Method and system for simulating the process of irradiation defect generation

Abstract

A simulation method for the generation process of irradiation defects includes: determining the energy spectrum of primary detached atoms generated by high-energy particle irradiation in a simulation system; obtaining the generation probability of primary detached atoms of different energies, and repeatedly sampling primary detached atoms based on the probability to obtain a large number of primary detached atoms; using high-throughput computational simulation technology, and concurrently carrying out simulation calculations of the cascade collision process caused by a large number of primary detached atoms in the material system; real-time monitoring of task operations, and timely error identification and correction; using high-throughput defect analysis technology, automatically analyzing and counting the number of generated defects and cluster categories; after the size distribution of surviving initial damage defects reaches a continuous standard, stopping the sampling of primary detached atoms and the cascade collision simulation, and then statistically analyzing to obtain initial defect information such as the number of defect peaks, survival rate, and size distribution. This method can efficiently and accurately obtain information such as the detached peak of the defect and the survival state of the irradiated defect.

Description

Technical Field

[0001] The present invention relates to the field of computer simulation, and in particular to a simulation method and system for a radiation defect generation process. Background Art

[0002] Reactor structural materials are exposed to radiation from radiation sources for a long time. The radiation sources release a large number of high-energy particles. These high-energy particles have very high energy. The released high-energy particles collide with atoms in the reactor structural materials, and the high-energy particles transfer energy to the atoms.

[0003] When the energy gained by an atom exceeds the delocalization threshold energy, it will break away from the constraints of the lattice, delocalize, and transform into a primary delocalized atom. The primary delocalized atom continues to collide with the next atom, which may cause the next atom to delocalize and continue to collide with other atoms until the energy gained by the atom through the collision is lower than the delocalization threshold energy. The collision will stop. This series of collisions triggered by the primary delocalized atom is called a cascade collision. The delocalization of atoms during the cascade collision causes the structure of the material at the atomic scale to change, causing a series of irradiation defects in the material, affecting the performance of the reactor structural material.

[0004] The generation of irradiation defects is closely related to the energy of primary detached atoms. In the prior art, several primary detached atoms (PKA) with specific energies (e.g., 1keV, 10keV, 20keV, ..., 200keV) and specific directions (

[100] ,

[110] ,

[135] , etc.) are usually selected artificially to simulate the cascade collision process caused by primary detached atoms. On this basis, the cascade collision results caused by these specific energy primary detached atoms are statistically analyzed, and the overall cascade collision results caused by all primary detached atoms are derived through mathematical models to obtain the survival rate of irradiation defects.

[0005] However, there are many problems with this method: First, the number of defects generated by low-energy primary detached atoms is higher than the derivation result of the mathematical model, which leads to unreasonable phenomena, that is, the defect survival rate is greater than 100%; second, the computing resources required to simulate the cascade collision process of high-energy primary detached atoms far exceed those of low-energy primary detached atoms, but in order to ensure the correctness of the simulation and reduce random errors, it is necessary to simulate the cascade collision of high-energy primary detached atoms multiple times, which requires more computing resources; third, although the energy spectrum of primary detached atoms in reactor structural materials is very wide, the average primary detached atom energy of the primary detached atom energy spectrum is very low. In fact, most irradiation defects come from the cascade collision process caused by low-energy primary detached atoms, while high-energy primary detached atoms mainly affect the cluster size distribution of irradiation defects. Fourth, the selection of different primary detached atom energy sets and weight distribution methods will have a greater impact on the simulation results. Using the simulation results of primary detached atoms with limited specific energies to replace the results caused by all primary detached atoms will lead to larger errors. Summary of the invention

[0006] According to one aspect of the present invention, a method for simulating the process of generating irradiation defects is provided, wherein the irradiation defects are generated by the generation of primary dislocated atoms in the material under the irradiation of the irradiation source, and the primary dislocated atoms cause the dislocation of other atoms in the material, and trigger cascade collisions of atoms in the material, and the method is characterized in that: a simulated irradiation source and a simulated material are constructed, wherein the simulated irradiation source is used to simulate the irradiation source, and the simulated material is used to simulate the material; primary dislocated atoms of the simulated material are generated; and the cascade collision process caused by the primary dislocated atoms is simulated; wherein the step of generating the primary dislocated atoms of the simulated material comprises: determining the energy spectrum of the primary dislocated atoms of the simulated material under the action of the simulated irradiation source; obtaining the probability of generating primary dislocated atoms of different energies in the energy spectrum of the primary dislocated atoms, and extracting the primary dislocated atoms according to the probability; repeatedly performing the extraction multiple times to obtain multiple primary dislocated atoms; and simulating the cascade collision process caused by the primary dislocated atoms comprises: performing calculations on multiple primary dislocated atoms in parallel, and batch simulating the cascade collision process caused by multiple primary dislocated atoms.

