Method and system for simulating and evaluating dislocation loop stability of metal atoms of alloy material

Abstract

The application discloses a kind of alloy material metal atom dislocation loop stability simulation evaluation method and system, including constructing metal matrix supercell, based on the volume of metal matrix supercell, the attribute information of dislocation loop of metal matrix supercell is determined, simulation target atom is inserted in dislocation loop, and the initial model of metal matrix supercell is obtained;Select multiple target temperatures, based on molecular dynamics simulation, set potential function and system parameters, the initial model of metal matrix supercell is relaxed at multiple target temperatures respectively;At multiple target temperatures, analyze the change of the configuration of the dislocation loop of the metal matrix supercell during the relaxation process, and count the transition time of the dislocation loop configuration that changes at the corresponding target temperature;And according to multiple transition times, the equation of transition time changes with temperature is fitted, the transition barrier of dislocation loop configuration change is calculated to evaluate the stability of dislocation loop, so as to realize the evaluation of the stability of dislocation loop in the dynamic process of dislocation loop transition.

Description

Technical Field

[0001] This invention relates to the field of radioactive material transport technology, and in particular to a method and system for simulating and evaluating the stability of metal atomic dislocation rings in alloy materials. Background Technology

[0002] Iron-based alloys are one of the important structural materials in nuclear reactors. The dislocation loops generated after irradiation of iron-based alloys harden by hindering dislocation movement, which has a crucial impact on the material properties.

[0003] When iron-based alloy materials are irradiated with high-energy particles, they will produce a Burgers vector of 1 / 2. <111> and <100> Two types of intermittent dislocation loops. Due to the relative 1 / 2 <111> Dislocation cycle <100> The extremely low diffusion rate of dislocation loops has a profound impact on hardening, making the evaluation of dislocation loop stability crucial for assessing the radiation hardening resistance of different alloys. However, the size of irradiated dislocation loops is typically on the nanometer scale, and the transformation of dislocation loops is a kinetic process, making it difficult to statistically evaluate the stability of dislocation loops using conventional microscopic analysis equipment. Summary of the Invention

[0004] To address the existing technical problems, this invention provides a method and system for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials, which at least partially solves the above-mentioned technical problems.

[0005] This invention provides a method for simulating and evaluating the stability of metal atom dislocation loops in alloy materials, comprising: constructing a metal matrix supercell; determining the property information of the dislocation loops in the metal matrix supercell based on its volume; inserting simulated target atoms into the dislocation loops to obtain an initial model of the metal matrix supercell; selecting multiple target temperatures; based on molecular dynamics simulations, setting potential functions and ensemble parameters; and relaxing the initial model of the metal matrix supercell at the multiple target temperatures respectively; analyzing the changes in the configuration of the dislocation loops in the metal matrix supercell during the relaxation process at the multiple target temperatures, and statistically analyzing the transition times of the dislocation loop configuration changes at the corresponding target temperatures; and fitting an equation for the transition time versus temperature based on the multiple transition times, calculating the transition barrier for the change in dislocation loop configuration, thereby evaluating the stability of the dislocation loops.

[0006] This invention also provides a simulation and evaluation system for the stability of metal atom dislocation loops in alloy materials, comprising: an acquisition module for constructing a metal matrix supercell, determining the property information of the dislocation loops in the metal matrix supercell based on the volume of the metal matrix supercell, inserting simulated target atoms into the dislocation loops, and obtaining an initial model of the metal matrix supercell; a processing module for selecting multiple target temperatures, setting potential functions and ensemble parameters based on molecular dynamics simulations, and performing relaxation processing on the initial model of the metal matrix supercell at the multiple target temperatures respectively; a statistical module for analyzing the changes in the configuration of the dislocation loops in the metal matrix supercell during the relaxation process, and statistically analyzing the transition times of the dislocation loop configuration changes; and a calculation module for fitting an equation relating the transition time to temperature based on the transition time, calculating the transition barrier of the dislocation loop configuration change, and evaluating the stability of the dislocation loops.

