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

Abstract

The interface structure characterization method provided in the application comprises the following steps: constructing a solid-liquid equilibrium system, obtaining the interface atomic number density distribution of the solid-liquid equilibrium system, and obtaining the interface layering according to the interface atomic number density distribution. Compared with the previous qualitative characterization method, the application develops a characterization parameter of interface structure change based on the calculation result of the radial distribution function in the interface layer. The parameter can quantitatively characterize the change characteristics of the interface structure, avoids the situation that the interface structure can only be qualitatively characterized, and can be used for quantitatively characterizing the interface structure. The parameter can characterize the difference in the interface structure caused by the lattice period field when different crystal orientations contact with the melt, the structural adjustment required from the melt to the crystal, and the change process (abrupt change or gradual change) of the structure from the melt to the crystal.

Description

Technical Field

[0001] This application relates to the field of materials computation technology, and in particular to an interface structure characterization method, simulation system, electronic device and computer-readable storage medium. Background Technology

[0002] Single-crystal materials are fundamental to fields such as medicine, high-end manufacturing, semiconductors, and defense, and are of great significance to modern society. Revealing the crystal growth mechanism and understanding the effects of different external conditions on crystal growth are key to achieving breakthroughs in the preparation of high-quality, large-size single crystals, and have consistently attracted attention from both academia and industry. Analyzing the solid-liquid interface structure using molecular simulation techniques is an important method for revealing the crystal growth mechanism.

[0003] The following are common representations of interface structure:

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

[0005] This method primarily characterizes the layered atomic structure at the solid-liquid interface, perpendicular to the interface direction. For example... Figure 1 As shown, ionic number density generally exhibits a periodic, fluctuating distribution in crystals, reflecting the long-range order of crystals. In the liquid phase, the number density shows a stable linear pattern, indicating structural disorder in liquids. At the interface, the fluctuations in ionic number density gradually decrease from crystal to melt. This reflects the transition from order in crystals to disorder in liquids. The specific form of this transition depends on the specific system. In multi-component systems, in addition to structural order at the interface, chemical order may also exist. The competition between structural and chemical order can lead to complex interfacial structures.

[0006] 2. Intralayer atomic radial distribution function

[0007] In solid-liquid interfaces, the liquid near the crystal typically exhibits a layered, ordered structure. The atoms within a layer refer to those along the direction parallel to the interface. Figure 1 Within each layer of atoms, the radial distribution function (RBF) is calculated to characterize the structural features along the interface direction. In crystals, due to the presence of long-range order, the RBF generally exhibits some periodic oscillation. In liquids, due to the lack of long-range order, the RBF only has a few peaks near zero. At the interface, the RBF is in a transitional state, with long-range fluctuations gradually weakening while short-range fluctuations are preserved. The radial distribution can serve as a method for qualitatively characterizing interface structure.

[0008] 3. Intralayer atomic two-dimensional density and X-RD simulation

[0009] To more intuitively characterize the two-dimensional structure of atoms within a layer, two-dimensional density and X-RD simulations based on two-dimensional density are commonly used methods. Similar to interface number density, two-dimensional density calculates the density of two-dimensional atoms within the plane over a period of time, obtaining a distribution pattern of atoms within the plane. Based on this, a Fourier transform of the two-dimensional density yields the X-RD simulation results, which can be directly compared with experimental results.

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

[0011] Therefore, 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 features of interface structure, addressing the existing technical deficiencies that cannot quantitatively characterize interface structures.

[0012] To solve the above problems, this application adopts the following technical solution:

[0013] One of the objectives of this application is to provide a method for characterizing interface structures, comprising the following steps:

[0014] Constructing a solid-liquid equilibrium system;

[0015] Obtain the interfacial atomic number density distribution of the solid-liquid equilibrium system;

[0016] Interface layering is obtained based on the interface atomic density distribution.

[0017] In some embodiments, the step of constructing a solid-liquid equilibrium system specifically includes the following steps:

[0018] A unit cell with a lattice constant of 10×10×10 was constructed, and a temperature rise simulation was performed under an isothermal and isobaric ensemble.