[0007] According to another aspect of the present invention, a simulation system is provided, comprising: a sampling module for randomly sampling a plurality of primary dislocated atoms from the energy spectrum of primary dislocated atoms; a calculation module for simultaneously calculating the cascade collision processes caused by the plurality of primary dislocated atoms, and batch simulating the cascade collision processes caused by the plurality of primary dislocated atoms; a data processing module for processing the results of the cascade collision processes and establishing a database; the system is used to execute the simulation method of the irradiation defect generation process provided in any embodiment of the present invention.

[0008] The embodiment of the present invention combines the sampling of primary off-site atom energy spectrum with parallel batch calculation. Starting from the sampling of primary off-site atom energy spectrum, the process of cascade collision caused by randomly generating different primary off-site atoms is simulated by parallel batch calculation, and the generation process of irradiation defects and important parameters such as defect survival rate and initial defect size distribution are obtained on this basis. The method can directly obtain the off-site peak and the number of surviving defects of irradiation defects, avoiding the phenomenon that the defect survival rate is greater than 100% caused by the method of mathematical model derivation; secondly, the method is closer to the real process of high-energy particle irradiation-induced defects in reactor structural materials, and low-energy primary off-site atoms are extracted with high probability to simulate cascade collisions, weakening the influence of cascade collisions caused by high-energy primary off-site atoms on the overall results, and avoiding the waste of computing resources; furthermore, the method avoids the error caused by artificially setting the direction of primary off-site atoms by randomly selecting the direction of primary off-site atoms, and is closer to the existence form of real primary off-site atoms. This method improves the commonly used research methods of the radiation defect generation process and provides a simulation system that realizes the process from the input of the primary off-situ atomic energy spectrum to the output of the radiation-induced defect generation information. It can not only greatly reduce the number of human interventions in the simulation process, but also link the radiation field with material simulation calculations, which helps to achieve more efficient simulation of the radiation defect generation process. It can provide technical and data support for the exploration of material radiation damage mechanisms and the simulation of the long-term evolution behavior of radiation-induced microscopic defects. BRIEF DESCRIPTION OF THE DRAWINGS

[0009] In order to more clearly illustrate the technical solutions of the embodiments of the present invention, the following briefly introduces the drawings required for use in the embodiments or the description of the prior art. Obviously, the drawings described below are some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative work.

[0010] Figure 1 A schematic diagram of a material provided in an embodiment of the present invention generating radiation defects under the irradiation of a radiation source;

[0011] Figure 2 A schematic diagram of a cascade collision process provided by an embodiment of the present invention;

[0012] Figure 3 A schematic diagram of a cascade collision space provided by an embodiment of the present invention;

[0013] Figure 4 A schematic diagram of performing batch simulation calculations in parallel provided by an embodiment of the present invention;

[0014] Figure 5 A schematic diagram of a simulation system provided by an embodiment of the present invention. DETAILED DESCRIPTION

[0015] In order to make the purpose, technical solution and advantages of the embodiments of the present invention clearer, the technical solution in the embodiments of the present invention will be clearly and completely described below in conjunction with the drawings in the embodiments of the present invention. Obviously, the described embodiments are part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0016] In the following detailed description, for ease of explanation, numerous specific details are set forth in order to provide a thorough understanding of the embodiments of the present disclosure. However, it will be apparent that one or more embodiments may be practiced without these specific details.

[0017] Unless otherwise defined, technical or scientific terms used in this application should have the common meanings understood by persons having ordinary skills in the field to which this application belongs.

[0018] Figure 1 A schematic diagram of a material provided in an embodiment of the present invention generating radiation defects under the irradiation of a radiation source.

