WO2025030751A1 - 一种界面结构表征方法、系统、电子设备及存储介质 - Google Patents

一种界面结构表征方法、系统、电子设备及存储介质 Download PDF

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WO2025030751A1
WO2025030751A1 PCT/CN2023/141322 CN2023141322W WO2025030751A1 WO 2025030751 A1 WO2025030751 A1 WO 2025030751A1 CN 2023141322 W CN2023141322 W CN 2023141322W WO 2025030751 A1 WO2025030751 A1 WO 2025030751A1
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interface
layer
interface structure
solid
density distribution
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French (fr)
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刘锋
薛冬峰
陈昆峰
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Shenzhen Institute of Advanced Technology of CAS
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    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N13/00—Investigating surface or boundary effects, e.g. wetting power; Investigating diffusion effects; Analysing materials by determining surface, boundary, or diffusion effects
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/10—Complex mathematical operations
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F30/00—Computer-aided design [CAD]
    • G06F30/20—Design optimisation, verification or simulation
    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
    • G06F2119/08—Thermal analysis or thermal optimisation

Definitions

  • the present application relates to the field of material computing technology, and in particular to an interface structure characterization method, a simulation system, an electronic device, and a computer-readable storage medium.
  • Single crystal materials are the foundation of medical, high-end manufacturing, semiconductors, national defense and other fields, and are of great significance to modern society. Revealing the growth mechanism of crystals and understanding the effects of different external conditions on crystal growth are the key to breaking through the preparation of high-quality large-size single crystals, and have always attracted the attention of academia and industry. Analyzing the solid-liquid interface structure through molecular simulation technology is an important means to reveal the crystal growth mechanism.
  • This method is mainly used to characterize the layered atomic structure at the solid-liquid interface in the direction perpendicular to the interface.
  • the density distribution generally presents a periodic fluctuation in the crystal, which is a manifestation of the long-range order of the crystal.
  • the number density presents a smooth straight line, which is a manifestation of structural disorder in the liquid.
  • the fluctuation of the ion number density gradually weakens. This is a manifestation of the transition from the order of the crystal to the disorder of the liquid.
  • the specific transition form is related to the specific system.
  • the liquid near the crystal generally presents a layered ordered structure.
  • Intra-layer atoms refer to the atoms in each layer in Figure 1 in the direction parallel to the interface.
  • the structural characteristics in the direction parallel to the interface are characterized.
  • the radial distribution function In crystals, due to the existence of long-range order, the radial distribution function generally presents 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.
  • the two-dimensional density and the X-RD simulation is also a commonly used method.
  • the two-dimensional density is similar to the interface number density.
  • the two-dimensional atomic density within a plane is calculated over a period of time to obtain the distribution pattern of the atoms within the plane.
  • the two-dimensional density is Fourier transformed to obtain the X-RD simulation results, which can be directly compared with the experiment.
  • One of the purposes of this application is to provide a method for characterizing an interface structure, comprising the following steps:
  • the interface stratification is obtained according to the interface atomic density distribution.
  • the step of constructing a solid-liquid equilibrium system specifically includes the following steps:
  • 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.
  • the system is iteratively balanced based on the relationship between the lattice constant and temperature.
  • the step of obtaining the interfacial atomic number density distribution of the solid-liquid equilibrium system specifically includes the following steps:
  • the system is balanced under an isothermal and isobaric ensemble, and the length of the simulation box in the direction of the interface is fitted to obtain the equilibrium length of the system in the direction perpendicular to the interface.
  • the equilibrium system is converted into an isothermal and isovolumetric ensemble, and the data of the isothermal and isovolumetric ensemble are used to obtain the equilibrium length of the system in the direction perpendicular to the interface.
  • the step of obtaining the interface stratification according to the interface atomic density distribution specifically includes the following steps:
  • the deviation of the radial distribution function between layers is calculated using the following formula:
  • g(i) is the in-plane radial distribution function in the i-th thin layer
  • g refer is the radial distribution function in a thin layer
  • the thin layer can be any thin layer in a crystal, a melt, or near an interface.
  • the function is used as a reference value to calculate the deviation.
  • the reference layer in the step of calculating the deviation Deviation of the radial distribution function between layers based on the reference layer g refer , the reference layer includes a layer in the crystal near the interface, a layer in the melt near the interface, or a neighboring layer.
  • the interface layers are first numbered before the neighboring layer is selected, starting with a layer of the crystal near the interface and numbered 1 until no obvious atomic density fluctuation is seen in the melt.
  • the layer number of g(i) is one layer larger than g refer .
  • the second object of the present application is to provide a characterization system for the interface structure characterization method, comprising:
  • An interface atomic density distribution unit used to obtain the interface atomic density distribution of the solid-liquid equilibrium system
  • An interface stratification unit is used to obtain interface stratification according to the interface atomic density distribution.
  • the third object of the present 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, and the one or more programs include instructions for executing the steps in any one of the methods described.
  • 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.
  • the interface structure characterization method, system, electronic device and computer-readable storage medium construct a solid-liquid equilibrium system, obtain the interface atomic number density distribution of the solid-liquid equilibrium system, and obtain the interface stratification according to the interface atomic density distribution.
  • the present application develops a characterization parameter of the interface structure change based on the calculation result of the radial distribution function in the interface layer.
