiments, the ground state energy value of the target stable structure is determined by relaxation calculation according to the structure information of the target single element, comprising: predicting the potential crystal structure corresponding to the target single element according to the structure information; retrieving the known crystal structure corresponding to the target single element according to the material composition in the structure information; and performing relaxation calculation according to the potential crystal structure and the known crystal structure to obtain the ground state energy value of the target stable structure.

[0014] It can be understood that the present scheme determines the crystal structure through two ways to ensure the comprehensiveness of the crystal structure, covers the experimental and theoretical phase space, and avoids missing key competitive phases.

[0015] In some embodiments, constructing the Gibbs energy database of the target element according to the Gibbs energy of the target element includes: obtaining an experimental value of the Gibbs energy of the target element; screening theoretical Gibbs energy according to the experimental value of the Gibbs energy to obtain an effective temperature interval of the theoretical Gibbs energy; and constructing the Gibbs energy database of the target element according to the theoretical Gibbs energy of the target element and the effective temperature interval of the theoretical Gibbs energy.

[0016] It should be noted that, since the theoretical calculation is unstable with temperature error, a rough prediction of the effective interval of the Gibbs energy of the element can be made through simple experimental calibration, which not only ensures the accuracy of the Gibbs energy of the element, but also does not require a large amount of experimental data to support the efficiency, thereby improving the credibility of the material database.

[0017] In some embodiments, constructing the Gibbs energy database of the target element according to the theoretical Gibbs energy of the target element and the effective temperature interval of the theoretical Gibbs energy further includes: determining crystal composition and crystal structure according to structure information of the target element; obtaining experimental data corresponding to the target element; and constructing the Gibbs energy database of the target element according to the experimental data corresponding to the target element, the crystal composition, the crystal structure, and the effective temperature interval of the Gibbs energy.

[0018] It should be noted that, through the database design with element structure information, experimental data, thermodynamic properties, and temperature interval as core fields, obvious advantages are shown in material research and development, high-throughput calculation, and industrial application, because the purpose of the database application is to improve the efficiency of different industrial fields, and when facing experimental guidance, the research direction is changed from "blind trial and error" to "data-driven prediction", and through the experimental data, crystal composition, crystal structure, and Gibbs energy, data retrieval can be easily performed with experiments as the core, and based on the Gibbs energy, the synthesis temperature and synthesizability of the material are predicted, thereby improving the experimental efficiency.

[0019] In some embodiments, after inputting the Gibbs energy of the required element into the standardization model to obtain the theoretical Gibbs energy of the target material, the method further includes: determining a phase transition temperature point of the target material according to the Gibbs energy of the target material; controlling a target experiment according to the phase transition temperature point; obtaining experimental data of the target experiment, and updating the Gibbs energy database of the element according to the experimental data of the target experiment and the theoretical Gibbs energy of the target material to obtain a material Gibbs energy database.

[0020] It should be noted that, by determining the phase transition temperature of the target material according to the Gibbs energy of the target material, accurate thermodynamic property prediction and material behavior prediction can be realized, and the database is applied to the material experiment process to guide the selection of material synthesis conditions with the predicted phase transition temperature value, thereby improving the material test efficiency.

[0021] In a second aspect, to achieve the above object, the present application provides a Gibbs energy output device based on a single-element database, comprising: an acquisition module configured to acquire structural information of a target single element; a processing module configured to determine a Gibbs energy of the target single element according to the structural information; the processing module is configured to input the Gibbs energy into a standardization model to obtain a theoretical Gibbs energy; and the processing module is configured to obtain a single-element Gibbs energy database based on the theoretical Gibbs energy.

[0022] In a third aspect, to achieve the above object, the present application provides a Gibbs energy output device based on a single-element database, comprising: a memory, a processor, and a Gibbs energy output program based on a single-element database stored in the memory and executable on the processor, wherein the Gibbs energy output program based on a single-element database is configured to implement the steps of the Gibbs energy output method based on a single-element database as described above.

