Simulation methods and related products for the micromechanical effects of irradiation defects on Zr-Nb alloys

Abstract

This invention discloses a simulation method and related products for the influence of irradiation defects on the micromechanical properties of Zr-Nb alloys. The simulation method includes the following steps: S1, obtaining Zr-Nb alloys containing typical irradiation defects and obtaining stable configurations of Zr-Nb alloys containing typical irradiation defects based on classical molecular dynamics; S2, calculating the micromechanical properties of the stable configurations obtained in step S1 by simulating a nanoindentation experiment, and obtaining the micromechanical properties of each system; S3, based on the micromechanical properties obtained in step S2, and combined with the kinetic information of the internal microstructure changes, establishing the correspondence between micromechanical properties and microstructure. This invention, through this simulation method, can establish the correspondence between micromechanical properties and microstructure, helping to reveal the influence of irradiation defects on their micromechanical properties.

Description

Technical Field

[0001] This invention relates to the field of reactor irradiation materials research technology, specifically to simulation methods and related products for the micromechanical effects of irradiation defects on Zr-Nb alloys. Background Technology

[0002] As nuclear reactor technology advances towards improving fuel burnup, reducing fuel cycle costs, increasing reactor thermal efficiency, and enhancing safety and reliability, higher demands are being placed on the service performance of fuel element cladding materials, the reactor's first safety barrier. Zirconium alloys, due to their superior corrosion resistance, mechanical properties, and irradiation dimensional stability, are commonly used as cladding materials in pressurized water reactors worldwide. However, the commonly used Zr-4 alloy (Zr-Sn system) cannot meet the development requirements of high burnup and long-life fuel elements. Newly developed Nb-containing zirconium alloys include ZIRLO from the US, E635 from Russia, and M5 from France, as well as N18 and N36 independently developed in my country. It is evident that the mainstream direction of new zirconium alloy development both domestically and internationally is Zr-Nb alloys, and further optimization is underway.

[0003] As is well known, the microstructure of a material affects its macroscopic properties, especially its mechanical properties, which are one of the key factors characterizing the radiation resistance of in-core structural materials. However, zirconium alloy samples irradiated with high-flux fast neutrons are highly radioactive, making experimental research difficult, costly, and time-consuming.

[0004] Although the micromechanical information of irradiation defects can be obtained through nanoindentation experiments, the kinetic mechanism of the influence of irradiation defects on their micromechanical properties is still unclear. For Zr-Nb alloys in the reactor, irradiation defects are inevitable, and they will inevitably affect the micromechanical properties of Zr-Nb alloys. Therefore, it is necessary to study the influence of irradiation defects on the micromechanical behavior of Nb-containing zirconium alloys. Summary of the Invention

[0005] The purpose of this invention is to provide a simulation method and related products for the influence of irradiation defects on the micromechanical properties of Zr-Nb alloys. This simulation method can establish the correspondence between micromechanical properties and microstructure, and help to reveal the influence of irradiation defects on their micromechanical properties.

[0006] This invention is achieved through the following technical solution:

[0007] A simulation method for the micromechanical effects of irradiation defects on Zr-Nb alloys includes the following steps:

[0008] S1. Obtain Zr-Nb alloys with typical irradiation defects, and obtain stable configurations of Zr-Nb alloys with typical irradiation defects based on classical molecular dynamics.

[0009] S2. Perform micromechanical property calculations on the stable configurations obtained in step S1 to simulate the nanoindentation experimental process, and obtain the micromechanical properties of each system.

[0010] S3. Based on the micromechanical properties obtained in step S2, and combined with the kinetic information of the internal structural changes of the system, establish the correspondence between the micromechanical properties and the microstructure.

[0011] The optimized system containing typical defects of this invention can obtain the stable positions of atoms in the system containing typical irradiation defects. Micromechanical property calculations were performed on the optimized configuration to determine the micromechanical properties of the body containing typical irradiation defects. The correspondence between micromechanical properties and microstructure helps to reveal the influence of irradiation defects on its micromechanical properties.

[0012] This invention presents an original design for simulating the micromechanical behavior of Zr-Nb alloys using nanoindentation, based on classical molecular dynamics and Monte Carlo methods combined with nanoindentation experiments. It has been adapted for specific applications.

[0013] Furthermore, in step S1, high-throughput screening of Zr-Nb alloy configurations containing typical defects is performed using classical molecular dynamics combined with Monte Carlo methods to obtain stable configurations.

[0014] Furthermore, in step S1, the irradiation defects include point defects, defect clusters, and dislocation loops.

[0015] Point defects, defect clusters, and dislocation loops are individual irradiation defects. The influence of different individual irradiation defects on micromechanical properties is considered.

[0016] Furthermore, in step S2, the micromechanical properties include hardness, elastic constant, and loading stress-strain curve.

[0017] Furthermore, in step S3, the dynamic information includes dislocations, phase transitions, and stress field distribution.

[0018] Furthermore, step S3 also includes combining chemical short-range ordering to reveal the influence of irradiation defects on the micromechanical properties of Zr-Nb alloys at the atomic level.