[0007] According to the method and system for simulating and evaluating the stability of metal atom dislocation loops in alloy materials provided by the present invention, a metal matrix supercell is constructed. Based on the volume of the metal matrix supercell, the property information of the dislocation loops in the metal matrix supercell is determined. Simulated target atoms are inserted into the dislocation loops to obtain an initial model of the metal matrix supercell. Multiple target temperatures are selected, and based on molecular dynamics simulation, potential functions and ensemble parameters are set. The initial model of the metal matrix supercell is relaxed at multiple target temperatures. During the relaxation process, the configuration of the dislocation loops in the metal matrix supercell will change. The transition time of the dislocation loop configuration change at the corresponding target temperature is statistically analyzed. Based on multiple transition times, an equation for the change of transition time with temperature is fitted, and the dislocation loop transition barrier is calculated. The higher the transition barrier, the better the stability of the dislocation loop; the lower the transition barrier, the worse the stability of the dislocation loop. Thus, the stability of the dislocation loop can be evaluated during the dynamic process of dislocation loop transformation. Attached Figure Description

[0008] Figure 1 This is a flowchart of a method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention;

[0009] Figure 2 It is 1 / 2 of the embodiment of the present invention. <111> A graph showing the relationship between the number of interstitial atomic pairs in a dislocation ring and the formation energy of a dislocation ring.

[0010] Figure 3 According to an embodiment of the present invention <100> A graph showing the relationship between the number of interstitial atomic pairs in a dislocation ring and the formation energy of a dislocation ring.

[0011] Figure 4 According to an embodiment of the present invention <100> A visual simulation diagram of dislocation loops;

[0012] Figure 5This is a diagram showing the results of the dislocation loop transition time according to an embodiment of the present invention;

[0013] Figure 6 A schematic diagram illustrates the overall flowchart of a method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to embodiments of the present invention; and

[0014] Figure 7 This is a structural block diagram of a system for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention. Detailed Implementation

[0015] To make the objectives, technical solutions, and advantages of the present invention clearer, the present invention will be further described in detail below with reference to specific embodiments and accompanying drawings.

[0016] However, it should be understood that these descriptions are exemplary only and are not intended to limit the scope of this application. In the following detailed description, numerous specific details are set forth to provide a thorough understanding of the embodiments of this application for ease of explanation. However, it will be apparent that one or more embodiments may be implemented without these specific details. Furthermore, descriptions of well-known technologies are omitted in the following description to avoid unnecessarily obscuring the concepts of this application.

[0017] The terminology used herein is for the purpose of describing particular embodiments only and is not intended to limit the scope of this application. The term "comprising" as used herein indicates the presence of features, steps, or operations, but does not exclude the presence or addition of one or more other features.

[0018] When using expressions such as "at least one of A, B, and C," the expression should generally be interpreted in accordance with the meaning commonly understood by a person skilled in the art (e.g., "a system having at least one of A, B, and C" should include, but is not limited to, systems having A alone, having B alone, having C alone, having A and B, having A and C, having B and C, and / or having A, B, and C, etc.). Similarly, when using expressions such as "at least one of A, B, or C," the expression should generally be interpreted in accordance with the meaning commonly understood by a person skilled in the art (e.g., "a system having at least one of A, B, or C" should include, but is not limited to, systems having A alone, having B alone, having C alone, having A and B, having A and C, having B and C, and / or having A, B, and C, etc.).

[0019] All terms used herein (including technical and scientific terms) have the meanings commonly understood by those skilled in the art, unless otherwise defined. It should be noted that the terms used herein are to be interpreted in a manner consistent with the context of this specification, and not in an idealized or overly rigid way.

[0020] The present invention is described herein with respect to structural embodiments and methods. It should be understood that this is not intended to limit the invention to the specific disclosed embodiments; the invention can be practiced using other features, elements, methods, and embodiments. Similar elements in different embodiments are typically designated with similar numbers.

[0021] High-energy particle irradiation-induced matrix damage in iron-based alloys is a key factor contributing to irradiation embrittlement. During irradiation, matrix damage arises from cascade collisions triggered by the interaction of incident particles with lattice atoms, generating numerous defects within the matrix. After prolonged annealing of these irradiated defects, the point defects distributed throughout the matrix undergo diffusion, recombination, absorption, and emission processes, transforming into stable defects such as interstitial clusters, vacancy clusters, and dislocation loops of varying sizes.

[0022] When iron-based alloy materials are irradiated with high-energy particles, they will produce a Burgers vector of 1 / 2. <111> and <100> There are two types of interstitial dislocation loops, in which high-energy particles include electrons, neutrons, protons, alpha particles, and heavy ions. Due to the relative 1 / 2 <111> Dislocation cycle <100> The extremely low diffusion rate of dislocation loops has a profound impact on hardening, making the evaluation of dislocation loop stability crucial for assessing the radiation hardening resistance of different alloys. However, the size of irradiated dislocation loops is typically on the nanometer scale, and the transformation of dislocation loops is a kinetic process, making it difficult to statistically evaluate the stability of dislocation loops using conventional microscopic analysis equipment.