[0023] In a fourth aspect, to achieve the above object, the present application provides a storage medium having a Gibbs energy output program based on a single-element database stored thereon, wherein the Gibbs energy output program based on a single-element database, when executed by a processor, implements the steps of the Gibbs energy output method based on a single-element database as described above. BRIEF DESCRIPTION OF DRAWINGS

[0024] Figure 1 FIG. 1 is a flowchart of a first embodiment of the Gibbs energy output method based on a single-element database of the present application;

[0025] Figure 2 FIG. 2 is a flowchart of a single-element Gibbs energy calculation process of an embodiment of the Gibbs energy output method based on a single-element database of the present application;

[0026] Figure 3 FIG. 3 is a flowchart of an embodiment of the Gibbs energy output method based on a single-element database of the present application;

[0027] Figure 4 FIG. 4 is a structural block diagram of a first embodiment of the Gibbs energy output device based on a single-element database of the present application.

[0028] The implementation, functional features and advantages of the present application will be further described with reference to the embodiments and the accompanying drawings. DETAILED DESCRIPTION

[0029] The embodiments of the technical solutions of the present application will be described in detail below with reference to the accompanying drawings. The following embodiments are only used to more clearly illustrate the technical solutions of the present application, and therefore cannot limit the protection scope of the present application.

[0030] Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs; the terminology used herein is for the purpose of describing particular embodiments only and is not intended to be limiting of this application; the use of the terms "including," "comprising," or "having" and variations thereof herein is intended to be broad and encompass the terms "consisting of" and "consisting essentially of" and variations thereof. Unless otherwise noted, the terms "including" and "comprising" are open-ended and do not exclude the presence of unrecited elements or limitations.

[0031] In the description of the embodiments of the present application, the technical terms "first", "second", etc. are only used to distinguish different objects, and cannot be understood as indicating or implying relative importance or implicitly indicating the number, specific order or primary and secondary relationship of the indicated technical features. In the description of the embodiments of the present application, the meaning of "a plurality of" is two or more, unless otherwise explicitly and specifically limited.

[0032] Reference herein to "an embodiment" means that a particular feature, structure, or characteristic described in connection with the embodiment can be included in at least one embodiment of the application. The appearance of the phrase in various places in the specification does not necessarily all refer to the same embodiment, nor is it necessarily independent or alternative embodiments to each other. It is explicitly and implicitly understood by those skilled in the art that the embodiments described herein can be combined with other embodiments.

[0033] In the description of the embodiments of the present application, the term "and / or" is only a description of the association relationship of the associated objects, which means that there can be three relationships, for example, A and / or B, which can represent the three cases of A alone, A and B together, and B alone. In addition, the character " / " in this paper generally represents that the front and rear associated objects are a "or" relationship.

[0034] In the description of the embodiments of the present application, the term "a plurality of" refers to two or more (including two), and similarly, "a plurality of groups" refers to two or more groups (including two groups), and "a plurality of pieces" refers to two or more pieces (including two pieces).

[0035] In the description of the embodiments of the present application, the technical terms "center", "longitudinal", "transverse", "length", "width", "thickness", "upper", "lower", "front", "rear", "left", "right", "vertical", "horizontal", "top", "bottom", "inner", "outer", "clockwise", "counterclockwise", "axial", "radial", "circumferential" and the like indicate the orientation or positional relationship based on the orientation or positional relationship shown in the drawings, and are only for the convenience of describing the embodiments of the present application and simplifying the description, and therefore cannot be understood as indicating or implying that the indicated device or element must have a particular orientation, be constructed and operated in a particular orientation, and therefore cannot be understood as limiting the embodiments of the present application.

[0036] In the description of the embodiments of the present application, unless otherwise explicitly specified and limited, the technical terms "mounting", "connection", "connecting", "fixing" and the like should be understood in a broad sense, for example, can be fixedly connected, or can be detachably connected, or can be integrated; can be mechanically connected, or can be electrically connected; can be directly connected, or can be indirectly connected through an intermediate medium; can be the internal communication of two elements or the interaction relationship between two elements. For those skilled in the art, the specific meanings of the above terms in the embodiments of the present application can be understood according to the specific circumstances.

[0037] The content disclosed in the embodiments of the present application is mainly applied in the process of constructing the Gibbs energy database of the material system. Due to the high-temperature experimental synthesis, the required equipment and process become more severe. If there is no method for accurately obtaining the Gibbs energy, the thermodynamic competition relationship between different phases at high temperature cannot be efficiently obtained. This requires more experimental data to correct the calculation results. The simulation calculation does not greatly improve the process of obtaining the high-temperature phase diagram in essence, but only plays a partial auxiliary role. Therefore, in order to guide the experimental synthesis process and improve the efficiency of high-throughput screening, the high-precision Gibbs energy is obtained by determining the dimensions of multiple energy contributions.