[0019] A system for simulating the micromechanical effects of irradiation defects on Zr-Nb alloys, comprising:

[0020] The acquisition module is used to acquire Zr-Nb alloys containing typical irradiation defects;

[0021] The kinetic analysis module is used to perform classical molecular dynamics analysis to obtain stable configurations of Zr-Nb alloys with typical irradiation defects;

[0022] The simulation module is used to calculate the micromechanical properties of the simulated nanoindentation experiment process and obtain the micromechanical properties of each system.

[0023] The storage module is used to store the correspondence between microscopic mechanical properties and microstructure.

[0024] Furthermore, it also includes:

[0025] The display module is electrically connected to the acquisition module, dynamic analysis module, simulation module, and storage module, and is used to display the information from the acquisition module, dynamic analysis module, simulation module, and storage module.

[0026] An electronic device includes a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to implement a method for simulating the micromechanical effects of irradiation defects on Zr-Nb alloys.

[0027] A computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements a method for simulating the micromechanical effects of irradiation defects on Zr-Nb alloys.

[0028] Compared with the prior art, the present invention has the following advantages and beneficial effects:

[0029] 1. This invention studies the micromechanical effects of Nb-containing zirconium alloys with typical irradiation defects by combining classical molecular dynamics methods with the characteristics of nanoindentation experiments, revealing the influence of irradiation defects on the micromechanics of materials at the atomic level.

[0030] 2. Stable configurations of systems with typical defects can be screened in high throughput using only classical molecular dynamics combined with Monte Carlo methods, which is of great scientific significance for the study of the micromechanics of Nb-zirconium alloys in reactors.

[0031] 3. The method of this invention overcomes the shortcomings of nanoindentation experiments, such as the difficulty in revealing the kinetic information of the influence of irradiation defects on the micromechanical properties of materials at the atomic scale. Attached Figure Description

[0032] To more clearly illustrate the technical solutions of the exemplary embodiments of the present invention, the accompanying drawings used in the embodiments will be briefly described below. It should be understood that the following drawings only show some embodiments of the present invention and should not be considered as a limitation of the scope. For those skilled in the art, other related drawings can be obtained based on these drawings without creative effort. In the drawings:

[0033] Figure 1 This is a flowchart of the present invention. Detailed Implementation

[0034] 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 the embodiments and accompanying drawings. The illustrative embodiments and descriptions of the present invention are only used to explain the present invention and are not intended to limit the present invention.

[0035] Example 1:

[0036] like Figure 1 As shown, the simulation method for the micromechanical effects of irradiation defects on Zr-Nb alloys includes the following steps:

[0037] S1. Obtain Zr-Nb alloys with typical irradiation defects, and use classical molecular dynamics combined with Monte Carlo method to perform high-throughput screening of Zr-Nb alloy configurations with typical defects. That is, based on classical molecular dynamics simulation combined with Monte Carlo algorithm, the energy optimal point is quickly selected, and high-throughput screening of Zr-Nb alloy configurations with typical defects is performed to obtain stable configurations.

[0038] Irradiation defects include point defects, defect clusters, and dislocation loops. Correspondingly, stable configurations include stable configurations containing point defects, stable configurations containing defect clusters, and stable configurations containing dislocation loops.

[0039] S2. Perform micromechanical property calculations on the stable configurations obtained in step S1 to simulate the nanoindentation experimental process, and obtain the micromechanical properties of each system.

[0040] Micromechanical properties include hardness, elastic constant, and stress-strain curve under load.

[0041] Specifically: for the stable configuration obtained in step S1, by setting different parameters such as load and loading / unloading rate, nanoindentation simulation is performed using classical molecular dynamics to obtain micromechanical performance parameters such as hardness, elastic modulus, load-displacement curve and stress-strain curve.

[0042] S3. Based on the micromechanical properties obtained in step S2, and combined with the dynamic information of the internal structural changes of the system, establish the correspondence between the micromechanical properties and the microstructure; the dynamic information includes dislocations, phase transitions, and stress field distribution.

[0043] Specifically, based on the obtained micromechanical properties of each system, combined with the dynamic information such as dislocations, phase transitions, and stress field distribution that cause changes in the internal structure of the system, and combined with chemical short-range order, the influence of irradiation defects on its micromechanical properties is revealed in depth at the atomic level.

[0044] This embodiment employs classical molecular dynamics methods combined with Monte Carlo methods to perform high-throughput screening of stable configurations with typical absences in the system architecture. Based on the characteristics of nanoindentation experiments, the micromechanical properties of the system are calculated, providing a simulation method for studying the micromechanical properties of in-pile zirconium alloys.

[0045] This embodiment establishes a corresponding physical model based on parameters such as the indenter of the nanoindenter. Based on classical molecular dynamics simulation methods, it more closely simulates the correspondence between changes in the microstructure and mechanical properties of materials in nanoindentation micromechanical experiments.