[0019] The radiation source 11 continuously releases high-energy particles. The present invention does not limit the specific type of the radiation source 11. The radiation source 11 can be any type as long as it can release high-energy particles. For example, the high-energy particles can be neutrons, and the radiation source 11 can be the core of a reactor, or an accelerator, etc.

[0020] There are a large number of atoms 121 in the material 12. The specific type of the material 12 is not limited in the present invention. The material 12 can be a reactor structural material or other materials under the irradiation of high-energy particles. After the material 12 receives the high-energy particles released by the irradiation source 11, the high-energy particles collide with the atoms 121. Because the high-energy particles released by the irradiation source 11 have high energy, after the collision, the high-energy particles transfer the energy they carry to the atoms 121, causing the atoms 121 to leave their original positions. The departure of the atoms 121 from their original positions will destroy the original regular structure of the material 12, resulting in irradiation defects and affecting the performance of the material 12.

[0021] Figure 2A schematic diagram of a primary knock-on atom triggering a cascade collision provided in an embodiment of the present invention, wherein the high-energy particle 21 is a high-energy particle released by the irradiation source 11, and the high-energy particle 21 has very high energy. The high-energy particle 21 collides with the atom 221 along the direction of motion, and the high-energy particle 21 transfers energy to the atom 221 through the collision, and the atom 221 obtains energy. Before the collision, the atom 221 is bound by the lattice. When the energy obtained by the atom 221 exceeds a certain value, that is, the knock-off threshold energy, the atom 221 can break away from this bondage, leave the lattice where the atom 221 is located, and become a primary knock-on atom (English name is Primary Knock-on Atom, English abbreviation is PKA). After the atom 221 leaves the lattice, it can collide with the atom 222 along the direction of motion. If the energy obtained by the atom 222 through the collision is higher than the knock-off threshold energy, the atom 222 can also break away from the lattice where it is located and collide with the atom 223 along the direction of motion. This collision will continue to occur until the energy obtained by the atom is lower than the knock-off threshold energy. This series of collision processes is the cascade collision caused by the primary dislocated atoms. In the cascade collision process, atoms will leave their lattices. After leaving the lattices, atoms may stay in the gaps between the lattices to form interstitial atoms, leaving vacancies in the lattices, that is, forming Frenkel defect pairs, which will produce irradiation defects and cause changes in the microstructure of the material. When this microstructural change accumulates to a certain extent, it will be manifested in the macroscopic view, affecting the performance of the material.

[0022] In some embodiments, the method of simulating the above-mentioned radiation defect generation process includes:

[0023] A simulated radiation source and a simulated material are constructed. The simulated radiation source is used to simulate the radiation source 11, and the simulated material is used to simulate the material 12. The simulated radiation source is a code generated in a computer according to the properties of the radiation source 11. The simulated radiation source does not need to reflect all the properties of the radiation source 11. It only needs to reflect the properties of the radiation source 11 required in the simulation method provided by the present invention. Specifically, the simulated radiation source can be a specific processing method for specific data.

[0024] Similarly, the simulation material is a code generated in a computer based on the properties of the material 12. The simulation material does not need to reflect all the properties of the material 12. It only needs to reflect the properties of the material 12 required in the simulation method provided by the present invention. Specifically, the simulation material can be a specific processing method for specific data.

[0025] Generate primary ionized atoms of simulated materials, specifically: determine the primary ionized atom energy spectrum of the simulated material under the action of a simulated radiation source, obtain the probability of generating primary ionized atoms of different energies in the primary ionized atom energy spectrum, extract primary ionized atoms according to the probability, repeat the extraction multiple times, and obtain multiple primary ionized atoms.

[0026] In the present invention, primary detached atoms are extracted according to the probability of occurrence of primary detached atoms of different energies recorded in the primary detached atom energy spectrum. This sampling method is closer to the actual situation. Through probability extraction, the influence of artificial selection of primary detached atoms of specific energy on the simulation results is avoided. In the present invention, multiple repeated extractions are carried out to obtain a large number of primary detached atoms, which can reduce the accidental errors of extraction, make the number of simulated samples large enough, and can more accurately reflect the process of irradiation defect generation. Moreover, random extraction can avoid the waste of computing resources by artificially selecting high-energy primary detached atoms, making the allocation of computing resources more reasonable. Through the above method of obtaining primary detached atoms, a large number of primary detached atoms can be quickly obtained, creating conditions for simultaneously calculating the cascade collision process caused by multiple primary detached atoms in the subsequent process.