[0019] At a certain moment, the energy or volume of the system changes abruptly, and the temperature T1 of the system at this moment is recorded.

[0020] Five temperatures were taken at 100K intervals below the estimated melting point and five temperatures were taken at 100K intervals above the estimated melting point. At each temperature, the equilibrium lattice constant was calculated using the isothermal and isobaric ensemble.

[0021] The relationship between lattice constant and temperature is fitted using third- or fourth-order polynomials.

[0022] Construct a simulated 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 middle part and relax them in an isothermal and isobaric system 1000K above the melting point. After the released part melts, release the atoms in the fixed middle part. Under an isothermal and isenthalpic ensemble, combine the relationship between the lattice constant and temperature to iteratively equilibrium the system.

[0023] In some embodiments, the step of obtaining the interfacial atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps:

[0024] Based on the equilibrium system, under an isothermal and isobaric ensemble, the equilibrium length of the system in the vertical interface direction is obtained by fitting the length of the simulated box in the direction of the interface. By adjusting the side length of the simulated box, the equilibrium system is transformed into an isothermal and isovolute ensemble. Using the data from the isothermal and isovolute ensemble, the equilibrium length of the system in the vertical interface direction is... Divide the material into multiple thin layers, calculate the atomic number density in each thin layer, and obtain the atomic density distribution at the interface.

[0025] In some embodiments, the step of obtaining interface layering based on the interface atomic density distribution specifically includes the following steps:

[0026] According to reference layer g refer The deviation of the radial distribution function between layers is calculated using the following formula:

[0027]

[0028] g(i) is the in-plane radial distribution function in the i-th thin layer. refer Let g be a radial distribution function within a thin layer, which can be any thin layer near a crystal, melt, or interface. The deviation is calculated using this function as a reference value. In some embodiments, the deviation is calculated 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 nearest-neighbor layer, the layers at the interface are numbered before selecting the nearest-neighbor layer, starting from a certain layer of the crystal near the interface and numbered from 1 until no obvious atomic density fluctuation is seen in the melt. When selecting the nearest-neighbor layer as the reference layer, the number of layers in g(i) is greater than that in g. refer One floor larger.

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

[0031] System building blocks, used to construct solid-liquid equilibrium systems;

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

[0033] An interface layering unit is used to obtain interface layering based on the interface atomic density distribution.

[0034] A third objective of this application is to provide an electronic device including 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, the one or more programs including instructions for performing steps in any of the methods described herein.

[0035] Fourthly, this application provides a computer-readable storage medium that stores a computer program for electronic data interchange, wherein the computer program causes a computer to perform the steps of the method described.

[0036] The present 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 this application construct a solid-liquid equilibrium system, obtain the interface atomic number density distribution of the solid-liquid equilibrium system, and obtain interface layering based on the interface atomic density distribution. Compared with previous qualitative characterization methods, this application develops a characterization parameter for interface structure changes based on the calculation results of the radial distribution function within the interface layer. This parameter can quantitatively characterize the change characteristics of the interface structure, avoiding the situation where only qualitative characterization of the interface structure is possible. 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, the amount of structural adjustment required from the melt to the crystal melt, and the change process (abrupt or gradual) from the melt to the crystal structure. It can be widely used for interface structure characterization during crystal growth and is applicable to solid-liquid interface structure characterization of material systems such as metallic elements, multi-metallic compounds, metal oxides, non-metallic elements, and non-metallic compounds. Attached Figure Description

[0038] To more clearly illustrate the technical solutions of the embodiments of this application, the drawings used in the description of the embodiments of this application or the prior art will be briefly introduced below. Obviously, the drawings described below are only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0039] Figure 1 The flowchart illustrates the steps of the interface structure characterization method provided in Embodiment 1 of the present invention.

[0040] Figure 2 This is a schematic diagram illustrating the principle of the interface structure characterization method provided in Embodiment 1 of the present invention.

[0041] Figure 3 The number density distribution of aluminum and oxygen atoms along the C-axis in the sapphire system provided in Embodiment 1 of the present invention.