[0023] Figure 1 This is a flowchart of a method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention.

[0024] This invention proposes a method for simulating and evaluating the stability of metal atom dislocation loops in alloy materials. The method includes constructing a metal matrix supercell; determining the property information of the dislocation loops within the supercell based on its volume; inserting simulated target atoms into the dislocation loops to obtain an initial model of the metal matrix supercell; selecting multiple target temperatures; and performing relaxation treatments on the initial model of the metal matrix supercell at each target temperature based on molecular dynamics simulations, setting potential functions and ensemble parameters; analyzing the changes in the configuration of the dislocation loops during the relaxation process at each target temperature; and statistically analyzing the transition times of the dislocation loop configuration at the corresponding target temperatures; and fitting an equation relating the transition times to temperature based on the multiple transition times to calculate the transition barriers that cause the dislocation loop configuration changes, thereby evaluating the stability of the dislocation loops.

[0025] According to the metal atom dislocation loop stability simulation and evaluation method provided in this embodiment, a metal matrix supercell is constructed. Based on the volume of the metal matrix supercell, the property information of the dislocation loop in the metal matrix supercell is determined. Simulated target atoms are inserted into the dislocation loop to obtain the initial model of the metal matrix supercell. Multiple target temperatures are selected, and based on molecular dynamics simulation, potential functions and ensemble parameters are set. The initial model of the metal matrix supercell is relaxed at multiple target temperatures. During the relaxation process, the configuration of the dislocation loop in the metal matrix supercell will change. The transition time of the dislocation loop configuration change at the corresponding target temperature is statistically analyzed. Based on multiple transition times, an equation of transition time versus temperature is fitted, and the dislocation loop transition barrier is calculated. The higher the transition barrier, the better the stability of the dislocation loop; the lower the transition barrier, the worse the stability of the dislocation loop. Thus, the stability of the dislocation loop can be evaluated during the dynamic process of dislocation loop transformation.

[0026] The method for simulating and evaluating the stability of metal atomic dislocation rings in alloy materials provided in this embodiment of the invention includes S110-S140.

[0027] Figure 1 This is a flowchart of a method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention.

[0028] In operation S110, a metal matrix supercell is constructed. Based on the volume of the metal matrix supercell, the property information of the dislocation loops in the metal matrix supercell is determined. Simulated target atoms are inserted into the dislocation loops to obtain the initial model of the metal matrix supercell.

[0029] In one illustrative embodiment, in operation S110, the attribute information of the dislocation loop includes the shape, size, position, and habit plane of the dislocation loop. The dislocation loop configuration includes... <100> Dislocation loops and 1 / 2 <111> Dislocation loop.

[0030] According to embodiments of this disclosure, the alloy material can be an iron-based alloy material, such as Fe-Cr, Fe-Cu, Fe-Ni alloys, etc., to construct a metal matrix supercell. Taking a cubic supercell composed of α-Fe containing 16,000 atoms as an example, the shape, size, position, and habit plane of the dislocation loops in the metal matrix supercell are determined based on the volume of the metal matrix supercell.

[0031] Figure 2 It is 1 / 2 of the embodiment of the present invention. <111> A graph showing the relationship between the number of interstitial atom pairs in a dislocation ring and the formation energy of the dislocation ring. Figure 3 According to an embodiment of the present invention <100> A graph showing the relationship between the number of interstitial atom pairs in a dislocation ring and the formation energy of the dislocation ring.

[0032] Because the cascade collisions following high-energy particle irradiation are complex, three shapes—square, regular hexagon, and circle—were chosen as the basis for determining the dislocation loops in the supercell of the metal matrix. <100> Dislocation loops and 1 / 2 <111> The initial shape of the dislocation loop. For example... Figure 2 As shown, when the size is large, the dislocation loop formation energy of the initial shapes of circles and squares is slightly higher than that of regular hexagons. According to the principle of minimum energy, in subsequent simulations, we chose regular hexagons as 1 / 2. <111> The initial shape of the dislocation loop.