[0027] The cascade collision process caused by primary de-situated atoms is simulated. Specifically, the cascade collision processes caused by multiple primary de-situated atoms are calculated simultaneously, and the cascade collision processes caused by multiple primary de-situated atoms are simulated in batches.

[0028] Due to the extraction of a large number of primary off-position atoms, the cascade collision process caused by these large amounts of primary off-position atoms is calculated simultaneously, and the cascade collision process is simulated in batches. The reason why the present invention can be simulated in parallel and in batches is that in the primary off-position atoms obtained by sampling, low-energy primary off-position atoms account for a high proportion, and low-energy primary off-position atoms are simulated, and it is not necessary to consume too much computing resources, and these saved computing resources can be used to simulate more cascade collision processes simultaneously. Therefore, although the cascade collision process caused by a large amount of primary off-position atoms needs to be simulated in the present invention, high efficiency can still be maintained.

[0029] In certain embodiments, high-throughput computing techniques are used to simultaneously compute the cascade collision processes initiated by a large number of primary ex-situ atoms, thereby simulating the cascade collision processes in batches.

[0030] In some embodiments, determining the primary off-atoms energy spectrum of the simulated material under the action of the simulated radiation source includes: determining the high-energy particle energy spectrum of the simulated radiation source; calculating the primary off-atoms energy spectrum of the simulated material according to the high-energy particle energy spectrum; processing the primary off-atoms energy spectrum so that the primary off-atoms energy spectrum includes the probability of generating primary off-atoms with energy higher than the off-threshold energy. The primary off-atoms energy spectrum can include the probability of generating primary off-atoms with energy higher than the off-threshold energy by discarding the energy spectrum data below the off-threshold energy in the primary off-atoms energy spectrum and performing probability normalization on the energy spectrum data above the off-threshold energy.

[0031] Since primary ionized atoms are generated by high-energy particle collisions, the energy of primary ionized atoms is closely related to the energy of high-energy particles. Therefore, the primary ionized atom energy spectrum of material 12 can be calculated based on the high-energy particle energy spectrum of irradiation source 11. Specifically, computing software, such as SPECTRA-PKA, can be used to calculate the primary ionized atom energy spectrum of the simulated material based on the high-energy particle energy spectrum.

[0032] Since the cascade collision process caused by primary detached atoms needs to be simulated, and an atom can only become a primary detached atom when its energy is higher than the detachment threshold energy, in some embodiments, in order to ensure that the atoms sampled from the energy spectrum of primary detached atoms are all primary detached atoms, only the part of the energy spectrum of primary detached atoms above the detachment threshold energy is retained, and the part of the energy spectrum of primary detached atoms above the detachment threshold energy is processed to record the probability of generating primary detached atoms of different energies, so as to facilitate sampling according to probability.

[0033] In some embodiments, multiple energy intervals are obtained according to the maximum and minimum energies of the multiple primary decomposed atoms, and the multiple primary decomposed atoms are grouped according to the energy intervals in which their energies are located, and each primary decomposed atom corresponds to an energy interval.

[0034] The energy distribution range of the sampled primary dissociated atoms is relatively wide and the energies are uneven, so the energy distribution range of the sampled primary dissociated atoms is divided into multiple energy intervals. For example, when the lowest energy of the sampled primary dissociated atoms is 0.1keV and the highest energy is 150keV, the energy distribution range can be divided into 0.1-20keV, 20-50keV, 50-80keV, 80-150keV, etc. Of course, the specific division method of the energy interval in the present invention is not limited to this. In some embodiments, this segmentation can also be performed according to the crystal structure and the alloy composition.

[0035] In some embodiments, after the step of generating primary dissociated atoms of simulated material and before starting the step of simulating the cascade collision process caused by the primary dissociated atoms, the movement direction of the primary dissociated atoms is randomly set to reduce the error caused by artificially setting a specific direction.

[0036] In some embodiments, the number of primary delocalized atoms extracted may be 10 4 Of course, under the condition of sufficient computing resources, the number of extracted primary delocalized atoms can be higher, and under the condition of insufficient computing resources, the number of extracted primary delocalized atoms can be appropriately reduced.