  • the parameter can quantitatively characterize the changing characteristics of the interface structure, avoiding the situation where the interface structure can only be qualitatively characterized.
  • interface structure characterization can be applied 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.
  • FIG1 is a flow chart of the steps of the interface structure characterization method provided in Example 1 of the present invention.
  • FIG. 2 is a schematic diagram showing the principle of the interface structure characterization method provided in Example 1 of the present invention.
  • FIG. 3 shows the number density distribution of aluminum atoms and oxygen atoms along the C-axis direction in the sapphire system provided in Example 1 of the present invention.
  • FIG. 4 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.
  • FIG. 5 shows the simulated growth results of the c-axis, a-axis and m-axis systems of sapphire provided in Example 1 of the present invention.
  • FIG6 is a schematic diagram of the structure of the interface structure characterization system provided in Example 2 of the present invention.
  • Example 7 is a schematic diagram showing the structure characterization of the interface structure of the laser crystal yttrium aluminum garnet (YAG) provided in Example 2 of the present invention, as well as the density and interlayer radial distribution function deviation.
  • YAG laser crystal yttrium aluminum garnet
  • FIG8 is a schematic diagram of the structure of an electronic device provided in Embodiment 3 of the present invention.
  • first and second are used only for descriptive purposes and should not be understood as indicating or implying
  • first or second may indicate relative importance or implicitly indicate the number of technical features indicated.
  • a feature defined as “first” or “second” may explicitly or implicitly include one or more of the features.
  • plural means two or more, unless otherwise explicitly and specifically defined.
  • FIG. 1 and FIG. 2 are respectively a step flow chart and a principle schematic diagram of the interface structure characterization method provided in this embodiment, including the following steps S110 to S130 , and the specific implementation method of each step is described in detail below.
  • Step S110 constructing a solid-liquid equilibrium system.
  • constructing a solid-liquid equilibrium system specifically includes:
  • Step S120 obtaining the interface atomic density distribution of the solid-liquid equilibrium system.
  • 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 into multiple thin layers, calculate the atomic number density in each thin layer, and calculate the interface atomic density distribution.
  • Step S130 obtaining interface stratification according to the interface atomic density distribution.
  • the step of obtaining the interface stratification according to the interface atomic density distribution specifically includes the following steps:
  • the deviation of the radial distribution function between layers is calculated using the following formula:
  • g(i) is the in-plane radial distribution function in the i-th thin layer
  • g refer is the radial distribution function in a certain thin layer, which is the neighboring thin layer near the interface. This function is used as a reference value to calculate the deviation.
  • 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 the crystal or melt. These two selection methods focus more on characterizing the difference between crystal planes of different orientations and the melt structure.
  • the third is to use the neighboring layer as the reference layer. Before selecting the neighboring layer, the layers of the interface are first numbered, starting with a layer of the crystal near the interface and numbered 1, until no obvious atomic density fluctuations are seen in the melt. When selecting the neighboring layer as the reference layer, the number of layers of g(i) is one layer larger than g refer .
  • Figure 3 shows the number density distribution of aluminum atoms and oxygen atoms along the C-axis direction in the sapphire system.
  • the neighboring layer is used as the reference layer, and the difference in the radial distribution function in the interface layer is quantitatively calculated.
  • the interface in the C-axis direction of sapphire belongs to the structural mutation interface. Within the range of one layer, the radial distribution function deviation value suddenly changes from near zero to the maximum value.
  • 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 c, a and m-axis systems of sapphire simulated growth results, where the c-axis cannot grow epitaxially according to the seed crystal lattice period, but 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.
  • the interface structure characterization method developeds a characterization parameter of interface structure change 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 are in 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).
  • 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.
  • Fig. 6 is a schematic diagram of the structure of the interface structure characterization system provided in this embodiment 2, including a system construction unit 110, an interface atom density distribution unit 120 and an interface stratification unit 130. The specific implementation of each step is described in detail below.
  • the system construction unit 110 is used to construct a solid-liquid equilibrium system.
  • the solid-liquid equilibrium system of yttrium aluminum garnet 0001 direction is constructed as an example.
  • the equilibrium lattice constant is calculated using the isothermal and isobaric ensemble. Use a third-order or fourth-order polynomial to fit the relationship between the lattice constant and temperature. Finally, establish 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 middle part, and relax in an isothermal and isobaric system above the melting point of 1000K.
  • the interface atomic number density 120 is calculated to obtain the interface atomic number density distribution of the solid-liquid equilibrium system.
  • the step of obtaining the interfacial atomic number 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, 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.
  • the interface structure deviation is calculated by obtaining the interface layered structure deviation according to the interface atomic density distribution.
  • the step of obtaining the interface stratification according to the interface atomic number density distribution specifically includes the following steps:
  • the deviation of the radial distribution function between layers is calculated using the following formula:
  • g(i) is the in-plane radial distribution function in the i-th thin layer
  • g refer is the radial distribution function in a certain thin layer, which is the neighboring thin layer near the interface. This function is used as a reference value to calculate the deviation.
  • 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 the crystal or melt. These two selection methods focus more on characterizing the difference between crystal planes of different orientations and the melt structure.
