Interface structure characterization method and system, electronic device, and storage medium

Abstract

An interface structure characterization method, comprising: constructing a solid-liquid equilibrium system; acquiring interfacial atomic number density distribution of the solid-liquid equilibrium system; and acquiring interface layers on the basis of the interfacial atomic number density distribution. Compared with previous qualitative characterization methods, characterization parameters of interface structure changes are developed on the basis of computation results of radial distribution functions in interface layers, and the parameters can quantitatively characterize the change characteristics of the interface structure, avoiding the situation where the interface structure can only be qualitatively characterized; the present application can be used for quantitatively characterizing interface structures, can characterize differences in interface structures caused by lattice periodic fields when crystals of different orientations come into contact with melts, structural adjustments needed from melts to crystal melts, and change processes from melts to crystal structures (sudden or gradual changes).

Description

Interface structure characterization method, system, electronic device and storage medium Technical Field

[0001] The present application relates to the field of material calculation technology, and in particular to an interface structure characterization method, a simulation system, an electronic device, and a computer-readable storage medium. Background Art

[0002] Single crystal materials are fundamental to fields such as medicine, high-end manufacturing, semiconductors, and national defense, and are of great significance to modern society. Uncovering the growth mechanisms of crystals and understanding how different external conditions influence their growth are key to achieving breakthroughs in the preparation of high-quality, large-scale single crystals, and have attracted considerable attention from both academia and industry. Analyzing the solid-liquid interface structure through molecular simulation techniques is a crucial tool for uncovering these crystal growth mechanisms.

[0003] The most common methods for interface structure characterization are as follows:

[0004] 1. Density distribution in the direction perpendicular to the interface

[0005] This method is mainly used to characterize the layered atomic structure at the solid-liquid interface in the direction perpendicular to the interface. As shown in Figure 1, the density distribution in the crystal generally shows periodic fluctuations, which is a manifestation of the long-range order of the crystal. In the liquid part, the number density presents a smooth straight line, which is a manifestation of structural disorder in the liquid. At the interface, from crystal to melt, the fluctuation of ion number density gradually weakens. This is a manifestation of the transition from crystal order to liquid disorder. The specific transition form is related to the specific system. In a multi-component system, in addition to the structural order at the interface, there may also be chemical order. The competition between structural order and chemical order may lead to a complex structure at the interface.

[0006] 2. Radial distribution function of atoms within the layer

[0007] At the solid-liquid interface, the liquid near the crystal generally exhibits a layered ordered structure. Intra-layer atoms refer to the atoms in each layer in the direction parallel to the interface in Figure 1. By calculating the radial distribution function between these intra-layer atoms, the structural characteristics in the direction parallel to the interface are characterized. In crystals, due to the existence of long-range order, the radial distribution function generally exhibits a certain periodic oscillation. In liquids, due to the lack of long-range order, the radial distribution function only has a few peaks near zero. At the interface, the radial distribution function is in a transitional state between the two, with long-range fluctuations gradually weakening and short-range fluctuations being retained. Radial distribution can be used as a way to qualitatively characterize the interface structure.

[0008] 3. Two-dimensional density of atoms within the layer and X-RD simulation

[0009] To more intuitively characterize the two-dimensional atomic structure within a layer, two-dimensional density and X-ray diffraction (X-RD) simulations based on this density are commonly used. Similar to interface number density, two-dimensional density is calculated over a period of time to obtain a distribution pattern of atoms within the surface. Based on this, Fourier transforming of the two-dimensional density yields X-RD simulation results, which can be directly compared with experimental results.

[0010] All of the above methods are only qualitative characterization methods, which can qualitatively understand the structural change characteristics of the interface, but cannot quantify the change characteristics of the interface structure. As a result, most of the existing research is qualitative research and cannot further reveal the relationship between the interface structure and the crystal growth mechanism.

[0011] Summary of the Invention

[0012] In view of this, it is necessary to provide an interface structure characterization method, simulation system, electronic device and computer-readable storage medium that can quantitatively characterize the changing characteristics of the interface structure to address the existing technical defects that cannot be quantitatively characterized.