[0033] like Figure 3 As shown, <100> After relaxation of the initial shape, not all initial shapes of dislocation loops can ultimately be formed. <100> Dislocation loops, such as Figure 5 As shown, the success rate of dislocation loop formation is highest when the initial shape is a square, lowest when it is a regular hexagon, and intermediate when it is a square. Furthermore, under similar size conditions, the formation energy of dislocation loops with circular and regular hexagonal initial shapes is higher than that of square shapes. Considering both the principle of minimum energy and the success rate of dislocation loop formation, a square is chosen as the optimal shape. <100> The initial shape of the dislocation loop.

[0034] Based on dislocation theory, taking an α-Fe cubic supercell containing 16,000 atoms as an example, the center of the dislocation loop is determined to be the center of the metal matrix supercell, and the number of interstitial atom pairs within the dislocation loop ranges from 60 to 180. <111> The shape of the dislocation loop is chosen to be a regular hexagon. <100> The shape of the dislocation loop is chosen to be a square, and the plane on which the dislocation loop lies is the habit plane of the dislocation loop.

[0035] In one illustrative embodiment, in the above operation S110, the simulated target atom includes multiple layers of atoms, and the simulated target atom is inserted at the center of the dislocation loop habit plane.

[0036] According to embodiments of this disclosure, the simulated target atom can be Cr atoms, Ni atoms, etc., and is not limited thereto. In the case of an Fe-Cr alloy, the simulated target atom is a multilayered Cr atom. An initial model is obtained by inserting multilayered Cr atoms into the center of the dislocation loop habit plane of an α-Fe cubic supercell containing 16,000 atoms.

[0037] In one exemplary embodiment, the method further includes performing an energy minimization process after inserting a simulated target atom into the dislocation loop.

[0038] Figure 4 According to an embodiment of the present invention <100> A visual simulation of a dislocation loop.

[0039] According to embodiments of this disclosure, after inserting simulated target atoms into a dislocation loop, if the dislocation loop is not accurate enough, molecular dynamics methods are used for energy minimization. The atomic positions are iteratively adjusted repeatedly to reduce the total energy of the system. Figure 4 As shown, this allows dislocation loops to be presented through visualization software, improving the accuracy of dislocation loop simulation.

[0040] In one exemplary embodiment, after obtaining the initial model of the metal matrix supercell, it is determined whether the initial model of the metal matrix supercell has been successfully constructed. If the initial model of the metal matrix supercell fails to be constructed, the shape, size, position and habit plane of the dislocation loop of the metal matrix supercell need to be re-determined.

[0041] According to embodiments of this disclosure, when the dislocation loops presented by the visualization software are not completely closed, the initial model construction of the metal matrix supercell fails. Based on dislocation theory, the size, shape, and position of the dislocation loops are readjusted for resimulation.

[0042] In operation S120, after the initial model of the metal matrix supercell is successfully constructed, multiple target temperatures are selected, and based on molecular dynamics simulation, the potential function and ensemble parameters are set to relax the initial model of the metal matrix supercell at the multiple target temperatures.

[0043] In one illustrative embodiment, in the above operation S120, the target temperature range is 300K-1100K.

[0044] According to embodiments of this disclosure, based on molecular dynamics simulations, at different target temperatures, the potential function and ensemble parameters of molecular dynamics are set to simulate the relaxation process of an initial model in which multiple layers of Cr atoms are inserted at the center of the habit plane of a dislocation loop composed of 16,000 atoms in an α-Fe cubic supercell. During the relaxation process, the configuration of the dislocation loop changes, and some... <100> The dislocation loop transforms into 1 / 2 <111> Dislocation loop.

[0045] In operation S130, at multiple target temperatures, the changes in the configuration of dislocation loops in the metal matrix supercell during the relaxation process are analyzed, and the transition times of the dislocation loop configuration changes at the corresponding target temperatures are statistically analyzed.

[0046] According to embodiments of this disclosure, visualization software is used to analyze the configuration of dislocation loops and determine whether the configuration of the dislocation loops is determined by... <100> The dislocation loop transforms into 1 / 2 <111> Dislocation loops, and the transition time of changes in dislocation loops.

[0047] Figure 5 This is a diagram showing the results of the dislocation loop transition time according to an embodiment of the present invention.

[0048] like Figure 5 As shown, under the same Cr content, the dislocation loop transition time gradually decreases with increasing target temperature. <100> Dislocation loops are more likely to transform into 1 / 2 <111> Dislocation loop.

[0049] In operation S140, based on multiple transition times, an equation is fitted to show how the transition time changes with temperature, and the transition barrier that causes the dislocation loop configuration to change is calculated to evaluate the stability of the dislocation loop.