  • the third is to use the neighboring layer as the reference layer. Before selecting the neighboring layer, the layers of the interface are first numbered, starting with a layer of the crystal near the interface and numbered 1, until no obvious atomic density fluctuations are seen in the melt. When selecting the neighboring layer as the reference layer, the number of layers of g(i) is one layer larger than g refer .
  • FIG. 7 shows the interface structure of the laser crystal yttrium aluminum garnet (YAG) provided in Example 2 of the present invention. Schematic diagram of the structure and density of the characterization system and the radial distribution function deviation between layers.
  • YAG laser crystal yttrium aluminum garnet
  • 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 are in 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).
  • 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.
  • the interface stratification is obtained according to the interface atomic density distribution.
  • the above-mentioned memory may include a read-only memory and a random access memory, and provide instructions and data to the processor.
  • a portion of the memory may also include a non-volatile random access memory.
  • the memory may also store information about the device type.
  • 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 (DSP), application-specific integrated circuits (ASIC), field programmable gate arrays (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc.
  • the general-purpose processor may be a microprocessor or the processor may also be any conventional processor, etc.
  • 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.
  • a and/or B can mean: A exists alone, A and B exist at the same time, and B exists alone, where A and B can be singular or plural.
  • the character “/” generally indicates that the previous and next associated objects are in an “or” relationship.
  • At least one of the following” or similar expressions refers to any combination of these items, including any combination of single or plural items.
  • a, b, or c At least one item (item) can be represented by: a, b, c, ab, ac, bc or abc, where a, b, c can be single or multiple.
  • ordinal numbers such as “first” and “second” mentioned in the embodiments of the present application are used to distinguish multiple objects, and are not used to limit the order, timing, priority or importance of multiple objects.
  • first information and the second information are only used to distinguish different information, and do not indicate the difference in content, priority, sending order or importance of the two types of information.