[0013] To solve the above problems, this application adopts the following technical solutions:

[0014] One of the purposes of this application is to provide a method for characterizing interface structure, comprising the following steps:

[0015] Construct a solid-liquid equilibrium system;

[0016] Obtaining an interfacial atomic number density distribution of the solid-liquid equilibrium system;

[0017] Interface stratification is obtained according to the interface atomic density distribution.

[0018] In some embodiments, the step of constructing a solid-liquid equilibrium system specifically includes the following steps:

[0019] Establish a unit cell with a lattice constant of 10×10×10 and perform a temperature increase simulation under an isothermal and isobaric ensemble;

[0020] At a certain moment, the energy or volume of the system changes, and the temperature T1 of the system at that moment is recorded;

[0021] Take five temperatures below the estimated melting point at intervals of 100 K, and take five temperatures above the estimated melting point at intervals of 100 K. At each temperature, calculate the equilibrium lattice constant using an isothermal and isobaric ensemble.

[0022] Use third-order or fourth-order polynomial to fit the relationship between lattice constant and temperature;

[0023] A simulation box is established with a side length in the Z direction that is three times the side length in the X or Y direction. The atoms in the middle part are fixed and relaxed in an isothermal and isobaric system 1000K above the melting point. After the released part melts, the atoms in the middle part are released. In the isothermal and isenthalpic ensemble, the system is iteratively balanced based on the relationship between the lattice constant and temperature.

[0024] In some embodiments, the step of obtaining the interfacial atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps:

[0025] According to the equilibrium system, the system is balanced under the isothermal and isobaric ensemble, and the equilibrium length of the system in the direction perpendicular to the interface is obtained by fitting the length of the simulation box in the direction of the interface. By adjusting the side length of the simulation box, the equilibrium system is converted into an isothermal and isovolumetric ensemble. Using the data of the isothermal and isovolumetric ensemble, the equilibrium length of the system in the direction perpendicular to the interface is obtained by fitting the length of the simulation box in the direction perpendicular to the interface. Divide the layer into multiple thin layers, calculate the atomic number density in each thin layer, and obtain the interface atomic density distribution.

[0026] In some embodiments, the step of obtaining interface stratification according to the interface atomic density distribution specifically includes the following steps:

[0027] According to the reference layer g refer , calculate the deviation of the radial distribution function between layers, the calculation formula is as follows:

[0028] g(i) is the in-plane radial distribution function in the i-th thin layer, g refer is the radial distribution function within a thin layer, which can be a crystal, a melt, or any thin layer near an interface. The function is used as a reference value to calculate the deviation. In some embodiments, based on the reference layer g refer In the step of calculating the deviation of the radial distribution function between layers, the reference layer includes a layer in the crystal near the interface, a layer in the melt near the interface, or a neighboring layer.

[0029] In some embodiments, when the reference layer is a neighboring layer, before selecting the neighboring layer, the interface layers are first numbered, starting from a layer of the crystal near the interface and numbered as 1, until no obvious atomic density fluctuation is seen in the melt. When the neighboring layer is selected as the reference layer, the number of layers of g(i) is greater than that of g(i). refer One floor larger.

[0030] The second object of this application is to provide a characterization system for the interface structure characterization method, comprising:

[0031] System construction unit, used to construct a solid-liquid equilibrium system;

[0032] An interface atomic density distribution unit, used to obtain the interface atomic density distribution of the solid-liquid equilibrium system;

[0033] An interface stratification unit is used to obtain interface stratification according to the interface atomic density distribution.

[0034] The third object of this application is to provide an electronic device comprising a processor, a memory and a communication interface, wherein the memory stores one or more programs, and the one or more programs are executed by the processor, and the one or more programs include instructions for executing the steps in any one of the methods described.

[0035] A fourth object of the present application is to provide a computer-readable storage medium, wherein the computer-readable storage medium stores a computer program for electronic data exchange, wherein the computer program enables a computer to execute the steps of the described method.