[0037] In some embodiments, the energy loss caused by the influence of electrons on primary delocalized atoms is further considered. The Stopping and Range of Ions in Matter (SRIM) software can be used to calculate the energy lost by primary delocalized atoms due to the influence of electrons, and this part of energy can be deducted from the energy of the primary delocalized atoms to achieve the correction of the energy of the primary delocalized atoms, making the simulation process more accurate.

[0038] In certain embodiments, simulating the cascade collision process caused by multiple primary de-placed atoms includes: constructing multiple cascade collision spaces, in which cascade collisions occur, and each energy interval corresponds to a cascade collision space of a predetermined size; according to the energy interval in which the energy of the primary de-placed atoms lies, each primary de-placed atom is placed in a cascade collision space of corresponding size to simulate the cascade collision.

[0039] Reference Figure 3 , a cascade collision space 30 is constructed through simulation calculation, and the cascade collision space 30 can be used as a space for simulating the cascade collision process caused by primary delocalized atoms.

[0040] The cascade collision space 30 has a certain size, and the size of the cascade collision space 30 can be determined according to the divided energy intervals. The energy intervals with higher energy correspond to the cascade collision space 30 with a larger size, and the energy intervals with lower energy correspond to the cascade collision space 30 with a smaller size. The primary de-situated atoms located in the higher energy intervals simulate cascade collisions in the cascade collision space 30 with a larger size, and the primary de-situated atoms located in the lower energy intervals simulate cascade collisions in the cascade collision space 30 with a smaller size, so as to reasonably allocate computing resources.

[0041] The cascade collision space 30 is simulated with lattice atoms 31. The primary delocalized atoms induce cascade collisions in the lattice atoms 31. The properties of the lattice atoms 31 correspond to the properties of the material 12. Figure 3 The lattice atoms 31 are merely presented schematically, and the number of the lattice atoms 31 is not limited.

[0042] In some embodiments, the lattice atoms 31 may be processed to make the lattice atoms 31 more evenly distributed, and the processing method may be a special quasi-random structure (SQS) method.

[0043] In some embodiments, the cascade collision space 30 may be processed to make the energy in the cascade collision space 30 reach a minimum state to reduce interference with the simulated cascade collision result. The processing method may be relaxation.

[0044] In some embodiments, the number of cascade collision spaces 30 may be the same as the number of extracted primary ex-situ atoms to avoid wasting computational resources.

[0045] In some embodiments, the number of computing nodes required to simulate the cascade collision process in the cascade collision space 30 can be determined according to the size of the cascade collision space 30. In a large-sized cascade collision space 30, it is necessary to simulate the cascade collision caused by higher-energy primary delocalized atoms. Since the cascade collision process caused by high-energy primary delocalized atoms is more complicated, more computing nodes need to be allocated, while a small-sized cascade collision space 30 can be allocated with fewer computing nodes to reasonably allocate computing resources.

[0046] In some embodiments, the simulation time may also be set so that the lattice atoms 31 can reach a stable state after the cascade collision process in the cascade collision space 30 is completed.

[0047] The cascade collision process will last for a period of time, during which time, related recombination occurs between defects, and the defects generated by the cascade collision are continuously annihilated. As time goes on, the related recombination process between defects is completed, and a relatively stable defect survival state is reached. When this state is reached, the irradiated defects that remain are irradiated survival defects. Therefore, it is necessary to set sufficient time so that the inside of the cascade collision space 30 can reach a stable state before terminating the simulation of the cascade collision process caused by the primary dislocated atoms in the cascade collision space 30.