  • each step of the above method can be completed by an integrated logic circuit of hardware in a processor or an instruction in the form of software.
  • the steps of the method disclosed in conjunction with the embodiment of the present application can be directly embodied as a hardware processor for execution, or a combination of hardware and software units in a processor for execution.
  • 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 completes the steps of the above method in conjunction with its hardware. To avoid repetition, it is not described in detail here.
  • 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 recorded in the above method embodiments.
  • the present application also provides a computer program product, which includes a non-transitory computer-readable storage medium storing a computer program, and the computer program is operable to cause a computer to execute some or all of the steps of any method described in the above method embodiment.
  • the computer program product may be a software installation package.
  • the disclosed devices can be implemented in other ways.
  • the device embodiments described above are only schematic, such as the division of the above-mentioned units, which is only a logical function division. There may be other division methods in actual implementation, 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.
  • 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 It can also be distributed to multiple network units. Some or all of the units can be selected according to actual needs to achieve the purpose of the embodiment of the present application.
  • each functional unit in each embodiment of the present application may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit.
  • the above-mentioned integrated unit may be implemented in the form of hardware or in the form of software functional units.
  • the 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.
  • the computer software product is stored in a memory, including several instructions for 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: U disk, read-only memory (ROM, Read-Only Memory), random access memory (RAM, Random Access Memory), mobile hard disk, magnetic disk or optical disk and other media that can store program codes.

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Abstract

一种界面结构表征方法，通过构建固-液平衡体系，获取该固-液平衡体系的界面原子数密度分布，根据该界面原子数密度分布获取界面分层，相较于之前的定性表征方法，基于界面层内径向分布函数的计算结果，开发了界面结构变化的表征参数，该参数可以定量的表征界面结构的变化特征，避免了只能定性表征界面结构的局面，可以用于定量表征界面结构，可表征不同晶体取向与熔体接触时由于晶格周期场导致的界面结构的差异大小、从熔体到晶体熔体需要做多大的结构调整、从熔体到晶体结构的变化过程(突变或渐变)。

Description

一种界面结构表征方法、系统、电子设备及存储介质 技术领域
本申请涉及材料计算技术领域，特别涉及一种界面结构表征方法、仿真系统、电子设备及计算机可读存储介质。
背景技术