[0036] This application adopts the above technical solution, and its beneficial effects are as follows:

[0037] The interface structure characterization method, system, electronic device and computer-readable storage medium provided in the present application construct a solid-liquid equilibrium system to obtain the interface atomic number density distribution of the solid-liquid equilibrium system, and obtain interface stratification based on the interface atomic density distribution. Compared with previous qualitative characterization methods, the present application develops a characterization parameter for interface structure changes based on the calculation results of the radial distribution function in the interface layer. This parameter can quantitatively characterize the changing characteristics of the interface structure, avoiding the situation where only qualitative characterization of the interface structure can be achieved. It can be used to quantitatively characterize the interface structure, and can characterize the difference in interface structure caused by the lattice periodic field when different crystal orientations contact the melt, the structural adjustment required from the melt to the crystal melt, and the change process from the melt to the crystal structure (sudden change or gradual change). It can be widely used in interface structure characterization during crystal growth, and is applicable to the solid-liquid interface structure characterization of material systems such as metal elements, multi-metal elements, metal oxides, non-metal elements, and non-metal compounds. BRIEF DESCRIPTION OF THE DRAWINGS

[0038] In order to more clearly illustrate the technical solutions of the embodiments of the present application, the following briefly introduces the drawings required for use in the embodiments of the present application or the description of the prior art. Obviously, the drawings described below are only some embodiments of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without any creative work.

[0039] FIG1 is a flowchart of the steps of the interface structure characterization method provided in Example 1 of the present invention.

[0040] FIG2 is a schematic diagram showing the principle of the interface structure characterization method provided in Example 1 of the present invention.

[0041] FIG3 shows the number density distribution of aluminum atoms and oxygen atoms along the C-axis in the sapphire system provided in Example 1 of the present invention.

[0042] FIG4 shows the solid-liquid interface number density distribution and the interlayer radial distribution function deviation in the c-axis, a-axis and m-axis systems of aluminum oxide provided in Example 1 of the present invention.

[0043] FIG5 shows the simulated growth results of sapphire in the c-axis, a-axis and m-axis systems provided in Example 1 of the present invention.

[0044] FIG6 is a schematic structural diagram of an interface structure characterization system provided in Example 2 of the present invention.

[0045] FIG7 is a schematic diagram showing the interface structure characterization of the laser crystal yttrium aluminum garnet (YAG) provided in Example 2 of the present invention, along with the density and interlayer radial distribution function deviation.

[0046] FIG8 is a schematic structural diagram of an electronic device provided in Example 3 of the present invention. DETAILED DESCRIPTION

[0047] The following describes in detail embodiments of the present application, examples of which are shown in the accompanying drawings, wherein the same or similar reference numerals throughout represent the same or similar elements or elements having the same or similar functions. The embodiments described below with reference to the accompanying drawings are exemplary and are intended to be used to explain the present application, and should not be construed as limiting the present application.

[0048] In the description of this application, it should be understood that the terms "upper", "lower", "horizontal", "inside", "outside", etc., indicating orientations or positional relationships, are based on the orientations or positional relationships shown in the accompanying drawings, and are only for the convenience of describing this application and simplifying the description, rather than indicating or implying that the device or element referred to must have a specific orientation, be constructed and operated in a specific orientation, and therefore should not be understood as a limitation on this application.

[0049] Furthermore, the terms "first" and "second" are used for descriptive purposes only and should not be construed as indicating or implying relative importance or implicitly specifying the number of the technical features being referred to. Thus, a feature defined as "first" or "second" may explicitly or implicitly include one or more of the features. Throughout the description of this application, "plurality" means two or more, unless otherwise specifically defined.

[0050] In order to make the purpose, technical solutions and advantages of this application more clear, this application is further described in detail below with reference to the accompanying drawings and embodiments.

[0051] Example 1

[0052] Please refer to FIG1 and FIG2 , which are respectively a flow chart and a schematic diagram of the interface structure characterization method provided in this embodiment, including the following steps S110 to S130 . The specific implementation method of each step is described in detail below.