[0038] At present, by experiment, all the components and structures on the phase diagram at different temperatures are drawn. After drawing the whole phase diagram or focusing on a part of the phase diagram area, the phase competition relationship of the material at different components and temperatures can be understood, which provides an important reference for the design and optimization of the material. However, this method is usually low in efficiency, and researchers need to do a lot of repetitive work, and there is a subjective influence of different researchers and a large amount of repeated experimental resources to ensure the reliability and repeatability of the data. For example, the simplest binary phase diagram: usually requires fewer experiments, which can be between 20 to 100 experiments, which requires several months to complete, while the scheme only needs about one week.

[0039] Current thermodynamic calculation methods can produce results that closely match experimental results in many systems, such as correlations at different temperatures. However, they lack universality across different systems, meaning that existing theoretical calculation data cannot be directly applied. This is due to a lack of unified standards, limited by the design principles of the simulation software itself and the interactions between electrons. Different functionals use different methods to approximate this energy term, resulting in different energy calculation results—that is, different reference standards. Therefore, this proposal uses thermodynamic calculations to simulate the experimental process, using experimental data from single-element experiments as a reference standard. This approach simulates the experimental measurement of energy changes and uses energy changes to describe the Gibbs energy of a compound. That is, the Gibbs energy of any substance is based on the energy change from the N elements that synthesize it. For example, the Gibbs energy of Na₂O is the energy change from Na₂O to O₂ at room temperature. This approach can significantly improve the efficiency of thermodynamic calculations.

[0040] According to some embodiments of the present application, Figure 1 A method for outputting Gibbs energy based on a single substance database is provided, and the method for outputting Gibbs energy based on a single substance database includes: obtaining structural information of a target single substance; determining the Gibbs energy of the target single substance based on the structural information, and constructing a single substance Gibbs energy database based on the Gibbs energy of the target single substance; responding to component information of a target material, querying the single substance Gibbs energy database based on the component information to determine the Gibbs energy of the required single substance; and inputting the Gibbs energy of the required single substance into a standardized model to obtain the theoretical Gibbs energy of the target material.

[0041] It should be noted that the structural information of the target element refers to the arrangement of its atoms or molecules in space (such as crystal structure, bond lengths, bond angles, lattice constants, etc.). This structural information can directly affect the Gibbs energy of the element. The component information of the target material refers to its chemical composition, such as CuO, which is composed of Cu and O.

[0042] It can be understood that the structural information of the target element is obtained; the Gibbs energy of the target element is determined based on the structural information, and a single-element Gibbs energy database is constructed based on the Gibbs energy of the target element; in response to the component information of the target material, the single-element Gibbs energy database is queried based on the component information to determine the Gibbs energy of the required element; the Gibbs energy of the required element is input into the standardized model to obtain the theoretical Gibbs energy of the target material.

[0043] It should be noted that in the development of high-temperature materials, Gibbs free energy as a core parameter for judging the phase stability and thermodynamic competition of materials, its accurate calculation is the key to build a reliable phase diagram. Through experimental characterization, crystal generation (such as genetic algorithm) or third-party database to obtain the initial structure information of the target material, including lattice parameters, atomic coordinates and other key geometric descriptions. The process of obtaining Gibbs energy can use density functional theory (DFT) to relax the structure calculation, so as to determine the ground state energy value, and then determine the Gibbs energy of the element, and construct the database of Gibbs energy of the element.

[0044] Further, in actual use, it is necessary to determine the determination method of the Gibbs energy of the compound, and the embodiment proposes that the theoretical calculation and experimental data are unified, and the difference between the two is unified to the standard set, so as to unify the standard reference state, that is, the Gibbs of the compound is all relative to the energy difference of the element that constitutes its component. The standardization principle is to specify a physical model to simulate the synthesis route, and to predict the Gibbs energy of the compound by taking the Gibbs energy of the element as the reference. The theoretical calculation usually takes isolated atoms or imaginary states as the reference, and needs to be calibrated to the standard reference state by the following steps: energy reference correction, such as calculating the total energy of oxygen (O2), subtracting the energy of isolated oxygen atom, and adding the bond energy of experimental O2. Thermodynamic correction, considering temperature, vibration entropy, zero point energy and other corrections, converting absolute energy to ΔG, or through experimental data alignment to verify the physical model used for standardization, by introducing correction term (such as scale factor or offset), make the calculation result consistent with the experimental reference state.