单晶材料是医疗、高端制造、半导体、国防等领域的基础，对现代社会具有重大意义。揭示晶体的生长机制，理解不同外界条件对晶体生长的作用规律，是突破高质量大尺寸单晶制备的关键，一直受到学术界以及产业界的关注。通过分子模拟技术，分析固-液界面结构是一种揭示晶体生长机制的重要手段。
在界面结构表征方面目前常见的如下：
1.垂直界面方向上的密度分布
该方法主要是表征固-液界面处，在垂直界面方向上的层状原子结构。如图1所示，在晶体中一般呈现出周期起伏的密度分布，这是晶体长程有序性的表现。在液体部分，数密度呈现出一条平稳的直线，这是液体中结构无序的体现。在界面处，从晶体到熔体，离子数密度的波动逐渐减弱。这是从晶体的有序过渡到液体无序的体现。具体的过渡形式与具体的体系相关。在多元体系中除了界面处的结构序外，还可能存在化学序。结构序和化学序的竞争可能导致界面复杂的结构。
2.层内原子径向分布函数
在固-液界面中，晶体附近的液体一般都会呈现出层状的有序结构。层内原子指的是平行界面方向上，图1中每一层内原子。通过计算这些层内原子之间的径向分布函数，表征平行界面方向上的结构特征。在晶体中，由于长程有序的存在，径向分布函数一般呈现出某种周期的振荡。在液体中，由于没有长程序，径向分布函数只存在零附近的几个峰。而在界面处，径向分布函数则处于二者的过渡状态，长程的波动逐渐减弱，短程的波动被保留。径向分布可作为界面结构定性表征的一种方式。
3.层内原子二维密度与X-RD模拟
为了更直观的表征层内原子的二维结构，二维密度以及基于二维密度的 X-RD模拟也是常用的一种方法。二维密度与界面数密度类似，在一段时间内计算面内二维原子密度，获得面内原子的分布图样。在此基础上，对二维密度进行傅里叶变换即可获得X-RD模拟结果，这能与实验直接对比。
以上这些方法都只是定性的表征方法，能定性的理解界面的结构变化特征，不能定量化界面结构的变化特征，以至于现有研究大多是定性研究，无法更进一步揭示界面结构与晶体生长机制之间的关系。
发明内容
鉴于此，有必要针对现有存在的无法定量表征的技术缺陷提供一种可以定量的表征界面结构的变化特征的界面结构表征方法、仿真系统、电子设备及计算机可读存储介质。
为解决上述问题，本申请采用下述技术方案：
本申请目的之一，提供了一种界面结构表征方法，包括下述步骤：
构建固-液平衡体系；
获取所述固-液平衡体系的界面原子数密度分布；
根据所述界面原子密度分布获取界面分层。
在其中一些实施例中，在构建固-液平衡体系的步骤中，具体包括下述步骤：
建立10×10×10倍晶格常数的晶胞，在等温等压系综下，进行升温模拟；
在某个时刻体系能量或体积发生跳变，记录体系此时的温度T1；
在预估熔点以下按照100K的间隔取5个温度，在预估熔点以上按照100K的间隔取5个温度，在每个温度下，利用等温等压系综计算平衡晶格常数；
用三阶或四阶多项式拟合晶格常数与温度的关系；
建立一个在Z方向上边长是X或Y方向上边长的三倍的模拟盒子，固定中间部分的原子，在高于熔点1000K的等温等压体系下弛豫，待放开部分融化后，放开中间固定部分的原子，在等温等焓系综下，结合晶格常数与温度的关系，迭代平衡体系。
在其中一些实施例中，在获取所述固-液平衡体系的界面原子数密度分布的步骤中，具体包括下述步骤：
根据所述平衡体系，在等温等压系综下平衡体系，通过拟合处置界面方向上模拟盒子的长度，获得垂直界面方向上的体系的平衡长度，通过调整模拟盒子边长，将所述平衡体系转为等温等体积系综，利用所述等温等体积系综的数据，在垂直界面方向上以划分多个薄层，计算每个薄层中的原子数密度， 获得界面原子密度分布。
在其中一些实施例中，在根据所述界面原子密度分布获取界面分层的步骤中，具体包括下述步骤：
根据参考层grefer，计算层间的径向分布函数的偏差Deviation，计算公式如下：
g(i)为第i个薄层中的面内径向分布函数，grefer为某个薄层内的径向分布函数，该薄层可以是晶体、熔体、界面附近的任何薄层，以该函数作为参考值，计算偏差。在其中一些实施例中，在根据参考层grefer，计算层间的径向分布函数的偏差Deviation的步骤中，所述参考层包括界面附近晶体中的某一层、界面附近熔体中的一层或近邻层。
在其中一些实施例中，当所述参考层为近邻层时，在选取近邻层之前首先对界面各层编号，从界面附近晶体的某层开始编号为1，直到熔体中看不到明显的原子密度波动，在选择所述近邻层作为参考层时，g(i)的层数比grefer大一层。
本申请目的之二，提供了一种所述的界面结构表征方法的表征系统，包括：
体系构建单元，用于构建固-液平衡体系；
界面原子密度分布单元，用于获取所述固-液平衡体系的界面原子密度分布；
界面分层单元，用于根据所述界面原子密度分布获取界面分层。
本申请目的之三，提供了一种电子设备，包括处理器、存储器和通信接口，所述存储器存储有一个或多个程序，并且所述一个或多个程序由所述处理器执行，所述一个或多个程序包括用于执行如任一项所述的方法中的步骤的指令。
本申请目的之四，提供一种计算机可读存储介质，所述计算机可读存储介质存储用于电子数据交换的计算机程序，其中，所述计算机程序使得计算机执行所述的方法的步骤。
本申请采用上述技术方案，其有益效果如下：
本申请提供的界面结构表征方法、系统、电子设备及计算机可读存储介质，通过构建固-液平衡体系，获取所述固-液平衡体系的界面原子数密度分布，根据所述界面原子密度分布获取界面分层，相较于之前的定性表征方法，本申请基于界面层内径向分布函数的计算结果，开发了界面结构变化的表征参数，该参数可以定量的表征界面结构的变化特征，避免了只能定性表征界面结构的局面，可以用于定量表征界面结构，可表征不同晶体取向与熔体接触时由于晶格周期场导致的界面结构的差异大小、从熔体到晶体熔体需要做多大的结构调整、从熔体到晶体结构的变化过程(突变或渐变)，可广泛用于晶体生长过程中界 面结构表征，可适用金属单质、多元金属、金属氧化物、非金属单质、非金属化合物等材料体系的固-液界面结构表征。
附图说明
为了更清楚地说明本申请实施例的技术方案，下面将对本申请实施例或现有技术描述中所需要使用的附图作简单地介绍，显而易见地，下面所描述的附图仅仅是本申请的一些实施例，对于本领域普通技术人员来讲，在不付出创造性劳动的前提下，还可以根据这些附图获得其他的附图。
图1为本发明实施例1提供的界面结构表征方法的步骤流程图。