[0053] Step S110: constructing a solid-liquid equilibrium system.

[0054] In this embodiment, constructing a solid-liquid equilibrium system specifically includes:

[0055] First, create a unit cell with a size of 10×10×10 times the lattice constant and perform a temperature ramp simulation in an isothermal and isobaric ensemble. During the simulation, observe the changes in the system's energy or volume over time. At a certain point, the system's energy or volume jumps, and the temperature at that moment is recorded as T1 = 3200. The estimated melting point of the system is approximately equal to T1 - 0.1*T1 = 2680K, which serves as the basis for calculating the lattice constant and volume. Next, select five temperatures at intervals of 100K below the estimated melting point and five temperatures at intervals of 100K above the estimated melting point. At each temperature, calculate the equilibrium lattice constant using the isothermal and isobaric ensemble. Fit the temperature dependence of the lattice constant using a third- or fourth-order polynomial. Finally, create a simulation box with a side length in the Z direction that is three times the side length in the X or Y direction. Fix the atoms in the center and relax in an isothermal and isobaric system above the melting point of 1000K. After the released part melts, the atoms in the fixed part are released. Under the isothermal and isenthalpic ensemble, the system is iteratively balanced, taking into account the relationship between the lattice constant and temperature. The temperature at which the system is balanced is the melting point.

[0056] Step S120: obtaining the interface atomic density distribution of the solid-liquid equilibrium system.

[0057] In this embodiment, the step of obtaining the interfacial atomic density distribution of the solid-liquid equilibrium system specifically includes the following steps: according to the equilibrium system, the system is balanced under an isothermal and isobaric ensemble, the length of the simulation box in the direction of the interface is fitted to obtain the equilibrium length in the direction perpendicular to the interface, the equilibrium system is converted into an isothermal and isovolumetric ensemble by adjusting the side length of the simulation box, and the data of the isothermal and isovolumetric ensemble are used to obtain the equilibrium length in the direction perpendicular to the interface. Divide the sample into multiple thin layers, calculate the atomic number density in each thin layer, and calculate the interface atomic density distribution.

[0058] Step S130: obtaining interface stratification according to the interface atomic density distribution.

[0059] In this embodiment, the step of obtaining interface stratification according to the interface atomic density distribution specifically includes the following steps:

[0060] According to the reference layer g refer, calculate the deviation of the radial distribution function between layers, the calculation formula is as follows:

[0061] g(i) is the in-plane radial distribution function in the i-th thin layer, g refer is the radial distribution function within a thin layer, which is the neighboring thin layer near the interface. The deviation is calculated using this function as a reference value.

[0062] It can be understood that there are many ways to select the reference layer, namely, a layer in the crystal near the interface, a layer in the melt near the interface, and a neighboring layer. These three selection methods can characterize how the melt structure transitions to the crystal structure. The first and second selection methods express the same meaning, that is, the difference between the in-plane structure in the interface and the structure of a layer of crystal or melt. These two selection methods focus more on characterizing the difference between crystal planes of different orientations and melt structures. The third is to use the neighboring layer as the reference layer. Before selecting the neighboring layer, the layers of the interface are numbered first, starting with a layer of the crystal near the interface and numbering it as 1, until no obvious atomic density fluctuations are seen in the melt. When the neighboring layer is selected as the reference layer, the number of layers of g(i) is larger than that of g refer One floor larger.

[0063] The above method was verified in sapphire and yttrium aluminum garnet systems, and the method is feasible. Figure 3 shows the density distribution of aluminum atoms and oxygen atoms along the C-axis in the sapphire system. In this embodiment, the neighboring layer is used as a reference layer, and the difference in the radial distribution function in the interface layer is quantitatively calculated. As shown in Figure 4, the interface in the C-axis direction of sapphire is a structural mutation interface. Within the scope of one layer, the deviation value of the radial distribution function suddenly changes from near zero to a maximum value. As shown in Figure 5, the dotted line is the position where the crystal starts to grow, the seed crystal is on the left, and the newly grown crystal and melt are on the right (the growth results of the three systems of sapphire c, a and m-axis are simulated, among which the c-axis cannot grow epitaxially according to the seed crystal lattice period, while the other two directions can). Subsequent growth simulations also prove that these two systems cannot grow epitaxially according to the seed crystal lattice. By selecting a layer in the crystal as a reference, calculations show that the interface structure differences are different in different orientations.