[0042] Figure 4 The solid-liquid interface number density distribution and interlayer radial distribution function deviation in the three systems of alumina (c, a, and m-axis) provided in Embodiment 1 of the present invention.

[0043] Figure 5 The simulated growth results of the c, a and m-axis systems of sapphire provided in Embodiment 1 of the present invention.

[0044] Figure 6 This is a schematic diagram of the interface structure characterization system provided in Embodiment 2 of the present invention.

[0045] Figure 7 The schematic diagram of the interface structure of the laser crystal yttrium aluminum garnet (YAG) provided in Embodiment 2 of the present invention shows the density and the deviation of the interlayer radial distribution function.

[0046] Figure 8 This is a schematic diagram of the structure of the electronic device provided in Embodiment 3 of the present invention. Detailed Implementation

[0047] The embodiments of this application are described in detail below. Examples of these embodiments are shown in the accompanying drawings, wherein the same or similar reference numerals denote the same or similar elements or elements having the same or similar functions throughout. The embodiments described below with reference to the accompanying drawings are exemplary and intended to explain this application, and should not be construed as limiting this application.

[0048] In the description of this application, it should be understood that the terms "upper", "lower", "horizontal", "inner", "outer", etc., indicate the orientation or positional relationship based on the orientation or positional relationship shown in the accompanying drawings, and are only for the convenience of describing this application and simplifying the description, and do not indicate or imply that the device or element referred to must have a specific orientation, or be constructed and operated in a specific orientation, and therefore should not be construed as a limitation of 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 technical features indicated. Thus, a feature defined as "first" or "second" may explicitly or implicitly include one or more of that feature. In the description of this application, "multiple" means two or more, unless otherwise explicitly specified.

[0050] To make the objectives, technical solutions, and advantages of this application clearer, the following detailed description is provided in conjunction with the accompanying drawings and embodiments.

[0051] Example 1

[0052] Please see Figure 1 and Figure 2 The following are flowcharts and schematic diagrams of the interface structure characterization method provided in this embodiment, including steps S110 to S130. The specific implementation of each step is described in detail below.

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

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

[0055] First, a unit cell with a lattice constant of 10 × 10 × 10 is constructed, and a temperature-increasing simulation is performed under an isothermal and isobaric ensemble. During the simulation, the changes in system energy or volume over time are observed. At a certain moment, the system energy or volume jumps, and the temperature at this moment is recorded as T1 = 3200 K. The estimated melting point of the system is approximately equal to T1 - 0.1 * T1 = 2680 K, which is used as the basis for calculating the lattice constant and volume. Then, five temperatures are taken at 100 K intervals below the estimated melting point and five temperatures are taken at 100 K intervals above the estimated melting point. At each temperature, the equilibrium lattice constant is calculated using an isothermal and isobaric ensemble. The relationship between the lattice constant and temperature is fitted using a third-order or fourth-order polynomial. Finally, a simulation box with a side length in the Z direction three times that in the X or Y direction is constructed, the atoms in the middle are fixed, and relaxation is performed in an isothermal and isobaric system 1000 K above the melting point. After the released portion melts, the atoms in the fixed middle portion are released, and the system is iteratively brought to equilibrium under isothermal and isenthalpic ensembles, taking into account the relationship between the lattice constant and temperature. The temperature at which the system reaches equilibrium is the melting point.

[0056] Step S120: Obtain the interfacial 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: Based on the equilibrium system, under an isothermal and isobaric ensemble, by fitting the length of a simulated box in the interfacial direction, the equilibrium length in the perpendicular interfacial direction is obtained; by adjusting the side length of the simulated box, the equilibrium system is converted into an isothermal and isovolute ensemble; using the data from the isothermal and isovolute ensemble, the equilibrium length in the perpendicular interfacial direction is obtained... Divide the material into multiple thin layers, calculate the atomic number density in each thin layer, and calculate the atomic density distribution at the interface.

[0058] Step S130: Obtain interface layering based on the interface atomic density distribution.