图2为本发明实施例1提供的界面结构表征方法的原理示意图。
图3为本发明实施例1提供的蓝宝石体系中，沿C轴方向上的铝原子和氧原子数密度分布。
图4为本发明实施例1提供的氧化铝的c，a和m-axis三个体系中，固-液界面数密度分布以及层间径向分布函数偏差。
图5为本发明实施例1提供的蓝宝石的c，a和m-axis三个体系模拟生长结果。
图6为本发明实施例2提供的界面结构表征系统的结构示意图。
图7为本发明实施例2提供的激光晶体钇铝石榴石YAG界面结构表征结构示意图与密度以及层间径向分布函数偏差。
图8为本发明实施例3提供的电子设备的结构示意图。
具体实施方式
下面详细描述本申请的实施例，所述实施例的示例在附图中示出，其中自始至终相同或类似的标号表示相同或类似的元件或具有相同或类似功能的元件。下面通过参考附图描述的实施例是示例性的，旨在用于解释本申请，而不能理解为对本申请的限制。
在本申请的描述中，需要理解的是，术语“上”、“下”、“水平”、“内”、“外”等指示的方位或位置关系为基于附图所示的方位或位置关系，仅是为了便于描述本申请和简化描述，而不是指示或暗示所指的装置或元件必须具有特定的方位、以特定的方位构造和操作，因此不能理解为对本申请的限制。
此外，术语“第一”、“第二”仅用于描述目的，而不能理解为指示或暗 示相对重要性或者隐含指明所指示的技术特征的数量。由此，限定有“第一”、“第二”的特征可以明示或者隐含地包括一个或者更多个该特征。在本申请的描述中，“多个”的含义是两个或两个以上，除非另有明确具体的限定。
为了使本申请的目的、技术方案及优点更加清楚明白，以下结合附图及实施例，对本申请进行进一步详细说明。
实施例1
请参阅图1及图2，分别为本实施例提供的界面结构表征方法的步骤流程图及原理示意图，包括下述步骤S110至步骤S130，以下详细说明各个步骤的具体实现方式。
步骤S110：构建固-液平衡体系。
在本实施例中，构建固-液平衡体系具体包括：
先建立一个10×10×10倍晶格常数的晶胞，在等温等压系综下，进行升温模拟。在模拟过程中，观察体系能量或者体积随时间的变化。在某个时刻体系能量或体积发生跳变，记录体系此时的温度T1＝3200。体系的预估熔点约等于T1-0.1*T1＝2680K，该值作为计算晶格常数与体积的依据。然后，在预估熔点以下按照100K的间隔取5个温度，在预估熔点以上按照100K的间隔取5个温度，在每个温度下，利用等温等压系综计算平衡晶格常数。用三阶或四阶多项式拟合晶格常数与温度的关系。最后，建立一个在Z方向上边长是X或Y方向上边长的三倍的模拟盒子，固定中间部分的原子，在高于熔点1000K的等温等压体系下弛豫。待放开部分融化后，放开中间固定部分的原子，在等温等焓系综下，结合晶格常数与温度的关系，迭代平衡体系。平衡后体系所处的温度就为熔点。
步骤S120：获取所述固-液平衡体系的界面原子密度分布。
在本实施例中，在获取所述固-液平衡体系的界面原子密度分布的步骤中，具体包括下述步骤：根据所述平衡体系，在等温等压系综下平衡体系，通过拟合处置界面方向上模拟盒子的长度，获得垂直界面方向上的平衡长度，通过调整模拟盒子边长，将所述平衡体系转为等温等体积系综，利用所述等温等体积系综的数据，在垂直界面方向上以划分多个薄层，计算每个薄层中的原子数密度，计算界面原子密度分布。
步骤S130：根据所述界面原子密度分布获取界面分层。
在本实施例中，在根据所述界面原子密度分布获取界面分层的步骤中，具体包括下述步骤：
根据参考层grefer，计算层间的径向分布函数的偏差Deviation，计算公式如下：
g(i)为第i个薄层中的面内径向分布函数，grefer为某个薄层内的径向分布函数，该薄层为界面附近的近邻薄层，以该函数作为参考值，计算偏差。
可以理解，参考层的选取有多种，分别是界面附近晶体中的某一层、界面附近熔体中的一层、近邻层。这三种选取方式都能表征熔体结构是如何过渡到晶体结构的。第一和第二种选取的方式表达的含义相同，即界面中面内结构与晶体或熔体一层的结构差异，这两种选取方式更侧重于表征不同取向的晶面与熔体结构之间的差异。第三种是以近邻层作为参考层。在选取近邻层之前首先对界面各层编号，从界面附近晶体的某层开始编号为1，直到熔体中看不到明显的原子密度波动。在选择近邻层作为参考层时，g(i)的层数比grefer大一层。
采用上述方法在蓝宝石和钇铝石榴石体系中做了验证，该方法是可行，图3为在蓝宝石体系中，沿C轴方向上的铝原子和氧原子数密度分布。本实施例以近邻层参考层，通过定量计算界面层内径向分布函数函数的差异，如图4所示，蓝宝石C轴方向的界面属于结构突变界面，在一层的范围内，径向分布函数偏差值从零附近突变到最大值。如图5所示，虚线为晶体开始生长的位置，左侧为籽晶，右侧为新长晶体和熔体(蓝宝石的c，a和m-axis三个体系模拟生长结果，其中c-axis不能按照籽晶晶格周期外延生长，其他两个方向可以)。后续的生长模拟也证明这两个体系不能按照籽晶晶格外延生长。通过选取晶体中的一层作为参考，计算表明，不同取向中，界面结构差异不同。
相较于之前的定性表征方法，本申请实施例1提供的界面结构表征方法，基于界面层内径向分布函数的计算结果，开发了界面结构变化的表征参数，该参数可以定量的表征界面结构的变化特征，避免了只能定性表征界面结构的局面，可以用于定量表征界面结构，可表征不同晶体取向与熔体接触时由于晶格周期场导致的界面结构的差异大小、从熔体到晶体熔体需要做多大的结构调整、从熔体到晶体结构的变化过程(突变或渐变)。突变体系难以按照籽晶晶格周期外延生长，而渐变体系可以按照籽晶晶格周期外延生长。突变体系指的是deviation的值从最小值零附近，在一层的范围内变为整个界面范围中的最大值。
实施例2
请参阅图6，为本实施例2提供的界面结构表征系统的结构示意图，包括体系构建单元110、界面原子密度分布单元120及界面分层单元130。以下详细说明各个步骤的具体实现方式。
体系构建单元110用于构建固-液平衡体系。