[0064] Compared with the previous qualitative characterization method, the interface structure characterization method provided in Example 1 of the present application develops a characterization parameter for interface structure changes based on the calculation results of the radial distribution function in the interface layer. This parameter can quantitatively characterize the changing characteristics of the interface structure, avoiding the situation where the interface structure can only be qualitatively characterized. It can be used to quantitatively characterize the interface structure, and can characterize the difference in interface structure caused by the lattice periodic field when different crystal orientations come into contact with the melt, how much structural adjustment is required from the melt to the crystal melt, and the change process from the melt to the crystal structure (mutation or gradual change). It is difficult for a mutation system to grow epitaxially according to the seed crystal lattice period, while a gradual change system can grow epitaxially according to the seed crystal lattice period. A mutation system refers to a system in which the value of deviation changes from a minimum value of near zero to a maximum value in the entire interface range within a layer.

[0065] Example 2

[0066] Please refer to Figure 6, which is a schematic diagram of the structure of the interface structure characterization system provided in Example 2, including a system construction unit 110, an interface atomic density distribution unit 120, and an interface stratification unit 130. The specific implementation of each step is described in detail below.

[0067] The system construction unit 110 is used to construct a solid-liquid equilibrium system.

[0068] In this embodiment, the construction of a solid-liquid equilibrium system of yttrium aluminum garnet in the 0001 direction is taken as an example. Constructing the solid-liquid equilibrium system specifically includes: first establishing a unit cell of 10×10×10 times the lattice constant, and performing a temperature increase simulation under an isothermal and isobaric ensemble. During the simulation, observe the change of the system energy or volume over time. At a certain moment, the system energy or volume jumps, and the temperature of the system at this time is recorded as T1=2700K. The estimated melting point of the system is approximately equal to T1-0.1*T1=2430K, which is used as the basis for calculating the lattice constant and volume. Then, 5 temperatures are taken at intervals of 100K below the estimated melting point, and 5 temperatures are taken at intervals of 100K above the estimated melting point. At each temperature, the equilibrium lattice constant is calculated using an isothermal and isobaric ensemble. Use a third-order or fourth-order polynomial to fit the relationship between the lattice constant and temperature. Finally, a simulation box is created with a side length in the Z direction that is three times the side length in the X or Y direction. The atoms in the center are fixed and allowed to relax in an isothermal and isobaric system 1000K above the melting point. After the released part melts, the fixed atoms in the center are released and the system is iteratively equilibrated in an isothermal and isenthalpic ensemble, taking into account the relationship between the lattice constant and temperature. The temperature at which the system is at equilibrium is the melting point.

[0069] The interface atomic number density 120 is calculated to obtain the interface atomic number density distribution of the solid-liquid equilibrium system.

[0070] In this embodiment, the step of obtaining the interface atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps: according to the equilibrium system, the system is balanced in an isothermal and isobaric ensemble, and the equilibrium length in the direction perpendicular to the interface is calculated by fitting the side length of the simulation box in the direction perpendicular to the interface, and the equilibrium system is converted into an isothermal and isovolumetric ensemble by adjusting the side length of the simulation box, and the data of the isothermal and isovolumetric ensemble are used to calculate the equilibrium length in the direction perpendicular to the interface. Divide the sample into multiple thin layers, calculate the atomic number density in each thin layer, and obtain the interface atomic density distribution.

[0071] The interface structure deviation is calculated by obtaining the interface layered structure deviation according to the interface atomic density distribution.