[0048] Figure 4 A schematic diagram of a batch simulation calculation provided by an embodiment of the present invention. The random sampling module 401 extracts a plurality of primary detached atoms 402 according to the primary detached atom energy spectrum. The number of the plurality of primary detached atoms 402 may be 10 3 , 10 4 , 10 5 , or values ​​between these values, and values ​​greater than 10 can be obtained if computing resources permit. 5 The primary off-position atoms 402 are used to simulate the cascade collision process at the same time, so that the simulation result is more accurate. It can be understood that the present invention is to simulate as many cascade collision processes as possible, rather than just simulating a few, dozens, or hundreds of cascade collision processes at the same time. After processing a plurality of primary off-position atoms 402, the plurality of primary off-position atoms 402 are placed in the cascade collision space 403 corresponding thereto to simulate the cascade collision process. The calculation of the cascade collision process caused by the plurality of primary off-position atoms 402 is carried out simultaneously, and the cascade collision process is simulated in parallel and in batches. Of course, the parallel and batch simulation in the present invention is not limited to simulating the cascade collision process caused by all primary off-position atoms 402 only by one batch, and the batches can be reasonably divided according to the actual sampling quantity and computing resources to complete the simulation of all sampled primary off-position atoms.

[0049] The data processing module 404 performs data processing on the output results of the multiple cascade collision spaces 403. The results of the cascade collision process caused by the simulated primary dislocated atoms are output, and the irradiation defect quantity analysis and irradiation defect cluster analysis are performed on the results to obtain analysis results.

[0050] In some embodiments, data processing includes performing radiation defect quantity analysis and radiation defect cluster analysis on the results to obtain analysis results.

[0051] In some embodiments, the data processing process can be performed by processing multiple data at the same time and performing batch analysis. In some embodiments, the data processing process can be performed by using high-throughput computing technology.

[0052] In some embodiments, by setting boundary conditions, the results that exceed the boundary conditions are regarded as invalid results and are removed from the results.

[0053] In some embodiments, the interval of the output results is adjusted to output the results at the moment when the number of dislocated atoms generated by the cascade collision is the largest. After the cascade collision ends, since the energy has not been completely released, the atoms will continue to move and may re-enter the vacancies in the lattice to recombine the generated defects. Therefore, after the number of irradiation defects reaches the maximum value, it decreases as the defects recombine and eventually reaches a stable state. In this process, there is a moment when the number of irradiation defects is the largest. This moment corresponds to the maximum number of irradiation defects. The maximum number of irradiation defects is of great significance to the subsequent research on irradiation defects. Therefore, it is necessary to adjust the interval of the output results so that the results can be output when the number of irradiation defects reaches the peak, so as to prevent the maximum number of irradiation defects from being lost in the interval of the output results. The peak moment refers to the moment when the number of irradiation defects is the largest during the cascade collision process.

[0054] In some embodiments, the defect survival morphology is analyzed and the results of the defect survival morphology analysis are fed back to the sampling process, and whether to continue the primary off-site atom sampling is determined based on the smoothness of the surviving initial damage defect size distribution contained in the results of the defect survival morphology analysis.

[0055] In some embodiments, the irradiation defect quantity analysis includes: determining the maximum number of irradiation defects and the number of surviving irradiation defects when the irradiation defects reach a stable state, and calculating the irradiation defect survival rate. The irradiation defect quantity analysis can be performed using the Wigner-Seitz (WS) method.

[0056] In some embodiments, the radiation defect cluster analysis includes: calculating the radiation defect clustering ratio according to the last frame of the result, and the radiation defect cluster analysis can be performed based on the Wigner-Seitz analysis using the Cluster-analysis method.

[0057] In some embodiments, the analysis results of the cascade collision process caused by the primary dislocated atoms in the same energy interval are summarized to establish an irradiation defect database corresponding to the same energy interval.

[0058] In some embodiments, a statistical analysis is performed on the radiation defect database corresponding to each energy interval to obtain the radiation defect survival rate and the radiation defect clustering fraction under the primary off-situ atomic energy spectrum.

[0059] Based on the above content, the method provided by the embodiment of the present invention is summarized as follows:

[0060] A simulation method for the generation process of irradiation defects. After high-energy particles are incident, they collide with lattice atoms in the material and transfer energy to the lattice atoms. Once the transferred energy is higher than its delocalization threshold energy, the atom will leave the lattice position and become a primary delocalized atom. The primary delocalized atom with sufficient energy will continue to interact with other neighboring atoms, thereby inducing cascade collisions, generating a large number of irradiation defects in the material and affecting the microstructure evolution and macroscopic properties of the material; generating primary delocalized atoms in the simulation system; calculating the cascade collision process caused by the primary delocalized atoms in the material;