在本实施例中，以构建钇铝石榴石0001方向的固-液平衡体系为例。构建固-液平衡体系具体包括：先建立一个10×10×10倍晶格常数的晶胞，在等温 等压系综下，进行升温模拟。在模拟过程中，观察体系能量或者体积随时间的变化。在某个时刻体系能量或体积发生跳变，记录体系此时的温度T1＝2700K。体系的预估熔点约等于T1-0.1*T1＝2430K，该值作为计算晶格常数与体积的依据。然后，在预估熔点以下按照100K的间隔取5个温度，在预估熔点以上按照100K的间隔取5个温度，在每个温度下，利用等温等压系综计算平衡晶格常数。用三阶或四阶多项式拟合晶格常数与温度的关系。最后，建立一个在Z方向上边长是X或Y方向上边长的三倍的模拟盒子，固定中间部分的原子，在高于熔点1000K的等温等压体系下弛豫。待放开部分融化后，放开中间固定部分的原子，在等温等焓系综下，结合晶格常数与温度的关系，迭代平衡体系。平衡后体系所处的温度就为熔点。
界面原子数密度120计算用于获取所述固-液平衡体系的界面原子数密度分布。
在本实施例中，在获取所述固-液平衡体系的界面原子数密度分布的步骤中，具体包括下述步骤：根据所述平衡体系，在等温等压系综下平衡体系，通过拟合垂直界面方向上的模拟盒子边长，计算垂直界面方向上的平衡长度，通过调整模拟盒子边长，将所述平衡体系转为等温等体积系综，利用所述等温等体积系综的数据，在垂直界面方向上以划分多个薄层，计算每个薄层中的原子数密度，获得界面原子密度分布。
界面结构偏差的计算，根据所述界面原子密度分布获取界面分层计算结构偏差。
在本实施例中，在根据所述界面原子数密度分布获取界面分层的步骤中，具体包括下述步骤：
根据参考层grefer，计算层间的径向分布函数的偏差Deviation，计算公式如下：
g(i)为第i个薄层中的面内径向分布函数，grefer为某个薄层内的径向分布函数，该薄层为界面附近的近邻薄层，以该函数作为参考值，计算偏差。
可以理解，参考层的选取有多种，分别是界面附近晶体中的某一层、界面附近熔体中的一层、近邻层。这三种选取方式都能表征熔体结构是如何过渡到晶体结构的。第一和第二种选取的方式表达的含义相同，即界面中面内结构与晶体或熔体一层的结构差异，这两种选取方式更侧重于表征不同取向的晶面与熔体结构之间的差异。第三种是以近邻层作为参考层。在选取近邻层之前首先对界面各层编号，从界面附近晶体的某层开始编号为1，直到熔体中看不到明显的原子密度波动。在选择近邻层作为参考层时，g(i)的层数比grefer大一层。
请参阅图7，为本发明实施例2提供的激光晶体钇铝石榴石YAG界面结构 表征系统的结构示意图与密度以及层间径向分布函数偏差。
相较于之前的定性表征方法，本申请实施例2提供的界面结构表征系统，基于界面层内径向分布函数的计算结果，开发了界面结构变化的表征参数，该参数可以定量的表征界面结构的变化特征，避免了只能定性表征界面结构的局面，可以用于定量表征界面结构，可表征不同晶体取向与熔体接触时由于晶格周期场导致的界面结构的差异大小、从熔体到晶体熔体需要做多大的结构调整、从熔体到晶体结构的变化过程(突变或渐变)。突变体系难以按照籽晶晶格周期外延生长，而渐变体系可以按照籽晶晶格周期外延生长。突变体系指的是deviation的值从最小值零附近，在一层的范围内变为整个界面范围中的最大值。
实施例3
请参阅图8，图8是本申请实施例提供的一种电子设备的结构示意图，该医疗设备包括：一个或多个处理器、一个或多个存储器、一个或多个通信接口，以及一个或多个程序；所述一个或多个程序被存储在所述存储器中，并且被配置由所述一个或多个处理器执行。
上述程序包括用于执行以下步骤的指令：
构建固-液平衡体系；
获取所述固-液平衡体系的界面原子密度分布；
根据所述界面原子密度分布获取界面分层。
其中，上述方法实施例涉及的各场景的所有相关内容均可以援引到对应功能模块的功能描述，在此不再赘述。
应理解，上述存储器可以包括只读存储器和随机存取存储器，并向处理器提供指令和数据。存储器的一部分还可以包括非易失性随机存取存储器。例如，存储器还可以存储设备类型的信息。
在本申请实施例中，上述装置的处理器可以是中央处理单元(Central Processing Unit，CPU)，该处理器还可以是其他通用处理器、数字信号处理器(DSP)、专用集成电路(ASIC)、现场可编程门阵列(FPGA)或者其他可编程逻辑器件、分立门或者晶体管逻辑器件、分立硬件组件等。通用处理器可以是微处理器或者该处理器也可以是任何常规的处理器等。
应理解，本申请实施例中涉及的“至少一个”是指一个或者多个，“多个”是指两个或两个以上。“和/或”，描述关联对象的关联关系，表示可以存在三种关系，例如，A和/或B，可以表示：单独存在A，同时存在A和B，单独存在B的情况，其中A,B可以是单数或者复数。字符“/”一般表示前后关联对象是一种“或”的关系。“以下至少一项(个)”或其类似表达，是指的这些项中的任意组合，包括单项(个)或复数项(个)的任意组合。例如，a,b,或c中 的至少一项(个)，可以表示：a,b,c,a-b,a-c,b-c,或a-b-c，其中a,b,c可以是单个，也可以是多个。
以及，除非有相反的说明，本申请实施例提及“第一”、“第二”等序数词是用于对多个对象进行区分，不用于限定多个对象的顺序、时序、优先级或者重要程度。例如，第一信息和第二信息，只是为了区分不同的信息，而并不是表示这两种信息的内容、优先级、发送顺序或者重要程度等的不同。
在实现过程中，上述方法的各步骤可以通过处理器中的硬件的集成逻辑电路或者软件形式的指令完成。结合本申请实施例所公开的方法的步骤可以直接体现为硬件处理器执行完成，或者用处理器中的硬件及软件单元组合执行完成。软件单元可以位于随机存储器，闪存、只读存储器，可编程只读存储器或者电可擦写可编程存储器、寄存器等本领域成熟的存储介质中。该存储介质位于存储器，处理器执行存储器中的指令，结合其硬件完成上述方法的步骤。为避免重复，这里不再详细描述。
本申请实施例还提供一种计算机存储介质，其中，该计算机存储介质存储用于电子数据交换的计算机程序，该计算机程序使得计算机执行如上述方法实施例中记载的任一方法的部分或全部步骤。
本申请实施例还提供一种计算机程序产品，上述计算机程序产品包括存储了计算机程序的非瞬时性计算机可读存储介质，上述计算机程序可操作来使计算机执行如上述方法实施例中记载的任一方法的部分或全部步骤。该计算机程序产品可以为一个软件安装包。
需要说明的是，对于前述的各方法实施例，为了简单描述，故将其都表述为一系列的动作组合，但是本领域技术人员应该知悉，本申请并不受所描述的动作顺序的限制，因为依据本申请，某些步骤可以采用其他顺序或者同时进行。其次，本领域技术人员也应该知悉，说明书中所描述的实施例均属于优选实施例，所涉及的动作和模块并不一定是本申请所必须的。
