A simulation method, application and system for a nanolaminate material preparation process

Abstract

The application belongs to the technical field of amplitude decomposition simulation, and particularly relates to a simulation method, application and system for a preparation process of a nano-layered structure material. The method comprises the following steps: selecting an A-B binary alloy system capable of realizing amplitude decomposition, establishing a discretized layered material, and setting the thickness and component concentration of each layered region; setting the amplitude decomposition temperature and boundary conditions, and calculating the component concentration field at different times; when the component concentration field of the material structure is stable, the layered structure is more than twice the number of the initial layered regions, and the nano-layered material is considered to be successfully prepared. The application can obtain a nano-layered structure material layered in the thickness direction, i.e. a bulk material. The application solves the problems of high experimental cost of traditional preparation of nano-layered structure materials and the difficulty in preparing bulk nano-layered structure materials, and provides a simulation process and a parameter optimization method for preparing bulk nano-layered structure materials.

Description

TECHNICAL FIELD

[0001] The application belongs to the technical field of amplitude decomposition simulation, and particularly relates to a simulation method, application and system for a nanolamellar structure material preparation process. BACKGROUND

[0002] The information disclosed in this BACKGROUND section is only for the purpose of increasing the understanding of the general background of the application and does not necessarily constitute an admission by the patent applicant(s) that this information constitutes prior art.

[0003] The microstructure of a material is an important factor in determining the performance of the material. In recent years, nanolamellar structure materials have attracted attention due to their excellent mechanical and physical properties. The existing findings include that the micro-lamellar nanotwin structure can greatly improve the strength of the material while retaining the plasticity of the material, that the nanolamellar structure alloy can improve the strength without significantly reducing the electrical conductivity of the material, which cannot be achieved by traditional strengthening methods, and that the nanolamellar structure copper-based alloy exhibits unprecedented advantages in high electrical conductivity, yield strength, uniform elongation, thermal stability, shear damage resistance, casting defect tolerance, wear resistance, impact toughness, and even super-high speed tensile properties.

[0004] Currently, the main methods for preparing micro-lamellar structure materials include stacking rolling, chemical vapor deposition, exfoliation method, and hydrothermal method. These methods have some shortcomings and are difficult to prepare bulk materials. Amplitude decomposition refers to a metal processing method in which a solid solution is decomposed into a microstructure with different compositions after appropriate heat treatment. It has the potential to prepare micro-lamellar structures, but a large number of experiments are still needed to obtain micro-lamellar materials using amplitude decomposition, which is costly. SUMMARY

[0005] In view of the deficiencies of the prior art, the application provides a simulation method, application and system for a nanolamellar structure material preparation process, which simulates the amplitude decomposition process of macro-lamellar materials to optimize the parameters for preparing nanolamellar structure materials by amplitude decomposition.

[0006] To achieve the above-mentioned purpose, the technical scheme of the application is as follows:

[0007] In a first aspect, a simulation method for a nanolamellar structure material preparation process is provided, which includes the following steps.

[0008] S1, selecting an A-B binary alloy system capable of achieving amplitude decomposition, establishing a discretized lamellar material, and setting the thickness and composition concentration of each initial lamellar region, wherein the composition concentration of each initial lamellar region is within the non-equilibrium concentration of the amplitude decomposable concentration;

[0009] S2, setting amplitude decomposition temperature and boundary conditions, according to the component concentration, thickness, free energy of A group element in A-B binary alloy phase, free energy of B group element in A-B binary alloy phase and interaction energy of A group element and B group element in A-B binary alloy phase, calculating the component concentration field at different time;

[0010] S3, when the material structure is stable, the component concentration field is a layered structure, and the number of layers of the layered structure is more than twice the number of layers of the initial layered region in S1, and there are at least two layered structure component concentrations at different equilibrium concentrations, it is considered that the nanolayered material is successfully prepared.

[0011] Optionally, in S1, the alloy system includes one of iron-chromium alloy, titanium-niobium alloy, manganese-copper alloy and aluminum-based alloy.

[0012] Optionally, the structure layer of the layered material includes a first layer, a first transition layer, a second layer, a second transition layer and a third layer from top to bottom in the thickness direction.

[0013] Optionally, the concentration of A group element in the first layer is the highest, the concentration of A group element in the third layer is the lowest, and the concentration of A group element in the second layer is between the first layer and the third layer.