[0059] In this embodiment, the step of obtaining interface layering based on the interface atomic density distribution specifically includes the following steps:

[0060] According to reference layer g refer The deviation of the radial distribution function between layers is calculated using the following formula:

[0061]

[0062] g(i) is the in-plane radial distribution function in the i-th thin layer. refer Let be the radial distribution function within a certain thin layer, which is a neighboring thin layer near the interface. Using this function as a reference value, the deviation is calculated.

[0063] It is understandable that there are multiple ways to select the reference layer, namely, a layer in the crystal near the interface, a layer in the melt near the interface, or a neighboring layer. All three selection methods can characterize how the melt structure transitions to the crystal structure. The first and second selection methods express the same meaning, namely, the structural difference between the in-plane structure at the interface and a single layer of the crystal or melt. These two methods focus more on characterizing the difference between crystal planes with different orientations and the melt structure. The third method uses a neighboring layer as the reference layer. Before selecting the neighboring layer, each layer at the interface is numbered, starting from a layer in the crystal near the interface and numbered 1, until no obvious atomic density fluctuation is visible in the melt. When selecting a neighboring layer as the reference layer, the number of layers in g(i) is higher than that in g... refer One floor larger.

[0064] The above method was verified in the sapphire and yttrium aluminum garnet system, and the method is feasible. Figure 3 This describes the number density distribution of aluminum and oxygen atoms along the C-axis in the sapphire system. This embodiment uses a nearest-neighbor layer as a reference layer and quantitatively calculates the difference in the radial distribution function within the interface layer, such as... Figure 4 As shown, the interface along the C-axis of the sapphire crystal is a structurally abrupt interface; within one layer, the radial distribution function deviation abruptly changes from near zero to its maximum value. For example... Figure 5 As shown, the dashed line indicates the starting point of crystal growth. The left side represents the seed crystal, and the right side represents the newly grown crystal and melt (simulated growth results for sapphire in three systems: c-axis, a-axis, and m-axis; the c-axis cannot grow epitaxially along the seed crystal lattice period, while the other two directions can). Subsequent growth simulations also proved that these two systems cannot grow epitaxially along the seed crystal lattice. By selecting one layer of the crystal as a reference, calculations show that the interface structure differs in different orientations.

[0065] Compared to previous qualitative characterization methods, the interface structure characterization method provided in Embodiment 1 of this application, based on the calculation results of the radial distribution function within the interface layer, develops a characterization parameter for interface structure changes. This parameter can quantitatively characterize the characteristics of interface structure changes, avoiding the limitation of only being able to qualitatively characterize interface structures. It can be used to quantitatively characterize interface structures, representing the magnitude of differences in interface structure caused by the lattice periodic field when different crystal orientations come into contact with the melt, the amount of structural adjustment required from melt to crystalline melt, and the process of change from melt to crystal structure (abrupt or gradual). Abrupt systems are difficult to grow epitaxially according to the seed crystal lattice period, while gradual systems can grow epitaxially according to the seed crystal lattice period. An abrupt system refers to a deviation value that changes from near the minimum value of zero within one layer to the maximum value across the entire interface.

[0066] Example 2

[0067] Please see Figure 6 This is a schematic diagram of the interface structure characterization system provided in Embodiment 2, including a system construction unit 110, an interface atomic density distribution unit 120, and an interface layering unit 130. The specific implementation methods of each step are described in detail below.

[0068] System building unit 110 is used to build a solid-liquid equilibrium system.

[0069] In this embodiment, a solid-liquid equilibrium system in the 0001 direction of yttrium aluminum garnet is used as an example. The construction of the solid-liquid equilibrium system specifically includes: first, establishing a unit cell with a lattice constant of 10 × 10 × 10, and performing a temperature simulation under an isothermal and isobaric ensemble. During the simulation, the changes in the system's energy or volume over time are observed. At a certain moment, the system's energy or volume jumps, and the temperature at this moment is recorded as T1 = 2700 K. The estimated melting point of the system is approximately equal to T1 - 0.1 * T1 = 2430 K, which is used as the basis for calculating the lattice constant and volume. Then, five temperatures are taken at 100 K intervals below the estimated melting point and five temperatures are taken at 100 K intervals above the estimated melting point. At each temperature, the equilibrium lattice constant is calculated using an isothermal and isobaric ensemble. The relationship between the lattice constant and temperature is fitted using a third- or fourth-order polynomial. Finally, a simulated box is constructed 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 section are fixed, and the system is relaxed in an isothermal and isobaric system 1000 K above the melting point. After the released part melts, the atoms in the fixed middle section are released, and the system is iteratively balanced under an isothermal and isenthalpic ensemble, using the relationship between the lattice constant and temperature. The temperature at which the system reaches equilibrium is the melting point.