[0050] like Figure 5 As shown, under the same Cr content, <100> The expression for the transition time of dislocation loops as a function of temperature.

[0051] In one exemplary embodiment, the expression for the dislocation loop transition time as a function of temperature is:

[0052] v T =v0e -E / RT Expression 1

[0053] v T t = v0t0 (Expression 2)

[0054]

[0055] Among them, v T v0 is the dislocation loop transition rate at temperature T; e is the natural logarithm; E is the transition barrier; R is the universal gas constant; T is the temperature; t0 is the dislocation loop transition time at the initial temperature; t is the dislocation loop transition time at temperature T.

[0056] Specifically, the relationship between the dislocation loop transition rate at temperature T and temperature conforms to the Arrhenius equation, yielding Expression 1. Based on the dislocation loop transition rate and time at temperature T, as well as the initial temperature dislocation loop transition rate and time, Expression 2 is derived. From Expression 1 and Expression 2, Expression 3 is obtained, which is Expression 4.

[0057]

[0058] Given the known initial temperature dislocation loop transition time, the dislocation loop transition time at temperature T, and temperature T, the transition barrier E is obtained through Expression 4. It can be seen that the lower the temperature, the larger the transition barrier, and the better the stability of the dislocation loop; conversely, the smaller the transition barrier, the worse the stability of the dislocation loop. This allows for the evaluation of the stability of the dislocation loop during its transformation dynamics.

[0059] Figure 6 The diagram illustrates the overall flowchart of the method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention.

[0060] According to embodiments of this disclosure, such as Figure 6 As shown, this embodiment includes operations S601 to S612.

[0061] Using S601, construct a metal matrix supercell.

[0062] In operation S602, the property information of the dislocation loops in the metal matrix supercell is determined based on the volume of the metal matrix supercell.

[0063] In operation S603, simulated target atoms are inserted into dislocation loops.

[0064] When operating S604, energy minimization is performed.

[0065] In operation S605, determine whether the initial model of the metal matrix supercell has been successfully constructed. If yes, proceed to operation S606; otherwise, proceed to operation S602.

[0066] When operating S606, select multiple target temperatures.

[0067] When operating the S607, based on molecular dynamics simulation, the potential function and ensemble parameters are set.

[0068] In operation S608, the initial model of the metal matrix supercell is relaxed at multiple target temperatures.

[0069] In operation S609, determine whether the configuration of the dislocation loops in the metal matrix supercell changes during the relaxation process. If yes, proceed to operation S610; otherwise, proceed to operation S608.

[0070] In operation S610, the transition time of the dislocation loop configuration changes at the corresponding target temperature is statistically analyzed.

[0071] In operation S611, based on multiple transition times, an expression for the change of dislocation loop transition time with temperature is fitted.

[0072] In operation S612, the transition barrier for changes in the dislocation loop configuration is calculated.

[0073] Figure 7 This is a structural block diagram of a system for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to an embodiment of the present invention.

[0074] This invention also proposes a simulation and evaluation system for the stability of metallic atomic dislocation loops in alloy materials, such as... Figure 7As shown, the metal atom dislocation loop stability simulation and evaluation system 700 for alloy materials includes an acquisition module 710, a processing module 720, a statistics module 730, and a calculation module 740. The acquisition module 710 constructs a metal matrix supercell, determines the property information of the dislocation loops based on the volume of the metal matrix supercell, inserts simulated target atoms into the dislocation loops, and obtains the initial model of the metal matrix supercell. The processing module 720 selects multiple target temperatures, sets the potential function and ensemble parameters based on molecular dynamics simulation, and performs relaxation processing on the initial model of the metal matrix supercell at multiple target temperatures. The statistics module 730 analyzes the changes in the configuration of the dislocation loops in the metal matrix supercell during the relaxation process and statistically analyzes the transition times of the dislocation loop configuration changes. The calculation module 740 fits an equation relating the transition time to temperature based on the transition time, calculates the transition barrier of the dislocation loop configuration change, and evaluates the stability of the dislocation loops.