[0014] Optionally, in the structure layer, the concentration of A group element in the first layer, the second layer and the third layer is constant in the thickness direction, the concentration of A group element in the first transition layer is uniformly changed between the first layer and the second layer in the thickness direction, and the concentration of A group element in the second transition layer is uniformly changed between the second layer and the third layer.

[0015] Optionally, the judgment basis for the component concentration being in the adjustable amplitude decomposition concentration interval is that the chemical free energy density function f ch The second derivative of the component concentration c is less than 0, that is,

[0016] Optionally, the initial thickness of the first layer, the second layer and the third layer material is different due to the material properties, and the commonly used range is that the thickness ratio of the first layer, the first transition layer, the second layer, the second transition layer and the third layer material is 1:(1-1.5):(2-3):(1-1.5):1, wherein the thickness of the first layer is tens to one hundred nanometers.

[0017] Optionally, in S2, the amplitude decomposition temperature is a constant value set;

[0018] Optionally, in S2, the boundary condition is a three-dimensional periodic boundary condition.

[0019] Optionally, in S2, the free energy of A group element in A-B binary alloy phase, the free energy of B group element in A-B binary alloy phase and the interaction energy of A / B group element in binary alloy phase are obtained by querying and calculating the thermodynamic database.

[0020] Optionally, in S2, the composition concentration field at different time is calculated by Cahn-Hilliard equation.

[0021]

[0022] x is the position along the x direction after the spatial uniform discretization of the layered material;

[0023] t is the time of amplitude decomposition;

[0024] c A (x, t) is the mole fraction of component A in the structural layer of the layered material as a function of x and t;

[0025] M = 1 is the mobility;

[0026] F is the total free energy;

[0027] ξ is the Langevin noise term of structural fluctuation, the Langevin noise term ξ is subject to Gaussian distribution with mean value of 0 and variance of 10 -6 .

[0028] The expression of the total free energy F is:

[0029]

[0030] where f ch is the chemical free energy density;

[0031] κ = 0.1 is the gradient energy coefficient;

[0032] dV is the volume of the infinitesimal, dV = dx * dy * dz, dx, dy, and dz respectively represent the infinitesimal length in the x, y, and z directions, and in our current numerical integration, dx, dy, and dz can be considered as the discretization grid size in the x, y, and z directions, i.e., dx = Δx, dy = Δy, and dz = Δz, so dV is equal to the volume of the infinitesimal after discretization, i.e., dV = Δx * Δy * Δz.

[0033] The expression of the chemical free energy density is:

[0034]

[0035] where R is the ideal gas constant;

[0036] T is the thermodynamic temperature;

[0037] β is the A-B binary alloy phase;

[0038] is the free energy of component X in the β phase, X is component A or component B;

[0039] binary interaction energy of component A and component B in the beta phase;

[0040] and derived from a thermodynamic database

[0041] Optionally, in S3, the single layer structure has a thickness of 3-60 nm.

[0042] Optionally, the method further comprises the step of: S4, if the composition concentration field obtained in S3 does not meet the requirements, resetting the composition concentration and thickness of each layer region in S1 and / or the spinodal decomposition temperature in S2, and performing simulation.

[0043] In the second aspect, the simulation method of the nanolayer structure material preparation process is applied to preparation of the nanolayer structure material.

[0044] After the layer structure is evaluated to meet the size requirements of the nanolayer structure in S3, the material with the composition concentration and thickness as set in S1 is used, and the spinodal decomposition temperature as set in S2 is used for heat treatment, until the composition concentration stable layer structure in S3 is formed.

[0045] In the third aspect, a simulation system of a nanolayer structure material preparation process comprises:

[0046] A setting module is configured to select component A and component B, establish a discretized layer material, and set the composition concentration and thickness of each layer region.

[0047] A calculation module is configured to set a spinodal decomposition temperature, and calculate a composition concentration field at different times according to the composition concentration, thickness, free energy of component A in the A-B binary alloy phase, free energy of component B in the A-B binary alloy phase, and interaction energy of A / B components in the A-B binary alloy phase.

[0048] A judgment module is configured to judge whether the composition concentration field is a layer structure according to the composition concentration field when the material structure is stable, and evaluate whether the layer structure meets the size requirements of the nanolayer structure.