[0070] The interface atomic number density 120 calculation is used to obtain the interface atomic number density distribution of the solid-liquid equilibrium system.

[0071] In this embodiment, the step of obtaining the interfacial atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps: Based on the equilibrium system, under an isothermal and isobaric ensemble, the equilibrium length in the vertical interface direction is calculated by fitting the side length of a simulated box in that direction; by adjusting the side length of the simulated box, the equilibrium system is converted into an isothermal and isovolute ensemble; and using the data from the isothermal and isovolute ensemble, the equilibrium length in the vertical interface direction is calculated... Divide the material into multiple thin layers, calculate the atomic number density in each thin layer, and obtain the atomic density distribution at the interface.

[0072] The interface structure deviation is calculated by obtaining the interface layering structure deviation based on the interface atomic density distribution.

[0073] In this embodiment, the step of obtaining interface layering based on the interface atomic number density distribution specifically includes the following steps:

[0074] According to reference layer g refer The deviation of the radial distribution function between layers is calculated using the following formula:

[0075]

[0076] g(i) is the in-plane radial distribution function in the i-th thin layer. refer Let be the radial distribution function within a certain thin layer, which is a neighboring thin layer near the interface. Using this function as a reference value, the deviation is calculated.

[0077] It is understandable that there are multiple ways to select the reference layer, namely, a layer in the crystal near the interface, a layer in the melt near the interface, or a neighboring layer. All three selection methods can characterize how the melt structure transitions to the crystal structure. The first and second selection methods express the same meaning, namely, the structural difference between the in-plane structure at the interface and a single layer of the crystal or melt. These two methods focus more on characterizing the difference between crystal planes with different orientations and the melt structure. The third method uses a neighboring layer as the reference layer. Before selecting the neighboring layer, each layer at the interface is numbered, starting from a layer in the crystal near the interface and numbered 1, until no obvious atomic density fluctuation is visible in the melt. When selecting a neighboring layer as the reference layer, the number of layers in g(i) is higher than that in g... refer One floor larger.

[0078] Please see Figure 7 The diagram shows the structure of the laser crystal yttrium aluminum garnet (YAG) interface structure characterization system provided in Embodiment 2 of the present invention, along with the density and interlayer radial distribution function deviation.

[0079] Compared to previous qualitative characterization methods, the interface structure characterization system provided in Embodiment 2 of this application, based on the calculation results of the radial distribution function within the interface layer, develops characterization parameters for interface structure changes. These parameters can quantitatively characterize the characteristics of interface structure changes, avoiding the limitation of only qualitative characterization. They can be used to quantitatively characterize interface structures, representing the magnitude of differences in interface structure caused by the lattice periodic field when different crystal orientations come into contact with the melt, the extent of structural adjustment required from melt to crystalline melt, and the process of change from melt to crystal structure (abrupt or gradual). Abrupt systems are difficult to grow epitaxially according to the seed crystal lattice period, while gradual systems can. An abrupt system refers to a deviation value that changes from near its minimum zero within one layer to its maximum value across the entire interface.

[0080] Example 3

[0081] Please see Figure 8 , Figure 8 This is a schematic diagram of the structure of an electronic device provided in an embodiment of this 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 memories and configured to be executed by the one or more processors.

[0082] The above procedure includes instructions for performing the following steps:

[0083] Constructing a solid-liquid equilibrium system;

[0084] Obtain the interfacial atomic density distribution of the solid-liquid equilibrium system;

[0085] Interface layering is obtained based on the interface atomic density distribution.