[0072] In this embodiment, the step of obtaining interface stratification according to the interface atomic number density distribution specifically includes the following steps:

[0073] According to the reference layer g refer , calculate the deviation of the radial distribution function between layers, the calculation formula is as follows:

[0074] g(i) is the in-plane radial distribution function in the i-th thin layer, g refer is the radial distribution function within a thin layer, which is the neighboring thin layer near the interface. The deviation is calculated using this function as a reference value.

[0075] It can be understood that there are many ways to select the reference layer, namely, a layer in the crystal near the interface, a layer in the melt near the interface, and a neighboring layer. These three selection methods can characterize how the melt structure transitions to the crystal structure. The first and second selection methods express the same meaning, that is, the difference between the in-plane structure in the interface and the structure of a layer of crystal or melt. These two selection methods focus more on characterizing the difference between crystal planes of different orientations and melt structures. The third is to use the neighboring layer as the reference layer. Before selecting the neighboring layer, the layers of the interface are numbered first, starting with a layer of the crystal near the interface and numbering it as 1, until no obvious atomic density fluctuations are seen in the melt. When the neighboring layer is selected as the reference layer, the number of layers of g(i) is larger than that of g refer One floor larger.

[0076] Please refer to FIG7 , which is a schematic diagram of the structure of the laser crystal yttrium aluminum garnet (YAG) interface structure characterization system provided in Example 2 of the present invention, and shows the density and interlayer radial distribution function deviation.

[0077] Compared with the previous qualitative characterization method, the interface structure characterization system provided in Example 2 of the present application has developed a characterization parameter for interface structure changes based on the calculation results of the radial distribution function in the interface layer. This parameter can quantitatively characterize the changing characteristics of the interface structure, avoiding the situation where the interface structure can only be qualitatively characterized. It can be used to quantitatively characterize the interface structure, and can characterize the difference in interface structure caused by the lattice periodic field when different crystal orientations come into contact with the melt, how much structural adjustment is required from the melt to the crystal melt, and the change process from the melt to the crystal structure (mutation or gradual change). It is difficult for a mutation system to grow epitaxially according to the seed crystal lattice period, while a gradual change system can grow epitaxially according to the seed crystal lattice period. A mutation system refers to a system in which the value of deviation changes from a minimum value of near zero to a maximum value in the entire interface range within a layer.

[0078] Example 3

[0079] Please refer to Figure 8, which is a structural diagram of an electronic device provided in an embodiment of the present application. The medical device includes: one or more processors, one or more memories, one or more communication interfaces, and one or more programs; the one or more programs are stored in the memory and are configured to be executed by the one or more processors.

[0080] The above program includes instructions for performing the following steps:

[0081] Construct a solid-liquid equilibrium system;

[0082] Obtaining an interfacial atomic density distribution of the solid-liquid equilibrium system;

[0083] Interface stratification is obtained according to the interface atomic density distribution.

[0084] Among them, all relevant contents of each scenario involved in the above method embodiment can be referred to the functional description of the corresponding functional module, and will not be repeated here.

[0085] It should be understood that the above-mentioned memory may include read-only memory and random access memory, and provides instructions and data to the processor. A portion of the memory may also include non-volatile random access memory. For example, the memory may also store information about the device type.

[0086] In the embodiments of the present application, the processor of the above-mentioned device may be a central processing unit (CPU), and the processor may also be other general-purpose processors, digital signal processors (DSPs), application-specific integrated circuits (ASICs), field-programmable gate arrays (FPGAs) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc. The general-purpose processor may be a microprocessor or any conventional processor, etc.

[0087] It should be understood that the "at least one" involved in the embodiments of the present application refers to one or more, and "plurality" refers to two or more. "And / or" describes the association relationship of associated objects, indicating that three relationships may exist. For example, A and / or B can represent: the existence of A alone, the existence of A and B at the same time, and the existence of B alone, where A and B can be singular or plural. The character " / " generally indicates that the previous and subsequent associated objects are in an "or" relationship. "At least one of the following items" or similar expressions refers to any combination of these items, including any combination of single items or plural items. For example, at least one of a, b, or c can represent: a, b, c, ab, ac, bc, or abc, where a, b, c can be single or multiple.