[0045] In a specific implementation, the embodiment is illustrated by the following cases for standardization, for example: based on the general thermodynamic database construction method, the Gibbs energy of the compound in a certain temperature range can be obtained by inputting the compound structure, and the results are in good agreement with the experimental data. The following examples illustrate the general thermodynamic database construction method and the final result comparison. Through theoretical calculation, we can obtain the possible structure of Na2O, for example, the crystal system is Cubic and Hexagonal structure. However, it may not be known in the experiment that the Cubic phase at room temperature can be converted to Hexagonal at what temperature, and this is the result of the competition of the Gibbs energy of the structure, and this stable point is the phase transition point. Therefore, obtaining accurate Gibbs energy is helpful for predicting the phase transition point. The current experiment can measure the energy used for heating by heating Na element and oxygen at room temperature until the reaction occurs, and define it as the Gibbs energy of the compound Na2O, which is what the standardization model does. Through calculating the energy required in the reaction process, the Gibbs energy of the compound is predicted by the Gibbs energy of several elements. Because our construction method also calculates the Gibbs energy according to the physical process, specifically, we calculate the energy GNa of the room temperature phase Na and the energy Go of the room temperature phase oxygen, and obtain the energy GNa2O(T) of Na2O at different temperatures by using phonon calculation. Through the energy change ΔG=GNa2O(T)-2GNa-Go at different temperatures, the Gibbs energy of Na2O is described, that is, the physical process measured by the experiment. Similarly, we calculate the Gibbs energy ΔGCubic and ΔGHexagonal of different phases of Na2O, as shown in the figure, the data of ΔGCubic is in good agreement with the experimental data (within 2000K), and ΔGCubic and ΔGHexagonal are plotted together to obtain the phase transition point.

[0046] It should be noted that due to the lack of universality between different systems, it is difficult to unify the theoretical calculation data in the actual calculation process. Through the combination of the standardization model calibrated by the experiment and the element database, the experimental values can be dynamically aligned through the standardization model, and a unified energy reference system is provided through the element database. Combined with the standardization processing and correction of the compound Gibbs energy verified by the experiment, the balance of precision and universality is realized, and the calculation efficiency of the compound Gibbs energy is improved.

[0047] In some embodiments, as shown in Figure 2 The method for determining the Gibbs energy of the target element according to the structure information comprises: performing relaxation calculation on the target element according to the structure information to determine the ground state energy value of the target stable structure; obtaining the energy contribution value of the lattice vibration of the target stable structure at each temperature; and determining the Gibbs energy according to the energy contribution value of the lattice vibration and the ground state energy value.

[0048] It should be noted that in the development of high-temperature materials, Gibbs free energy is a core parameter for judging the phase stability and thermodynamic competition of materials, and its accurate calculation is the key to building a reliable phase diagram. To realize the calculation process of the Gibbs energy of a single element, the method proposes a systematic calculation framework.

[0049] First, the initial structure information of the single element is obtained through experimental characterization, crystal generation (such as genetic algorithm) or third-party database, including lattice parameters, atomic coordinates and other key geometric descriptions. Even a single element may have different internal structures at different temperatures, therefore, density functional theory (DFT) is used to calculate the structure relaxation, so as to determine the ground state energy value, which corresponds to the lowest energy of the material at absolute zero (0K) when it is in a stable state, providing a benchmark for subsequent thermodynamic correction, and then obtaining the stable structure of the single element at the current temperature, i.e. the target stable structure.

[0050] In addition, on the basis of the ground state structure, the phonon density of states (Phonon Density of States) is further obtained through phonon calculation (such as using Phonopy, ATAT, etc.), which quantifies the contribution of lattice vibration to energy. Based on quantum statistical mechanics, the energy contribution of lattice vibration is determined, and by explicitly calculating the lattice vibration energy contribution value at each temperature, the error problem caused by traditional empirical models (such as Debye model) at high temperatures is solved. Thus, a very accurate free energy data is obtained, and a high-precision material Gibbs energy database is constructed based on the free energy data.

[0051] Among them, the energy contribution of lattice vibration refers to the influence of the vibration of atoms or ions in the material due to thermal motion on the total energy of the system, and its physical nature is the sum of the kinetic energy and potential energy of atomic collective vibration. Specifically, this contribution can be understood as two parts, the vibration internal energy composed of atomic vibration kinetic energy and potential energy, which increases with temperature, and the other part is the vibration entropy, which reflects the degree of disorder of the vibration mode and dominates the change of Gibbs energy at high temperatures.