[0061] The step of generating primary de-located atoms includes: determining the energy spectrum of primary de-located atoms generated by high-energy particle irradiation in the simulation system; normalizing the energy spectrum above the de-located threshold energy, and obtaining the generation probability of primary de-located atoms of different energies, and then performing probability sampling on the primary de-located atoms; repeating the sampling of primary de-located atoms to obtain a large number of primary de-located atoms;

[0062] The cascade collision process caused by primary off-site atoms includes: using high-throughput computational simulation technology to intelligently construct a simulated material system and size according to the energy of primary off-site atoms, optimize the configuration of computing resources, and after randomly setting the movement direction of primary off-site atoms, conduct a large number of simulation calculations of the cascade collision process caused by primary off-site atoms in the material system; real-time monitoring of task operations, and timely error identification and correction; using high-throughput defect analysis technology to automatically analyze and count the number of defects and cluster categories; after the size distribution of surviving initial damage defects reaches the continuous standard, stop the sampling of primary off-site atoms and the cascade collision simulation, and then perform statistical analysis to obtain the initial defect information such as the peak number of defects, survival rate, size distribution, etc.

[0063] This method combines primary off-site atomic energy spectra, cascade collision simulation and high-throughput simulation computing technology. Compared with the traditional irradiation defect generation simulation process, it reduces human intervention in the simulation process and the tedious work of cascade collision simulation under high-energy conditions, and is closer to the actual generation process of irradiation defects. Based on high-throughput simulation technology, it can efficiently and accurately obtain information such as the off-site peak of the defect and the survival status of the irradiation defect, avoiding the occurrence of non-physical phenomena such as the defect survival rate greater than 100% caused by the use of mathematical model derivation, which is helpful to realize cross-scale information transmission of defect generation behavior. Figure 5 A system provided in an embodiment of the present invention is used to simulate the process of generating radiation defects.

[0064] The simulation system 50 includes a sampling module 501 , a calculation module 502 , and a data processing module 503 .

[0065] The sampling module 501 is used to automatically identify and process the primary off-site atom energy spectrum, and randomly extract primary off-site atoms from the primary off-site atom energy spectrum.

[0066] The calculation module 502 is used to simultaneously calculate the cascade collision process caused by multiple primary de-situated atoms, and batch simulate the cascade collision process caused by multiple primary de-situated atoms.

[0067] The data processing module 503 is used to analyze and process the results of the cascade collision process and establish a database.

[0068] Through the above three modules, the simulation system 50 can be used to execute the method of any embodiment of the present invention.

[0069] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention, rather than to limit it. Although the present invention has been described in detail with reference to the aforementioned embodiments, those skilled in the art should understand that they can still modify the technical solutions described in the aforementioned embodiments, or replace some or all of the technical features therein by equivalents. However, these modifications or replacements do not cause the essence of the corresponding technical solutions to deviate from the scope of the technical solutions described in the embodiments of the present invention.

Claims

1. A method for simulating the process of generating radiation defects, wherein the radiation defects are generated by primary dislocated atoms in a material under the irradiation of high-energy particles released by an irradiation source, and the primary dislocated atoms cause other atoms of the material to be dislocated, thereby inducing cascade collisions of atoms of the material, characterized in that: constructing a simulated radiation source and a simulated material, wherein the simulated radiation source is used to simulate the radiation source, and the simulated material is used to simulate the material; generating primary ex-situ atoms of the simulated material; Simulating the cascade collision process caused by the primary dislocated atoms; wherein, The step of generating primary ex-situ atoms of the simulated material comprises: Determine the primary dissociated atomic energy spectrum of the simulated material under the action of the simulated radiation source; Obtaining the generation probability of the primary detached atoms at different energies in the primary detached atom energy spectrum, and extracting the primary detached atoms according to the probability; Repeating the extraction multiple times to obtain multiple primary delocalized atoms; The steps of simulating the cascade collision process caused by the primary delocalized atoms include: The cascade collision processes caused by the multiple primary de-situated atoms are calculated simultaneously, and the cascade collision processes caused by the multiple primary de-situated atoms are simulated in batches.