[0088] Furthermore, unless otherwise indicated, ordinal numbers such as "first" and "second" in the embodiments of this application are used to distinguish multiple objects and are not used to define the order, timing, priority, or importance of multiple objects. For example, the first information and the second information are only used to distinguish different information and do not indicate differences in content, priority, transmission order, or importance between the two information.

[0089] During implementation, each step of the above method can be completed by an integrated logic circuit of hardware in a processor or by instructions in the form of software. The steps of the method disclosed in conjunction with the embodiments of the present application can be directly embodied as being executed by a hardware processor, or can be executed by a combination of hardware and software units in the processor. The software unit can be located in a storage medium mature in the art, such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory, or an electrically erasable programmable memory, a register, etc. The storage medium is located in a memory, and the processor executes the instructions in the memory, and in combination with its hardware, completes the steps of the above method. To avoid repetition, a detailed description is not given here.

[0090] An embodiment of the present application also provides a computer storage medium, wherein the computer storage medium stores a computer program for electronic data exchange, and the computer program enables a computer to execute part or all of the steps of any method described in the above method embodiments.

[0091] The present application also provides a computer program product comprising a non-transitory computer-readable storage medium storing a computer program, wherein the computer program is operable to cause a computer to execute some or all of the steps of any of the methods described in the above method embodiments. The computer program product may be a software installation package.

[0092] It should be noted that for the aforementioned method embodiments, for the sake of simplicity, they are all expressed as a series of action combinations, but those skilled in the art should be aware that this application is not limited by the order of the actions described, because according to this application, certain steps can be performed in other orders or simultaneously. Secondly, those skilled in the art should also be aware that the embodiments described in the specification are all preferred embodiments, and the actions and modules involved are not necessarily required by this application.

[0093] In the above embodiments, the description of each embodiment has its own focus. For parts that are not described in detail in a certain embodiment, reference can be made to the relevant descriptions of other embodiments.

[0094] In the several embodiments provided in this application, it should be understood that the disclosed devices can be implemented in other ways. For example, the device embodiments described above are only schematic. For example, the division of the above-mentioned units is only a logical function division. In actual implementation, there may be other division methods, such as multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some interfaces, and the indirect coupling or communication connection of devices or units can be electrical or other forms.

[0095] The units described above as separate components may or may not be physically separate, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed across multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the embodiments of the present application.

[0096] In addition, the functional units in the various embodiments of the present application may be integrated into a single processing unit, or each unit may exist physically separately, or two or more units may be integrated into a single unit. The aforementioned integrated units may be implemented in the form of hardware or software functional units.

[0097] If the above-mentioned integrated unit is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable memory. Based on this understanding, the technical solution of the present application is essentially or the part that contributes to the prior art or all or part of the technical solution can be embodied in the form of a software product. The computer software product is stored in a memory and includes several instructions for enabling a computer device (which can be a personal computer, server or TRP, etc.) to execute all or part of the steps of the various embodiments of the present application. The aforementioned memory includes: various media that can store program codes, such as a USB flash drive, a read-only memory (ROM), a random access memory (RAM), a mobile hard disk, a magnetic disk or an optical disk.

[0098] Those skilled in the art will understand that all or part of the steps in the various methods of the above embodiments can be completed by instructing the relevant hardware through a program, and the program can be stored in a computer-readable memory, which may include: a flash drive, ROM, RAM, a magnetic disk or an optical disk, etc.

[0099] It can be understood that the various technical features of the above-described embodiments can be combined arbitrarily. In order to make the description concise, not all possible combinations of the various technical features in the above-described embodiments are described. However, as long as there is no contradiction in the combination of these technical features, they should be considered to be within the scope of this specification.

[0100] The above are merely preferred embodiments of the present application and only specifically describe the technical principles of the present application. These descriptions are intended only to explain the principles of the present application and should not be construed in any way as limiting the scope of protection of the present application. Based on the explanations herein, any modifications, equivalent substitutions, and improvements made within the spirit and principles of the present application, as well as other specific implementations of the present application that can be conceived by those skilled in the art without inventive effort, shall be included within the scope of protection of the present application.