[0052] Through the above method, the Gibbs energy of all single elements can be calculated, and a Gibbs energy database based on single elements is established. Further, in the guidance of the experimental process, the above energy is standardized, and the theoretical calculation and experimental data are unified, the synthesis process of single element to compound is simulated through standardization, and the Gibbs energy of the compound is inferred.

[0053] It should be noted that the present scheme is suitable for constructing phase diagrams under extreme conditions with scarce experimental data through relaxation calculation and high-precision phonon calculation, breaks through the extrapolation limitation of traditional empirical models through a physically driven parameter generation mechanism, provides a reliable calculation basis for high-throughput new material design, and improves the calculation accuracy of Gibbs energy.

[0054] In some embodiments, the obtaining the energy contribution value of the lattice vibration of the target stable structure at each temperature comprises: obtaining the structure information corresponding to the target stable structure; determining the phonon density of states of the target stable structure according to the structure information corresponding to the target stable structure; and determining the energy contribution value of the lattice vibration at each temperature according to the phonon density of states of the target stable structure.

[0055] It should be noted that the target stable structure refers to a crystal structure that can maintain its equilibrium state (without deformation or collapse) under external force or temperature change. Its stability is determined by factors such as geometric shape, material stiffness, and chemical bond strength. The phonon density of states (PDOS) represents the distribution of different frequency phonon modes (lattice vibration modes) in the material. In addition, the energy contribution value of the lattice vibration refers to the contribution of different phonon modes to the total energy of the system at each temperature, reflecting the influence of temperature on the energy of the lattice vibration.

[0056] Specifically, the phonon dispersion relation is calculated by software (such as Phonopy and VASP), the phonon frequency of all wave vectors k is integrated and normalized, and the phonon density of states curve is obtained. The total energy contribution of each frequency phonon can be calculated from the phonon density of states. By integrating all frequencies, the total energy of the lattice vibration is obtained.

[0057] It can be understood that by calculating the energy contribution value of the lattice vibration, the influence of the predicted temperature on the material can be effectively determined, and more accurate Gibbs energy data can be determined, thereby improving the accuracy of the Gibbs energy calculation.

[0058] In some embodiments, the relaxation calculation of the target element according to the structure information to determine the ground state energy value of the target stable structure comprises: predicting the potential crystal structure corresponding to the target element according to the structure information; retrieving the known crystal structure corresponding to the target element from the material composition in the structure information; and performing relaxation calculation according to the potential crystal structure and the known crystal structure to obtain the ground state energy value of the target stable structure.

[0059] It should be noted that for a material system of interest, such as the C system, all experimental known phases and all possible structures are obtained, such as all possible crystal structures of C at different temperatures. It should be noted that experimentally, all high-temperature phases of the target structure are often not known.

[0060] Specifically, by material composition or known structural fragments, theoretical possible crystal structures are generated using algorithms (such as genetic algorithm, particle swarm optimization), and the structural information used here is the composition of the material system.

[0061] In addition, the known crystal structure can be retrieved from the experimental or calculated database (such as ICSD, Materials Project) to verify the structure corresponding to the target material composition. First, analyze the material composition (such as chemical formula, element ratio); call the database API to match the entry (such as Materials Project); download the file or structure data.

[0062] It is understood that the present scheme determines the crystal structure by two ways, ensuring the comprehensiveness of the crystal structure, covering the experimental and theoretical phase space, and avoiding missing key competitive phases.

[0063] In some embodiments, constructing the Gibbs energy database of the target element according to the Gibbs energy of the target element includes: obtaining the experimental value of the Gibbs energy of the target element; screening the theoretical Gibbs energy according to the experimental value of the Gibbs energy to obtain the effective temperature interval of the theoretical Gibbs energy; and constructing the Gibbs energy database of the target element according to the theoretical Gibbs energy of the target element and the effective temperature interval of the theoretical Gibbs energy.