[0049] The present application has the following advantages:

[0050] The present application can be applied to any material that can be subjected to spinodal decomposition. According to the given principle, a suitable initial structure is designed, and after spinodal decomposition treatment, a nanolayer structure material, i.e. a bulk material, is obtained in the thickness direction. The problems of high experimental cost in traditional preparation of nanolayer structure materials and the difficulty in preparing bulk nanolayer structure materials are solved, and a simulation process and parameter optimization method for preparing bulk nanolayer structure materials are provided. BRIEF DESCRIPTION OF DRAWINGS

[0051] The accompanying drawings, which form a part of this specification, are included to provide a further understanding of the application, and are incorporated by reference in their entirety. The embodiments of the application, together with its

[0052] Figure 1 is the initial structure diagram of the material in Example 1.

[0053] Figure 2 is the gradient region layer structure diagram in Example 1.

[0054] Figure 3 is the final structure diagram of the material after amplitude modulation decomposition in Example 1.

[0055] Figure 4 is the simulation method flow chart of the nanolayer structure material preparation process in Example 1.

[0056] Wherein, 1, first layer; 2, second layer; 3, third layer; 4, first transition layer; 5, second transition layer. DETAILED DESCRIPTION

[0057] It should be noted that the following detailed description is exemplary in nature and is intended to provide further description of the application. Unless otherwise defined, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this application belongs.

[0058] It should be noted that the terms used herein are merely for the purpose of describing specific embodiments and are not intended to limit the exemplary embodiments according to the present application. As used herein, the singular form is intended to include the plural form unless the context clearly indicates otherwise, and it should also be understood that when the terms "comprise" and / or "include" are used in this specification, they mean the presence of a feature, step, operation, device, component and / or combinations thereof.

[0059] Example 1

[0060] As shown in Figure 4 A simulation method of a nanolayer structure material preparation process includes the following steps.

[0061] S101, select titanium niobium alloy from alloy system capable of realizing amplitude modulation decomposition, then A group element is Nb and B group element is Ti, establish discretized layer material, including first layer, first transition layer, second layer, second transition layer and third layer, set the composition concentration and thickness of each layer region, Nb group element concentration is highest in the first layer, Nb group element concentration is lowest in the third layer, and Nb group element concentration in the second layer is between the first layer and the third layer.

[0062] And in the structure layer, the component concentration in the first layer, the second layer and the third layer is constant in the thickness direction, the Nb component concentration in the first transition layer is uniformly changed from the concentration of the first layer to the concentration of the second layer from top to bottom, the Nb component concentration in the second transition layer is uniformly changed from the concentration of the second layer to the concentration of the third layer from top to bottom, and the concentration of each layer is in the adjustable amplitude decomposition concentration range, that is, the initial concentration satisfies the chemical free energy density function f ch The second derivative of the concentration c is less than 0, that is,

[0063] The initial thickness of the first layer, the first transition layer, the second layer, the second transition layer and the third layer material is different due to the material properties, and the commonly used range is that the thickness ratio of the first layer, the first transition layer, the second layer, the second transition layer and the third layer material is 1:(1-1.5):(2-3):(1-1.5):1, wherein the thickness of the first layer is tens to hundreds of nanometers.

[0064] S102, set the amplitude decomposition temperature and the three-dimensional periodic boundary condition, calculate the component concentration field at different times according to the component concentration, the thickness, the free energy of Nb component in Nb-Ti binary alloy phase, the free energy of Ti component in Nb-Ti binary alloy phase and the interaction energy of A / B component in Nb-Ti binary alloy phase;

[0065] Specifically, the phase field model for calculating the component concentration field is established according to Cahn-Hilliard equation.

[0066] The Cahn-Hilliard equation is:

[0067]

[0068] Wherein, c Nb is the mole fraction of Nb element;

[0069] M=1 is the mobility;

[0070] F is the total free energy;

[0071] ξ is the Langevin noise term of structure fluctuation, the Langevin noise term ξ is subject to Gaussian distribution with mean value 0 and variance 10 -6 .

[0072] The expression of the total free energy F is:

[0073]

[0074] Wherein, f ch is the chemical free energy density;

[0075] κ=0.1 is the gradient energy coefficient;

[0076] dV is the volume of the microelement, dV = dx*dy*dz, dx, dy, dz represent the length of the microelement in x, y, z direction respectively, in our current numerical integration, dx, dy, dz can be considered as the discretization grid size in x, y, z direction, that is, dx = Δx, dy = Δy, dz = Δz, so dV is equal to the volume of the microelement after discretization, that is, dV = Δx*Δy*Δz.