[0086] All relevant content in each scenario involved in the above method embodiments can be referenced from the functional description of the corresponding functional module, and will not be repeated here.

[0087] It should be understood that the aforementioned 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.

[0088] In the embodiments of this application, the processor of the above-described device may be a Central Processing Unit (CPU), which 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.

[0089] It should be understood that "at least one" in the embodiments of this application refers to one or more, and "more than one" refers to two or more. "And / or" describes the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A alone, A and B simultaneously, or B alone, where A and B can be singular or plural. The character " / " generally indicates that the preceding and following related objects are in an "or" relationship. "At least one of the following" or similar expressions refer to any combination of these items, including any combination of single 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, and c can be single or multiple.

[0090] Furthermore, unless otherwise stated, the ordinal numbers such as "first" and "second" mentioned in the embodiments of this application are used to distinguish multiple objects and are not used to limit the order, timing, priority, or importance of multiple objects. For example, "first information" and "second information" are only used to distinguish different information and do not indicate differences in the content, priority, sending order, or importance of these two types of information.

[0091] In implementation, each step of the above method can be completed by integrated logic circuits in the processor's hardware or by instructions in software. The steps of the method disclosed in the embodiments of this application can be directly manifested as execution by a hardware processor, or as a combination of hardware and software units within the processor. The software units can reside in random access memory, flash memory, read-only memory, programmable read-only memory, electrically erasable programmable memory, registers, or other mature storage media in the art. This storage medium is located in memory, and the processor executes the instructions in the memory, combining them with its hardware to complete the steps of the above method. To avoid repetition, detailed descriptions are omitted here.

[0092] This application also provides a computer storage medium storing a computer program for electronic data interchange, which causes a computer to perform some or all of the steps of any of the methods described in the above method embodiments.

[0093] This application also provides a computer program product, which includes a non-transitory computer-readable storage medium storing a computer program operable to cause a computer to perform some or all of the steps of any of the methods described in the above method embodiments. This computer program product can be a software installation package.

[0094] It should be noted that, for the sake of simplicity, the foregoing method embodiments are all described as a series of actions. However, those skilled in the art should understand that this application is not limited to the described order of actions, as some steps may be performed in other orders or simultaneously according to this application. Furthermore, those skilled in the art should also understand that the embodiments described in the specification are preferred embodiments, and the actions and modules involved are not necessarily essential to this application.

[0095] In the above embodiments, the descriptions of each embodiment have different focuses. For parts not described in detail in a certain embodiment, please refer to the relevant descriptions in other embodiments.

[0096] In the several embodiments provided in this application, it should be understood that the disclosed apparatus can be implemented in other ways. For example, the apparatus embodiments described above are merely illustrative; for instance, the division of the units described above is only a logical functional division, and in actual implementation, there may be other division methods. For example, multiple units or components may be combined or integrated into another system, or some features may be ignored or not executed. Furthermore, the coupling or direct coupling or communication connection shown or discussed may be through some interfaces; the indirect coupling or communication connection between devices or units may be electrical or other forms.

[0097] The units described above as separate components may or may not be physically separate. 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 can be selected to achieve the purpose of the embodiments of this application, depending on actual needs.

[0098] Furthermore, the functional units in the various embodiments of this application can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated unit can be implemented in hardware or as a software functional unit.

[0099] If the aforementioned integrated units are implemented as software functional units and sold or used as independent products, they can be stored in a computer-readable storage device (CMD). Based on this understanding, the technical solution of this application, in essence, 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. This computer software product is stored in a memory and includes several instructions to cause a computer device (which may be a personal computer, server, or TRP, etc.) to execute all or part of the steps of the methods of the various embodiments of this application. The aforementioned memory includes various media capable of storing program code, such as USB flash drives, read-only memory (ROM), random access memory (RAM), portable hard drives, magnetic disks, or optical disks.

[0100] Those skilled in the art will understand that all or part of the steps in the various methods of the above embodiments can be implemented by a program instructing related hardware. The program can be stored in a computer-readable storage device, which may include a flash drive, ROM, RAM, disk, or optical disk, etc.