[0046] Example 2:

[0047] A system for simulating the micromechanical effects of irradiation defects on Zr-Nb alloys, comprising:

[0048] The acquisition module is used to acquire Zr-Nb alloys containing typical irradiation defects;

[0049] The kinetic analysis module is used to perform classical molecular dynamics analysis to obtain stable configurations of Zr-Nb alloys with typical irradiation defects;

[0050] The simulation module is used to calculate the micromechanical properties of the simulated nanoindentation experiment process and obtain the micromechanical properties of each system.

[0051] The storage module is used to store the correspondence between microscopic mechanical properties and microstructures;

[0052] The display module is electrically connected to the acquisition module, dynamic analysis module, simulation module, and storage module, and is used to display the information from the acquisition module, dynamic analysis module, simulation module, and storage module.

[0053] Example 3:

[0054] An electronic device includes a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to implement a simulation method for the micromechanical effects of irradiation defects on Zr-Nb alloys as described in Example 1.

[0055] Example 4:

[0056] A computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements a method for simulating the micromechanical effects of irradiation defects on Zr-Nb alloys as described in Example 1.

[0057] The specific embodiments described above further illustrate the purpose, technical solution, and beneficial effects of the present invention. It should be understood that the above description is only a specific embodiment of the present invention and is not intended to limit the scope of protection of the present invention. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of the present invention should be included within the scope of protection of the present invention.

Claims

1. A simulation method of the effect of irradiation defects on the micromechanics of Zr-Nb alloys, characterized in that, The method comprises the following steps: S1, obtaining a Zr-Nb alloy containing typical irradiation defects, and performing high-throughput screening on the Zr-Nb alloy containing typical defects by using a classical molecular dynamics combined with a Monte Carlo method, i.e., seeking for an energy optimal point by using a classical molecular dynamics simulation combined with a Monte Carlo algorithm to perform high-throughput screening on the Zr-Nb alloy containing typical defects, and obtaining a stable configuration; S2, performing micro-mechanical property calculation of a simulated nano-indentation experiment process on the stable configuration obtained in step S1, and obtaining micro-mechanical properties of each system; S3, based on the micro-mechanical properties obtained in step S2, combining dynamic information of internal organization changes, and establishing a corresponding relationship between micro-mechanical properties and microstructures.

2. The method of simulating the effect of irradiation defects on the micromechanics of Zr-Nb alloys according to claim 1, characterized in that, In step S1, the classical molecular dynamics combined with the Monte Carlo method is used to perform high-throughput screening on the Zr-Nb alloy containing typical defects, and a stable configuration is obtained.

3. The simulation method for the micromechanical effects of irradiation defects on Zr-Nb alloys according to claim 1, characterized in that, In step S1, the irradiation defects include point defects, defect clusters and dislocation loops.

4. The method of claim 1, wherein the Zr-Nb alloy is irradiated with a neutron flux of 1.0 x 1021 neutrons / cm2. In step S2, the micro-mechanical properties include hardness, elastic constant and loading stress-strain curve.

5. The method of claim 1, wherein the Zr-Nb alloy is irradiated with a neutron flux of 1.0 x 1021 neutrons / cm2. In step S3, the dynamic information includes dislocation, phase transition and stress field distribution.

6. The method of simulation of the effect of irradiation defects on the micromechanics of Zr-Nb alloys according to any one of claims 1-5, characterized in that, In step S3, a chemical short program is further combined to reveal the influence of irradiation defects on the micro-mechanical properties of the Zr-Nb alloy from the atomic level.

7. A system for simulating the effect of irradiation defects on the micromechanics of Zr-Nb alloys, characterized by, It comprises: An acquisition module is configured to obtain a Zr-Nb alloy containing typical irradiation defects, and perform high-throughput screening on the Zr-Nb alloy containing typical defects by using a classical molecular dynamics combined with a Monte Carlo method, i.e., seeking for an energy optimal point by using a classical molecular dynamics simulation combined with a Monte Carlo algorithm to perform high-throughput screening on the Zr-Nb alloy containing typical defects, and obtain a stable configuration; A dynamic analysis module is configured to perform classical molecular dynamics analysis to obtain a stable configuration of the Zr-Nb alloy containing typical irradiation defects; A simulation module is configured to perform micro-mechanical property calculation of a simulated nano-indentation experiment process, and obtain micro-mechanical properties of each system; A storage module is configured to store the corresponding relationship between micro-mechanical properties and microstructures.

8. The system of claim 7, wherein, It further comprises: A display module is electrically connected with the acquisition module, the dynamic analysis module, the simulation module and the storage module, and is configured to display information of the acquisition module, the dynamic analysis module, the simulation module and the storage module.

9. An electronic device comprising a memory and a processor, said memory having stored thereon a computer program, characterized in that, The processor executes the computer program to implement the simulation method of the influence of irradiation defects on the micro-mechanical properties of the Zr-Nb alloy according to any one of claims 1-6.

10. A computer-readable storage medium having stored thereon a computer program, characterized in that, The computer program is executed by the processor to implement the simulation method of the influence of irradiation defects on the micro-mechanical properties of the Zr-Nb alloy according to any one of claims 1-6.

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