[0075] According to the simulation and evaluation method and system for the stability of dislocation loops in alloy materials provided in this embodiment, a metal matrix supercell is constructed. Based on the volume of the metal matrix supercell, the property information of the dislocation loops in the metal matrix supercell is determined. Simulated target atoms are inserted into the dislocation loops to obtain the initial model of the metal matrix supercell. Multiple target temperatures are selected, and based on molecular dynamics simulation, potential functions and ensemble parameters are set. The initial model of the metal matrix supercell is relaxed at multiple target temperatures. During the relaxation process, the configuration of the dislocation loops in the metal matrix supercell will change. The transition time of the dislocation loop configuration change at the corresponding target temperature is statistically analyzed. Based on multiple transition times, an equation for the change of transition time with temperature is fitted, and the transition barrier of the dislocation loop is calculated. The higher the transition barrier, the better the stability of the dislocation loop; the lower the transition barrier, the worse the stability of the dislocation loop. Thus, the stability of the dislocation loop can be evaluated during the dynamic process of dislocation loop transformation.

[0076] The above specific embodiments further illustrate the purpose, technical solution, and beneficial effects of the present invention. It should be understood that the above are merely specific embodiments of the present invention and are not intended to limit the present invention. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of the present invention should be included within the protection scope of the present invention.

Claims

1. A method for simulating and evaluating the stability of metallic atomic dislocation loops in alloy materials, characterized in that, include: Construct a metal matrix supercell, determine the property information of the dislocation loops of the metal matrix supercell based on the volume of the metal matrix supercell, insert simulated target atoms into the dislocation loops, and obtain the initial model of the metal matrix supercell; Multiple target temperatures are selected, and based on molecular dynamics simulations, potential functions and ensemble parameters are set. The initial model of the metal matrix supercell is then relaxed at each of the multiple target temperatures. At multiple target temperatures, the changes in the configuration of dislocation loops in the metal matrix supercell during the relaxation process were analyzed, and the transition times of the dislocation loop configuration changes at the corresponding target temperatures were statistically analyzed; and Based on multiple said transition times, an equation is fitted to describe how the transition time changes with temperature, and the transition barrier that causes the dislocation loop configuration to change is calculated to evaluate the stability of the dislocation loop. The dislocation loop configuration includes <100> Dislocation loops and 1 / 2 <111> Dislocation loops, the attribute information of which includes the shape, size, position, and habit plane of the dislocation loop, are selected as 1 / 2. <111> The initial shape of the dislocation loop is chosen to be a square. <100> The initial shape of the dislocation loop; The method further includes inserting simulated target atoms into the dislocation loop, then using molecular dynamics methods to minimize energy and iteratively adjusting the atom positions.

2. The method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to claim 1, characterized in that, The simulated target atom comprises multiple layers of atoms, and the simulated target atom is inserted at the center of the dislocation loop habit plane.

3. The method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to claim 1, characterized in that, The target temperature range is 300K-1100K.

4. The method for simulating and evaluating the stability of metal atomic dislocation loops in alloy materials according to claim 1, characterized in that, The expression for the change of dislocation loop transition time with temperature is as follows: Expression 1 Expression 2 Expression 3 in, It is temperature Temporal dislocation loop transition rate; It is the initial temperature dislocation loop transition rate; It is the natural logarithm; It is about changing the power dynamics; It is the universal gas constant; It's temperature; It is the initial temperature dislocation loop transition time; It is temperature Time dislocation cycle transition time.

5. A simulation and evaluation system for the stability of metallic atomic dislocation loops in alloy materials, comprising: The module is used to construct a metal matrix supercell, determine the property information of the dislocation loops of the metal matrix supercell based on the volume of the metal matrix supercell, insert simulated target atoms into the dislocation loops, and obtain the initial model of the metal matrix supercell. The processing module is used to select multiple target temperatures, set potential functions and ensemble parameters based on molecular dynamics simulations, and perform relaxation processing on the initial model of the metal matrix supercell at the multiple target temperatures respectively. The statistics module is used to analyze the changes in the configuration of the dislocation loops in the metal matrix supercell during the relaxation process, and to statistically analyze the transition time of the changes in the dislocation loop configuration. as well as The calculation module is used to fit an equation for the change of the transition time with temperature based on the transition time, calculate the transition barrier for the change of dislocation loop configuration, and evaluate the stability of the dislocation loop. The dislocation loop configuration includes <100> Dislocation loops and 1 / 2 <111> Dislocation loops, the attribute information of which includes the shape, size, position, and habit plane of the dislocation loop, are selected as 1 / 2. <111> The initial shape of the dislocation loop is chosen to be a square. <100> The initial shape of the dislocation loop; In this process, after inserting simulated target atoms into the dislocation loop, energy minimization is performed using molecular dynamics methods, and the atomic positions are iteratively adjusted repeatedly.

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