[0077] Chemical free energy density f ch The expression is

[0078]

[0079] Where R = 8.314 J / (mol·K) is the ideal gas constant;

[0080] T is the thermodynamic temperature, that is, the set amplitude decomposition temperature;

[0081] is the free energy of component X (Nb or Ti) in the β phase (Nb-Ti binary alloy phase);

[0082] Indicates the binary interaction energy of components Nb and Ti in the β phase, which are from the thermodynamic database, and the specific expression is as follows:

[0083]

[0084] Because M in formula (11) is a constant, formula (11) can be changed to:

[0085]

[0086] It can be approximated by first-order forward difference:

[0087]

[0088] Where Δt is the grid size after uniform discretization of time;

[0089] N is the number of time steps.

[0090] And since For the second-order partial derivative It can be approximated by second-order central difference:

[0091]

[0092] Where Δx is the grid size in the x direction after uniform discretization of space,

[0093] x iThe meaning is: to divide the interval [0, a] into m equal parts. x The length of each segment Then x i =i×Δx,i=0,1,…,m x , where a and m x It is up to the researchers to decide;

[0094] y j The meaning is: to divide the interval [0, b] into m equal parts. y The length of each segment Then y j =j×Δy,j=0,1,…,m y , where b and m y It is up to the researchers to decide;

[0095] z k The meaning is: to divide the interval [0, c] into m equal parts. z The length of each segment Then z k =k×Δz,k=0,1,…,m z , where c and m z It is up to the researchers to decide;

[0096] t n The meaning is: to divide the interval [0, d] into m equal parts. t The length of each segment Then t n =n×Δt, n=0,1,…,m t , where d and m t It is up to the researchers to decide.

[0097] S103. The component concentration field c at different times t can be obtained from the simulation results. Nb (x,t) is used to determine whether the composition concentration field is a layered structure based on the composition concentration field when the material structure is stable after a sufficient number of iterations (i.e., after a sufficient number of time steps). The method also evaluates whether the layered structure meets the scale requirements of a nanolayered structure: if at least two layered structures have different equilibrium concentrations, and the number of layers in the layered structure is more than twice the number of layers in the initial layered region of S101, and after subtracting the transition layer thickness, the thickness of a single layered structure is 3–60 nm (according to the definition of nanolayered materials, the thickness of each layer can vary), then the nanolayered material is considered successfully prepared. If it does not meet the scale requirements of a nanolayered structure, the initial conditions are changed to conduct a simulation, and the composition concentration field at different time steps is examined.

[0098] S104, obtain the condition that meets the size requirement of the nanolayer structure, that is, the condition required for preparing the nanolayer structure of the Nb-Ti alloy.

[0099] Example 2

[0100] The simulation is performed according to the method in Example 1. The simulation program includes two parts: a core program (related to the solution of the Cahn-Hilliard control equation) and a parameter file. The core program is located in the cluster and can be edited by establishing a remote connection with the cluster through the "Visual Studio Code" software. The parameters are submitted to the cluster through the "PowerByte" software. After the core program in the cluster reads the parameters, numerical simulation is performed.

[0101] As shown in Figure 1 , the initial layered material includes two elements of Nb and Ti. From top to bottom, the initial layered material includes a first layer 1 with a composition concentration of Nb of 65 at. % and a thickness of 30 nm, a second layer 2 with a composition concentration of Nb of 50 at. % and a thickness of 90 nm, and a third layer 3 with a composition concentration of Nb of 35 at. % and a thickness of 30 nm. The first layer 1 and the second layer 2 are separated by a first transition layer 4 with a thickness of 30 nm, so that the composition concentration of Nb transitions from 65 at. % to 50 at. %. The second layer 2 and the third layer 3 are separated by a second transition layer 5 with a thickness of 30 nm, so that the composition concentration of Nb transitions from 50 at. % to 35 at. %. Therefore, the total thickness of the initial layered material is 210 nm, and the initial concentration of each layer is located in the adjustable amplitude decomposition concentration interval, that is, the initial concentration satisfies the chemical free energy density function f ch The second derivative of the concentration c is less than 0:

[0102] The amplitude decomposition temperature is set to 650 K, and the boundary condition is a periodic boundary condition (specifically, the leftmost boundary is connected to the rightmost boundary, the uppermost boundary is connected to the lowermost boundary, and the frontmost boundary is connected to the last boundary, so the simulated material is a block material with a three-dimensional structure). The concentration state of the space-time evolution is obtained by numerically solving the Cahn-Hilliard equation.