在上述实施例中，对各个实施例的描述都各有侧重，某个实施例中没有详述的部分，可以参见其他实施例的相关描述。
在本申请所提供的几个实施例中，应该理解到，所揭露的装置，可通过其它的方式实现。例如，以上所描述的装置实施例仅是示意性的，例如上述单元的划分，仅仅为一种逻辑功能划分，实际实现时可以有另外的划分方式，例如多个单元或组件可以结合或者可以集成到另一个系统，或一些特征可以忽略，或不执行。另一点，所显示或讨论的相互之间的耦合或直接耦合或通信连接可以是通过一些接口，装置或单元的间接耦合或通信连接，可以是电性或其它的形式。
上述作为分离部件说明的单元可以是或者也可以不是物理上分开的，作为单元显示的部件可以是或者也可以不是物理单元，即可以位于一个地方，或者 也可以分布到多个网络单元上。可以根据实际的需要选择其中的部分或者全部单元来实现本申请实施例方案的目的。
另外，在本申请各个实施例中的各功能单元可以集成在一个处理单元中，也可以是各个单元单独物理存在，也可以两个或两个以上单元集成在一个单元中。上述集成的单元既可以采用硬件的形式实现，也可以采用软件功能单元的形式实现。
上述集成的单元如果以软件功能单元的形式实现并作为独立的产品销售或使用时，可以存储在一个计算机可读取存储器中。基于这样的理解，本申请的技术方案本质上或者说对现有技术做出贡献的部分或者该技术方案的全部或部分可以以软件产品的形式体现出来，该计算机软件产品存储在一个存储器中，包括若干指令用以使得一台计算机设备(可为个人计算机、服务器或者TRP等)执行本申请各个实施例方法的全部或部分步骤。而前述的存储器包括：U盘、只读存储器(ROM，Read-Only Memory)、随机存取存储器(RAM，Random Access Memory)、移动硬盘、磁碟或者光盘等各种可以存储程序代码的介质。
本领域普通技术人员可以理解上述实施例的各种方法中的全部或部分步骤是可以通过程序来指令相关的硬件来完成，该程序可以存储于一计算机可读存储器中，存储器可以包括：闪存盘、ROM、RAM、磁盘或光盘等。
可以理解，以上所述实施例的各技术特征可以进行任意的组合，为使描述简洁，未对上述实施例中的各个技术特征所有可能的组合都进行描述，然而，只要这些技术特征的组合不存在矛盾，都应当认为是本说明书记载的范围。
以上仅为本申请的较佳实施例而已，仅具体描述了本申请的技术原理，这些描述只是为了解释本申请的原理，不能以任何方式解释为对本申请保护范围的限制。基于此处解释，凡在本申请的精神和原则之内所作的任何修改、等同替换和改进，及本领域的技术人员不需要付出创造性的劳动即可联想到本申请的其他具体实施方式，均应包含在本申请的保护范围之内。

Claims (9)

  1. 一种界面结构表征方法，其特征在于，包括下述步骤：
    构建固-液平衡体系；
    获取所述固-液平衡体系的界面原子密度分布；
    根据所述界面原子密度分布获取界面分层。
  2. 如权利要求1所述的界面结构表征方法，其特征在于，在构建固-液平衡体系的步骤中，具体包括下述步骤：
    建立10×10×10倍晶格常数的晶胞，在等温等压系综下，进行升温模拟；
    在某个时刻体系能量或体积发生跳变，记录体系此时的温度T1；
    在预估熔点以下按照100K的间隔取5个温度，在预估熔点以上按照100K的间隔取5个温度，在每个温度下，利用等温等压系综计算平衡晶格常数；
    用三阶或四阶多项式拟合晶格常数与温度的关系；
    建立一个在Z方向上边长是X或Y方向上边长的三倍的模拟盒子，固定中间部分的原子，在高于熔点1000K的等温等压体系下弛豫，待放开部分融化后，放开中间固定部分的原子，在等温等焓系综下，结合晶格常数与温度的关系，迭代平衡体系。
  3. 如权利要求1所述的界面结构表征方法，其特征在于，在获取所述固-液平衡体系的界面原子密度分布的步骤中，具体包括下述步骤：
    根据所述平衡体系，在等温等压系综下平衡体系，通过拟合垂直界面方向上的模拟盒子边长，计算垂直界面方向上的平衡长度，通过调整模拟盒子边长，并将所述平衡体系转为等温等体积系综，利用所述等温等体积系综的数据，在垂直界面方向上以划分多个薄层，计算每个薄层中的原子数密度，获得界面原子数密度分布。
  4. 如权利要求1所述的界面结构表征方法，其特征在于，在根据所述界面原子密度分布获取界面分层的步骤中，具体包括下述步骤：
    根据参考层grefer，计算层间的径向分布函数的偏差Deviation，计算公式如下：
    g(i)为第i个薄层中的面内径向分布函数，grefer为某个薄层内的径向分布函数，该薄层可以是晶体、熔体、界面附近的任何薄层，以该函数作为参考值，计算偏差。
  5. 如权利要求4所述的界面结构表征方法，其特征在于，在根据参考层grefer，计算层间的径向分布函数的偏差Deviation的步骤中，所述参考层包括界面附近晶体中的某一层、界面附近熔体中的一层或近邻层。
  6. 如权利要求5所述的界面结构表征方法，其特征在于，当所述参考层为近邻层时，在选取近邻层之前首先对界面各层编号，从界面附近晶体的某层开始编号为1，直到熔体中看不到明显的原子密度波动，在选择所述近邻层作为参考层时，g(i)的层数比grefer大一层。
  7. 一种如权利要求1所述的界面结构表征方法的表征系统，其特征在于，包括：
    体系构建单元，用于构建固-液平衡体系；
    界面原子薄层，用于获取所述固-液平衡体系的界面原子数密度分布；
    界面分层单元，用于根据所述界面原子数密度分布获取界面分层。
  8. 一种电子设备，其特征在于，包括处理器、存储器和通信接口，所述存储器存储有一个或多个程序，并且所述一个或多个程序由所述处理器执行，所述一个或多个程序包括用于执行如权利要求1-6任一项所述的方法中的步骤的指令。
  9. 一种计算机可读存储介质，其特征在于，所述计算机可读存储介质存储用于电子数据交换的计算机程序，其中，所述计算机程序使得计算机执行如权利要求1-6任一项所述的方法的步骤。
PCT/CN2023/141322 2023-08-09 2023-12-23 一种界面结构表征方法、系统、电子设备及存储介质 Pending WO2025030751A1 (zh)

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