[0064] It can be understood that the order of magnitude of the element is not large, so it is not necessary to obtain the Gibbs energy of each element through experiments, and only a certain number of temperature-Gibbs energy nodes need to be calculated to verify the experimental value of the Gibbs energy of the target element to extract the effective temperature interval of the Gibbs energy. For example: evaluate the accuracy of the normalized Gibbs energy, that is, the deviation between the calculated value and the experimental value, determine the data accuracy of the metal element and the non-metal element, according to the Phonon (phonon calculation) calculated value and the SGTE (Scientific Group Thermodata Europe) experimental value, and the maximum deviation is not more than 10kJ / mol to determine the effective temperature interval of the Gibbs energy data.

[0065] It should be noted that since the theoretical calculation is unstable with temperature error, a simple experimental calibration can be used to roughly predict the effective interval of the Gibbs energy of the element, which not only ensures the accuracy of the Gibbs energy of the element, but also does not require a large amount of experimental data to support the efficiency, and improves the credibility of the material database.

[0066] In some embodiments, constructing the elemental Gibbs energy database according to the theoretical Gibbs energy of the target element and the effective temperature interval of the theoretical Gibbs energy further comprises: determining the crystal composition and the crystal structure according to the structure information of the target element; obtaining experimental data corresponding to the target element; and constructing the elemental Gibbs energy database according to the experimental data corresponding to the target element, the crystal composition, the crystal structure, and the effective temperature interval of the Gibbs energy.

[0067] It should be noted that the crystal composition refers to the types of elements in the crystal; the crystal structure describes the periodic arrangement of atoms, ions or molecules in the crystal, for example: lattice type such as cubic system, hexagonal system, etc., lattice constant, edge length and included angle of the unit cell, and atomic coordinates, the position of atoms in the unit cell (such as face-centered cubic atoms located at the vertices and face centers); the database is designed in this way from the four core dimensions of data structure (experimental data, crystal composition, crystal structure, Gibbs energy) because the theoretical model is calibrated by experimental data to reduce prediction error. The crystal composition and structure clearly describe the intrinsic characteristics of the material, and the Gibbs energy drives the reaction design. In addition, structured data supports automated query and calculation, accelerates experimental procedures, further, the database can integrate new data (such as high pressure / extreme temperature), adapt to complex research needs. This four-dimensional data structure closely combines the chemical nature (composition), physical nature (structure), and energy nature (Gibbs energy) of the material with experimental verification, providing a complete guidance framework from atomic scale to macroscopic performance for material design and synthesis. It can be seen that the present scheme provides great convenience in guiding new material experiments. Since the experimental data of different elements to synthesize compounds can be existing experimental data, similar cases can be provided as much as possible to assist experimenters in experiments.

[0068] It should be noted that through the database design with elemental structure information, experimental data, thermodynamic properties, and temperature interval as core fields, obvious advantages are shown in material research and development, high-throughput calculation, and industrial applications. This is because the purpose of database application is to improve the efficiency of different industrial fields. In the face of experimental guidance direction, the research direction is changed from “blind trial and error” to “data-driven prediction”. Through experimental data, crystal composition, crystal structure, and Gibbs energy, data retrieval centered on experiments can be facilitated, and the synthesis temperature and synthesizability of materials can be predicted based on Gibbs energy, improving experimental efficiency.

[0069] In some embodiments, as Figure 3As shown, the method further comprises: determining a phase transition temperature point of the target material according to the Gibbs energy of the target material; controlling a target experiment according to the phase transition temperature point; obtaining experimental data of the target experiment, and updating the elemental Gibbs energy database according to the experimental data of the target experiment and the theoretical Gibbs energy of the target material to obtain a material Gibbs energy database.

[0070] It should be noted that the phase transition temperature is a critical temperature at which a material changes from one phase (such as solid state A) to another phase (such as another structure of solid state B or liquid state). Under thermodynamic equilibrium conditions, the Gibbs free energy of the two phases is equal when the phase transition occurs. By calculating or experimentally measuring the Gibbs energy of the two phases at different temperatures, the phase transition temperature can be solved.

[0071] Further, updating the elemental Gibbs energy database according to the experimental data of the target experiment and the theoretical Gibbs energy of the target material can continuously update the database content and record the Gibbs energy data of the compound. Through the recorded experimental data, the reverse verification, the Gibbs energy simulation calculation process or the physical model used for standardization, the database update drives the closed loop of "theoretical prediction → experimental verification → model optimization", and accelerates the process of material discovery and other experiments.

[0072] It should be noted that the phase transition temperature of the target material can be determined by the Gibbs energy of the target material, which can realize accurate thermodynamic property prediction and material behavior prediction. The application of the database in the material experiment process can guide the selection of the material synthesis conditions with the predicted phase transition temperature value, thereby improving the material test efficiency.