2. The method according to claim 1, Features: Wherein, determining the primary off-site atomic energy spectrum of the simulated material under the action of the simulated radiation source comprises: determining an energy spectrum of high-energy particles of the simulated radiation source; Calculating the primary delocalized atomic energy spectrum of the simulated material according to the high-energy particle energy spectrum; The primary dissociated atom energy spectrum is processed so that the primary dissociated atom energy spectrum includes the probability of generating the primary dissociated atom with energy higher than a dissociated threshold energy.

3. The method according to claim 1, characterized in that: According to the maximum and minimum values ​​of the energies of the plurality of primary de-located atoms, a plurality of energy intervals are obtained, and the plurality of primary de-located atoms are grouped according to the energy intervals in which their energies are located, and each primary de-located atom corresponds to one energy interval.

4. The method according to any one of claims 1 to 3, characterized in that: After the step of generating primary off-site atoms of the simulated material and before the step of simulating the cascade collision process caused by the primary off-site atoms, the method further comprises: The movement direction of the primary delocalized atoms is randomly set.

5. The method according to any one of claims 1 to 3, characterized in that: The number of primary delocalized atoms is 10 4 above.

6. The method according to any one of claims 1 to 3, characterized in that: The energy of the primary dissociated atom is corrected by deducting the energy loss caused by the action of electrons on the primary dissociated atom.

7. The method according to claim 1, characterized in that: in, The cascade collision processes caused by the plurality of primary de-situated atoms are calculated simultaneously, and the batch simulation of the cascade collision processes caused by the plurality of primary de-situated atoms comprises: Constructing a plurality of cascade collision spaces, wherein the cascade collision occurs in the cascade collision space, and each energy interval corresponds to the cascade collision space of a predetermined size; According to the energy interval of the energy of the primary de-located atom, each of the primary de-located atoms is placed into the cascade collision space of corresponding size to simulate the cascade collision.

8. The method according to claim 7, characterized in that: in, Constructing multiple cascading collision spaces involves: The lattice atoms in the cascade collision space are processed to make the lattice atoms arranged evenly.

9. The method according to claim 7, characterized in that: in, Building multiple cascading collision spaces also includes: The cascade collision space is processed so that the energy of the cascade collision space reaches a minimum state.

10. The method according to claim 7, characterized in that: The number of the cascade collision spaces is the same as the number of the primary ex-situ atoms.

11. The method according to claim 7, characterized in that: The number of computing nodes for simulating the cascade collision process in the cascade collision space is determined according to the size of the cascade collision space.

12. The method according to claim 8, characterized in that: The simulation time is set so that the lattice atoms can reach a stable state after the cascade collision process in the cascade collision space ends.

13. The method according to claim 1, characterized in that: The result of simulating the cascade collision process caused by the primary dislocated atoms is output, and the result is subjected to irradiation defect quantity analysis and irradiation defect cluster analysis to obtain analysis results.

14. The method according to claim 13, characterized in that: The interval for outputting the results is adjusted so that at least one result can be output at the peak moment of the number of irradiation defects.

15. The method according to claim 13, characterized in that: Boundary conditions are set, and results exceeding the boundary conditions are regarded as invalid results, and the invalid results are removed from the results.

16. The method according to claim 13, characterized in that: in, The quantitative analysis of irradiation defects includes: The maximum number of irradiation defects and the number of surviving irradiation defects when the irradiation defects reach a stable state are determined, and the irradiation defect survival rate is calculated.

17. The method according to claim 16, characterized in that: in, Irradiation defect cluster analysis includes: Based on the last frame of the results, the irradiation defect clustering fraction is calculated.

18. The method according to claim 17, characterized in that: The analysis results of the cascade collision process caused by the primary dislocated atoms in the same energy interval are summarized to establish an irradiation defect database corresponding to the same energy interval.

19. The method according to claim 18, characterized in that: The radiation defect database corresponding to each energy interval is statistically analyzed to obtain the radiation defect survival rate and the radiation defect clustering ratio under the primary off-site atomic energy spectrum.

20. A simulation system, characterized in that: include: A sampling module, used for randomly sampling a plurality of primary dissociated atoms from the primary dissociated atom energy spectrum; A calculation module, used for simultaneously calculating the cascade collision process caused by the plurality of primary de-situated atoms, and batch simulating the cascade collision process caused by the plurality of primary de-situated atoms; A data processing module, used for processing the results of the cascade collision process and establishing a database; The system is used to execute the method according to any one of claims 1-19.

Images