[0101] It is understood that the technical features of the above embodiments can be combined arbitrarily. For the sake of brevity, not all possible combinations of the technical features in the above 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.

[0102] The above are merely preferred embodiments of this application, and only specifically describe the technical principles of this application. These descriptions are only for explaining the principles of this application and should not be construed as limiting the scope of protection of this application in any way. Based on this explanation, any modifications, equivalent substitutions, and improvements made within the spirit and principles of this application, as well as other specific embodiments of this application that can be conceived by those skilled in the art without creative effort, should be included within the scope of protection of this application.

Claims

1. An interface structure characterization method, characterized by, Includes the following steps: Constructing a solid-liquid equilibrium system; Obtain the interfacial atomic number density distribution of the solid-liquid equilibrium system; The interface layering is obtained based on the interface atomic number density distribution; The step of obtaining interface layering based on the interface atomic number density distribution specifically includes the following steps: According to the reference layer , the deviation of the radial distribution function between layers is calculated, and the calculation formula is as follows: ； Let be the in-plane radial distribution function in the i-th thin layer. The radial distribution function within the reference layer, which can be any thin layer near a crystal, melt, or interface. Use this as a reference value to calculate the deviation.

2. The interface structure characterization method as described in claim 1, characterized in that, The steps involved in constructing a solid-liquid equilibrium system include the following: A unit cell with a lattice constant of 10×10×10 was constructed, and a temperature rise simulation was performed under an isothermal and isobaric ensemble. At a certain moment, the energy or volume of the system changes abruptly, and the temperature T1 of the system at this moment is recorded. Five temperatures were taken at 100K intervals below the estimated melting point and five temperatures were taken at 100K intervals above the estimated melting point. At each temperature, the equilibrium lattice constant was calculated using the isothermal and isobaric ensemble. The relationship between lattice constant and temperature is fitted using third- or fourth-order polynomials. Construct a simulated 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 middle part and relax them under an isothermal and isobaric ensemble 1000K above the melting point. After the released part melts, release the atoms in the fixed middle part and iteratively equilibrium the system under an isothermal and isenthalpic ensemble, combining the relationship between the lattice constant and temperature.

3. The interface structure characterization method as described in claim 1, characterized in that, The step of obtaining the interfacial atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps: Based on the equilibrium system, under isothermal and isobaric ensemble conditions, the equilibrium length in the vertical interface direction is calculated by fitting the side length of the simulated box in the vertical interface direction. By adjusting the side length of the simulated box and converting the equilibrium system into an isothermal and isovolumetric ensemble, the data from the isothermal and isovolumetric ensemble are used to divide the vertical interface direction into multiple thin layers at 0.1 Å intervals, and the atomic number density in each thin layer is calculated to obtain the interface atomic number density distribution.

4. The interface structure characterization method as described in claim 1, characterized in that, Based on the reference layer In the step of calculating the deviation of the radial distribution function between layers, the reference layer is the nearest neighbor layer.

5. The interface structure characterization method as described in claim 4, characterized in that, When the reference layer is a nearest-neighbor layer, each layer at the interface is numbered before selecting the nearest-neighbor layer. Numbering begins from a certain layer of the crystal near the interface, starting with 1, until no obvious atomic density fluctuation is observed in the melt. When selecting the nearest-neighbor layer as the reference layer... The number of layers One floor larger.

6. A characterization system for the interface structure characterization method as described in claim 1, characterized in that, include: System building blocks, used to construct solid-liquid equilibrium systems; A thin layer of interfacial atoms is used to obtain the interfacial atomic number density distribution of the solid-liquid equilibrium system. An interface layering unit is used to obtain interface layering based on the interface atomic number density distribution.

7. An electronic device, characterized in that, The method includes 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, the one or more programs including instructions for performing the steps of the method as described in any one of claims 1-5.

8. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores a computer program for electronic data interchange, wherein the computer program causes a computer to perform the steps of the method as described in any one of claims 1-5.

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