[0103] The order of amplitude decomposition is: composition gradient change region → composition fraction close region → composition fraction large difference region. The speed of amplitude decomposition is obtained by solving the control equation to obtain the microstructure at different times, and then calculating the difference between the microstructures at adjacent times. In a uniform system, the closer the initial concentration is to the equilibrium concentration, the slower the system evolves. For example, the second layer 2 (the Ti concentration and the Nb concentration are close to each other, such as Figure 1 the middle region of Ti and Nb in ), the composition fraction large difference region refers to the difference between the Ti concentration and the Nb concentration, such asFigure 1 The first layer 1 and the third layer 3.

[0104] During the spatiotemporal evolution, influenced by the composition gradient, the driving force of amplitude modulation decomposition (referring to the first variation of the system's free energy with respect to composition) is relatively large in this region and remains positive / negative until it evolves to the equilibrium concentration (at which point the chemical free energy reaches its minimum value). Therefore, the morphology of amplitude modulation decomposition in this region is layered.

[0105] because Figure 1 The initial structure is unstable in the given environment, so it will spontaneously evolve towards an equilibrium state. In this embodiment, the structure has not yet reached equilibrium at 9s (a point in the process of evolving towards equilibrium). Figure 2 As shown, the thickness of the non-layered portion at the top and bottom of the bulk material is about 30 nm, and the thickness of the non-layered portion in the middle is about 60 nm.

[0106] Because the chemical free energy has two minimum values ​​during amplitude modulation decomposition, i.e., two equilibrium concentrations, it is possible to form two layered structures with different component concentrations along the thickness direction. Figure 2 and Figure 3 (It is represented by red and blue colors). Figure 2 In the structure shown, the first and second transition layers evolve into layered structures first, and then remain stable throughout the amplitude modulation decomposition evolution process. Meanwhile, the adjacent regions are still in the early stages of amplitude modulation decomposition. These layered structures serve as boundary conditions for the evolution of adjacent regions, inducing them to evolve towards another equilibrium concentration, gradually forming layered structures in the adjacent regions as well. Finally, at 12 minutes, a layered structure is formed. Figure 3 The bulk nanolayered structure material shown has stable component concentrations in each layer, which are at or close to equilibrium concentrations. Since the induction directions of adjacent layers are different during amplitude modulation decomposition, the adjacent layers are at two equilibrium concentrations of amplitude modulation decomposition.

[0107] After subtracting the thickness of the transition layer from the uniform layered structure of each component, the remaining thicknesses from bottom to top are 15nm, 3nm, 15nm, 9nm, 3nm, 36nm, 36nm, 3nm, 18nm, 3nm, and 18nm, respectively. The number of layers is more than twice that of the initial layered region, so it can be considered that a nanolayered material has been formed. Among them, the phase boundary thickness of the amplitude-modulated decomposition material is about 3nm. Therefore, after subtracting the 3nm thickness of the transition layer, the remaining thickness of more than 3nm indicates that a stable nanolayer has been formed.

[0108] The initial layered material can be obtained by a laser printing method: powders with different component concentrations are prepared, an initial structure is obtained by laser printing, and then component analysis is performed by an energy spectrometer of a scanning electron microscope to verify that the component distribution state of the initial layered material is consistent with the simulated initial state. The initial layered material is placed in the simulated temperature (650 K) for aging treatment, and component analysis is performed on the materials with different aging times (based on the 12 min obtained in the simulation process) to determine the time required for the layered structure and the initial structure.

[0109] Embodiment 3

[0110] A simulation system of a nano-layered structure material preparation process is used to implement the simulation method of the nano-layered structure material preparation process in Embodiment 1, and includes:

[0111] A setting module is configured to select A-group elements and B-group elements, establish a discretized layered material, and set the component concentration and thickness of each layered region.