Claims

1. A method for characterizing an interface structure, characterized in that: The steps include: Construct a solid-liquid equilibrium system; Obtaining the interfacial atomic density distribution of the solid-liquid equilibrium system; The interface stratification is obtained according to the interface atomic density distribution.

2. The method for characterizing an interface structure according to claim 1, characterized in that: The steps of constructing a solid-liquid equilibrium system specifically include the following steps: Establish a unit cell with 10×10×10 times the lattice constant and perform a temperature increase simulation under an isothermal and isobaric ensemble; At a certain moment, the energy or volume of the system changes, and the temperature T1 of the system at that moment is recorded; Take 5 temperatures at intervals of 100K below the estimated melting point and 5 temperatures at intervals of 100K above the estimated melting point. At each temperature, calculate the equilibrium lattice constant using an isothermal and isobaric ensemble. Use third-order or fourth-order polynomial to fit the relationship between lattice constant and temperature; A simulation box is built with a side length in the Z direction that is three times the side length in the X or Y direction. The atoms in the middle part are fixed and relaxed in an isothermal and isobaric system 1000K above the melting point. After the released part melts, the atoms in the fixed middle part are released. In the isothermal and isenthalpic ensemble, the system is iteratively balanced based on the relationship between the lattice constant and temperature.

3. The interface structure characterization method according to claim 1, characterized in that: The step of obtaining the interfacial atomic density distribution of the solid-liquid equilibrium system specifically includes the following steps: According to the equilibrium system, the equilibrium system is balanced under an isothermal and isobaric ensemble, and the equilibrium length in the direction perpendicular to the interface is calculated by fitting the side length of the simulation box in the direction perpendicular to the interface. By adjusting the side length of the simulation box, the equilibrium system is converted into an isothermal and isovolumetric ensemble, and the data of the isothermal and isovolumetric ensemble are used to calculate the equilibrium length in the direction perpendicular to the interface. Divide the sample into multiple thin layers, calculate the atomic number density in each thin layer, and obtain the interface atomic number density distribution.

4. The method for characterizing an interface structure according to claim 1, wherein: The step of obtaining the interface stratification according to the interface atomic density distribution specifically includes the following steps: According to the reference layer g refer , calculate the deviation of the radial distribution function between layers, the calculation formula is as follows: g(i) is the in-plane radial distribution function in the i-th thin layer, g refer is the radial distribution function within a thin layer, which can be a crystal, a melt, or any thin layer near an interface. The deviation is calculated using this function as a reference value.

5. The method for characterizing an interface structure according to claim 4, characterized in that: According to the reference layer g refer In the step of calculating the deviation of the radial distribution function between layers, the reference layer includes a layer in the crystal near the interface, a layer in the melt near the interface, or a neighboring layer.

6. The method for characterizing an interface structure according to claim 5, characterized in that: When the reference layer is a neighboring layer, before selecting the neighboring layer, the interface layers are first numbered, starting from a layer of the crystal near the interface and numbered 1 until no obvious atomic density fluctuation is seen in the melt. When the neighboring layer is selected as the reference layer, the number of layers of g(i) is greater than g refer One floor larger.

7. A characterization system for the interface structure characterization method according to claim 1, characterized in that: include: System construction unit, used to construct a solid-liquid equilibrium system; An interfacial atomic thin layer is used to obtain the interfacial atomic number density distribution of the solid-liquid equilibrium system; The interface stratification unit is used to obtain the interface stratification according to the interface atomic number density distribution.

8. An electronic device, characterized in that: The method comprises a processor, a memory and a communication interface, wherein the memory stores one or more programs, and the one or more programs are executed by the processor, and the one or more programs include instructions for executing the steps in the method according to any one of claims 1 to 6.

9. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores a computer program for electronic data exchange, wherein the computer program enables a computer to execute the steps of the method according to any one of claims 1 to 6.

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