[0073] In a second aspect, to achieve the above object, the present application provides a Gibbs energy output device based on an elemental database, comprising: Figure 4 As shown, the present application further provides a Gibbs energy output device based on an elemental database, comprising:

[0074] The acquisition module 10 is configured to acquire structure information of a target element.

[0075] The processing module 20 is configured to determine the Gibbs energy of the target element according to the structure information, and construct an elemental Gibbs energy database according to the Gibbs energy of the target element.

[0076] The processing module 20 is configured to, in response to component information of a target material, query the elemental Gibbs energy database according to the component information to determine the Gibbs energy of a required element.

[0077] The processing module 20 is configured to input the Gibbs energy of the required element into a standardization model to obtain the theoretical Gibbs energy of the target material.

[0078] In some embodiments, the processing module 20 is configured to perform relaxation calculation on the target element according to the structure information to determine a ground state energy value of the target stable structure.

[0079] The processing module 20 is configured to obtain an energy contribution value of the lattice vibration of the target stable structure at each temperature.

[0080] The processing module 20 is configured to determine the Gibbs energy according to the energy contribution value of the lattice vibration and the ground state energy value.

[0081] In some embodiments, the processing module 20 is configured to obtain the structure information corresponding to the target stable structure.

[0082] The processing module 20 is configured to determine the phonon density of states of the target stable structure according to the structure information corresponding to the target stable structure.

[0083] The processing module 20 is configured to determine the energy contribution value of the lattice vibration at each temperature according to the phonon density of states of the target stable structure.

[0084] In some embodiments, the processing module 20 is configured to predict potential crystal structures corresponding to the target element according to the structure information.

[0085] The processing module 20 is configured to retrieve known crystal structures corresponding to the target element according to the material composition in the structure information.

[0086] The processing module 20 is configured to perform relaxation calculation according to the potential crystal structures and the known crystal structures to obtain the ground state energy value of the target stable structure.

[0087] In some embodiments, the processing module 20 is configured to obtain an experimental value of the Gibbs energy of the target element.

[0088] The processing module 20 is configured to screen the theoretical Gibbs energy according to the experimental value of the Gibbs energy to obtain an effective temperature range of the theoretical Gibbs energy.

[0089] The processing module 20 is configured to construct an element Gibbs energy database according to the theoretical Gibbs energy of the target element and the effective temperature range of the theoretical Gibbs energy.

[0090] In some embodiments, the processing module 20 is configured to determine the crystal composition and the crystal structure according to the structure information of the target element.

[0091] The processing module 20 is configured to obtain experimental data corresponding to the target element.

[0092] The processing module 20 is configured to obtain the experimental data corresponding to the target element, the crystal composition, the crystal structure, and the effective temperature range of the Gibbs energy of the element Gibbs energy database.

[0093] In some embodiments, the processing module 20 is configured to determine the phase transition temperature point of the target material according to the Gibbs energy of the target material.

[0094] According to the phase transition temperature point control target experiment;

[0095] Obtain experimental data of the target experiment, and update the elemental Gibbs energy database according to the experimental data of the target experiment and the theoretical Gibbs energy of the target material, to obtain a material Gibbs energy database.

[0096] In a third aspect, to achieve the above object, the present application provides a Gibbs energy output device based on an elemental database, which comprises a memory, a processor, and a Gibbs energy output program based on an elemental database stored in the memory and executable on the processor, and the Gibbs energy output program based on an elemental database is configured to implement the steps of the Gibbs energy output method based on an elemental database as described above.

[0097] In a fourth aspect, to achieve the above object, the present application provides a storage medium having a Gibbs energy output program based on an elemental database stored thereon, and the Gibbs energy output program based on an elemental database, when executed by a processor, implements the steps of the Gibbs energy output method based on an elemental database as described above.

[0098] Finally, it should be noted that: the above embodiments are only used to illustrate the technical solutions of the present application, and not to limit them; although the present application has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that: it can still modify the technical solutions recorded in the foregoing embodiments, or make equivalent replacement to part or all of the technical features; and these modifications or replacements do not make the essence of the corresponding technical solutions deviate from the scope of the technical solutions of the embodiments of the present application, and they should be covered in the scope of the claims and the specification of the present application. Especially, as long as there is no structural conflict, each technical feature mentioned in each embodiment can be combined in any way. The present application is not limited to the specific embodiments disclosed in the text, but includes all technical solutions falling within the scope of the claims.