[0112] A calculation module is configured to set an amplitude decomposition temperature, and calculate the component concentration field at different times according to the component concentration, thickness of the layered material, free energy of the A-group elements in the A-B binary alloy phase, free energy of the B-group elements in the A-B binary alloy phase, and interaction energy of the A / B-group elements in the A-B binary alloy phase.

[0113] A judgment module is configured to judge whether the component concentration field is a layered structure according to the component concentration field when the material structure is stable, and evaluate whether the layered structure meets the size requirements of the nano-layered structure.

[0114] The above only describes the preferred embodiments of the present application and is not used to limit the present application. For those skilled in the art, the present application can have various modifications and changes. Any modification, equivalent replacement, improvement, etc. made within the spirit and principles of the present application shall be included in the protection scope of the present application.

Claims

1. A simulation method for the preparation process of nanolayered structure materials, characterized in that, The steps include the following: S1. Select an AB binary alloy system that can achieve amplitude-modulated decomposition, establish a discretized layered material, and set the thickness and composition concentration of each layered region respectively. The composition concentration of each initial layered region is within the non-equilibrium concentration of the amplitude-modulated decomposition concentration. S2. Set the amplitude modulation decomposition temperature and boundary conditions, and calculate the composition concentration field at different times based on the composition concentration, thickness, free energy of component A in the binary alloy phase AB, free energy of component B in the binary alloy phase AB, and interaction energy between component A and component B in the binary alloy phase AB. S3. When the component concentration field of the material structure is stable and is a layered structure, and the number of layers in the layered structure is more than twice the number of layers in the initial layered region in S1, and there are at least two layered structure component concentrations at different equilibrium concentrations, the nano-layered material is considered to have been successfully prepared.

2. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, The alloy system includes one of the following: iron-chromium alloy, titanium-niobium alloy, manganese-copper alloy, and aluminum-based alloy.

3. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, The structural layers of the layered material, from top to bottom in the thickness direction, include a first layer, a first transition layer, a second layer, a second transition layer, and a third layer; the concentration of component A is highest in the first layer, lowest in the third layer, and the concentration of component A in the second layer is between that in the first and third layers.

4. The simulation method for the preparation process of nanolayered structure materials according to claim 3, characterized in that, In the structural layers, the component concentrations in the first, second, and third layers remain constant in the thickness direction; the component concentrations in the first transition layer gradually change uniformly between the first and second layers in the thickness direction; and the component concentrations in the second transition layer gradually change uniformly between the second and third layers.

5. The simulation method for the preparation process of nanolayered structure materials according to claim 3, characterized in that, The thickness ratio of the first layer, the first transition layer, the second layer, the second transition layer and the third layer is 1:(1~1.5):(2~3):(1~1.5):1, where the thickness of the first layer is tens to hundreds of nanometers.

6. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, In S2, the amplitude modulation decomposition temperature is a set constant value.

7. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, In S2, the boundary conditions are three-dimensional periodic boundary conditions.

8. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, The free energy of component A in the AB binary alloy phase, the free energy of component B in the AB binary alloy phase, and the interaction energy between component A and component B in the AB binary alloy phase were obtained by querying and calculating from a thermodynamic database.

9. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, In S2, the component concentration field at different times is calculated using the Cahn-Hilliard equation.

10. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, In S3, the thickness of a single layered structure is 3~60nm.

11. The simulation method for the preparation process of nanolayered structure materials according to claim 1, characterized in that, It also includes step S4: if the component concentration field obtained in S3 does not meet the requirements, then reset the component concentration and thickness of each layered region in S1 and / or the amplitude modulation decomposition temperature in S2, and perform simulation.

12. The application of a simulation method for the preparation process of nanolayered structure materials as described in any one of claims 1-11 in the preparation of nanolayered materials.

13. A simulation system for the preparation process of nanolayered structure materials, characterized in that, The configuration module is used to select component A and component B, establish a discretized layered material, and set the component concentration and thickness of each layered region; The calculation module is used to set the amplitude modulation decomposition temperature and calculate the composition concentration field at different times based on the composition concentration, thickness, free energy of component A in the AB binary alloy phase, free energy of component B in the AB binary alloy phase, and interaction energy of components A / B in the AB binary alloy phase. The judgment module is used to determine whether the composition concentration field is a layered structure based on the composition concentration field when the material structure is stable, and to evaluate whether the layered structure meets the scale requirements of a nanolayered structure.

Images