Claims

1. A Gibbs energy output method based on a single substance database, characterized in that: The Gibbs energy output method based on the single substance database includes: Obtaining the structural information of the target element; Determining the Gibbs energy of the target element according to the structural information, and constructing an element Gibbs energy database according to the Gibbs energy of the target element; In response to component information of the target material, querying the elemental Gibbs energy database according to the component information to determine the Gibbs energy of the required element; The Gibbs energy of the desired element is input into the standardized model to obtain the theoretical Gibbs energy of the target material.

2. The method according to claim 1, wherein Determining the Gibbs energy of the target element according to the structural information includes: Performing relaxation calculation on the target element according to the structural information to determine the ground state energy value of the target stable structure; Obtaining energy contribution values ​​of lattice vibration of the target stable structure at various temperatures; The Gibbs energy is determined according to the energy contribution value of the lattice vibration and the ground state energy value.

3. The method according to claim 2, wherein The obtaining of the energy contribution value of the lattice vibration of the target stable structure at each temperature includes: According to the structural information corresponding to the target stable structure; determining the phonon state density of the target stable structure according to the structural information corresponding to the target stable structure; The energy contribution value of the lattice vibration at each temperature is determined according to the phonon state density of the target stable structure.

4. The method according to claim 2, wherein The performing relaxation calculation on the target element according to the structural information to determine the ground state energy value of the target stable structure includes: predicting a potential crystal structure corresponding to the target element based on the structural information; Retrieving a known crystal structure corresponding to the target element according to the material composition in the structural information; Relaxation calculations are performed based on potential crystal structures and known crystal structures to obtain the ground state energy value of the target stable structure.

5. The method according to claim 1, wherein The step of constructing a single substance Gibbs energy database according to the Gibbs energy of the target single substance comprises: Obtain the experimental value of Gibbs energy of the target element; The theoretical Gibbs energy is screened according to the experimental value of the Gibbs energy to obtain an effective temperature range of the theoretical Gibbs energy; A single substance Gibbs energy database is constructed based on the theoretical Gibbs energy of the target single substance and the effective temperature range of the theoretical Gibbs energy.

6. The method according to claim 5, wherein The constructing of a single substance Gibbs energy database according to the theoretical Gibbs energy of the target single substance and the effective temperature range of the theoretical Gibbs energy also includes: Determining the crystal composition and crystal structure according to the structural information of the target element; Obtain experimental data corresponding to the target element; A Gibbs energy database of a single substance is generated based on the experimental data, crystal composition, crystal structure and effective temperature range of the Gibbs energy corresponding to the target single substance.

7. The method according to claims 1 to 6, characterized in that After inputting the Gibbs energy of the desired element into the standardized model to obtain the theoretical Gibbs energy of the target material, the method further includes: determining a phase transition temperature point of the target material according to the Gibbs energy of the target material; Controlling the target experiment according to the phase transition temperature point; The experimental data of the target experiment are obtained, and the single substance Gibbs energy database is updated according to the experimental data of the target experiment and the theoretical Gibbs energy of the target material to obtain a material Gibbs energy database.

8. A Gibbs energy output device based on a single substance database, characterized in that: The Gibbs energy output device based on the single substance database includes: An acquisition module is used to obtain the structural information of the target element; a processing module, configured to determine the Gibbs energy of a target element according to the structural information, and to construct a single-element Gibbs energy database according to the Gibbs energy of the target element; The processing module is configured to respond to component information of the target material and query the elemental Gibbs energy database to determine the Gibbs energy of the required element according to the component information; The processing module is used to input the Gibbs energy of the required element into a standardized model to obtain the theoretical Gibbs energy of the target material.

9. A Gibbs energy output device based on a single substance database, characterized in that: The device includes: a memory, a processor, and a Gibbs energy output program based on a single-element database stored in the memory and executable on the processor, wherein the Gibbs energy output program based on a single-element database is configured to implement the steps of the Gibbs energy output method based on a single-element database as described in any one of claims 1 to 7.

10. A storage medium, characterized in that: The storage medium stores a Gibbs energy output program based on a single-substance database. When the Gibbs energy output program based on a single-substance database is executed by a processor, the steps of the Gibbs energy output method based on a single-substance database as described in any one of claims 1 to 7 are implemented.

Images