Method and device for determining irradiation cascade range of close-packed hexagonal crystals and storage medium

Abstract

The invention discloses a close-packed hexagonal crystal irradiation cascade range determination method and device and a storage medium, relates to the technical field of cascade range calibration, and mainly aims to improve the determination efficiency and the determination accuracy of the close-packed hexagonal crystal irradiation cascade range. The method comprises the following steps: in response to a determination signal of an irradiation cascade range of a to-be-detected close-packed hexagonal crystal, simulating an irradiation process of the to-be-detected close-packed hexagonal crystal, and in the simulation process, acquiring off-location cascade process data of cascade collision of atoms in the to-be-detected close-packed hexagonal crystal when irradiated by incident particles; based on the off-location cascade process data, determining an off-location cascade process diagram of the to-be-detected close-packed hexagonal crystals; performing coarse calibration of the cascade range on the off-location cascade process chart by using a preset calibration algorithm to obtain an initial cascade range; and determining the atomic energy difference between the atoms in the initial cascade range, and determining the cascade range of the close-packed hexagonal crystals to be detected in the initial cascade range based on the atomic energy difference.

Description

Technical Field

[0001] The invention relates to the technical field of cascade range calibration, and in particular to a method, a device and a storage medium for determining an irradiation cascade range of a close-packed hexagonal crystal. Background Art

[0002] Zirconium alloy is a close-packed hexagonal crystal. Since zirconium alloy has good radiation resistance, mechanical strength and small thermal neutron absorption cross-section at reactor operating temperature, it is widely used as fuel assembly and cladding tube of pressurized water reactor. Therefore, zirconium alloy will also be irradiated by the radiation source. In order to ensure the safety of pressurized water reactors, or to design better reactors and fusion reactors, it is necessary to determine the radiation damage caused to zirconium alloy during the irradiation process. The premise of determining the radiation damage is to determine the irradiation cascade range of the zirconium alloy.

[0003] At present, the irradiation cascade range of close-packed hexagonal crystals is usually estimated manually. However, this method requires the staff to consult a large amount of information in advance to understand the cascade characteristics of close-packed hexagonal crystals under different irradiation conditions, resulting in low efficiency in determining the irradiation cascade. At the same time, the manual estimation method is greatly affected by human subjectivity, which will lead to low accuracy in determining the cascade range. Summary of the invention

[0004] The present invention provides a method, device and storage medium for determining the irradiation cascade range of a close-packed hexagonal crystal, which are mainly capable of improving the determination efficiency and determination accuracy of the irradiation cascade range of a close-packed hexagonal crystal.

[0005] According to a first aspect of the present invention, there is provided a method for determining an irradiation cascade range of a close-packed hexagonal crystal, comprising:

[0006] In response to a determination signal of an irradiation cascade range of an irradiated close-packed hexagonal crystal to be detected, simulating an irradiation process of the close-packed hexagonal crystal to be detected, and obtaining, during the simulation process, off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles;

[0007] Based on the off-site cascade process data, determining an off-site cascade process diagram of the close-packed hexagonal crystal to be detected;

[0008] Using a preset calibration algorithm to roughly calibrate the cascade range of the off-site cascade process diagram, and obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected;

[0009] The atomic energy differences between the atoms in the initial cascade range are determined, and based on the atomic energy differences, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

[0010] Optionally, the obtaining of the off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles comprises:

[0011] Acquiring crystal property information and atomic arrangement information of the close-packed hexagonal crystal to be detected, and acquiring incident property information when the incident particles irradiate the close-packed hexagonal crystal to be detected;

[0012] Based on the crystal property information and the atomic arrangement information, a close-packed hexagonal crystal model of the close-packed hexagonal crystal to be detected is constructed using a preset model construction software;

[0013] Determining instantaneous velocity and external force data applied to atoms in the close-packed hexagonal crystal model based on the incident property information of the incident particles;

[0014] Based on the instantaneous velocity, external force data, and close-packed hexagonal crystal model, the irradiation process of the close-packed hexagonal crystal to be tested is simulated using preset simulation software, and during the simulation process, the real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom in the close-packed hexagonal crystal model during the entire irradiation process are obtained, and the real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data are determined as the off-site cascade process data.

[0015] Optionally, the method of roughly calibrating the cascade range of the off-site cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected includes:

[0016] Determining a cutoff distance of the close-packed hexagonal crystal to be detected based on the crystal structure of the close-packed hexagonal crystal to be detected;

[0017] Determining neighboring atoms of each atom in the close-packed hexagonal crystal to be detected based on the cutoff distance and the off-site cascade process data;

[0018] Each atom and its corresponding neighboring atom form an atom pair, and determine the common neighbor index of each atom pair;

[0019] Based on the common neighbor index, determining the local structural environment information of each of the atom pairs, and determining the defect structure in each of the local structural environment information;

[0020] Based on the distribution information and density information of the defect structure, a rough calibration of the cascade range is performed in the off-site cascade process diagram to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0021] Optionally, determining the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference includes:

[0022] Determining, within the initial cascade range, incident position information and incident energy information of the incident point when the incident particle irradiates the close-packed hexagonal crystal to be detected, and determining the collision type between the incident particle and atoms in the close-packed hexagonal crystal to be detected;

[0023] During the first collision of the incident particle with the primary atom in the close-packed hexagonal crystal to be detected, determining the primary atomic energy information corresponding to the primary dislocated atom after the first collision based on the incident energy information of the incident particle and the collision type;

[0024] Determining whether the primary atomic energy information is greater than a preset energy threshold;

[0025] If it is greater than the preset energy threshold, in the process of the primary de-situated atom performing a secondary collision on the secondary atom in the close-packed hexagonal crystal to be detected, the secondary atomic energy information of the collided secondary de-situated atom is determined based on the primary atomic energy information and the collision type;

[0026] Determine whether the secondary atomic energy information is greater than a preset energy threshold; if the secondary atomic energy information is less than or equal to the preset energy threshold, determine the secondary atomic position information of the secondary dislocated atom after the collision within the initial cascade range, and determine the secondary atomic position information as the first cascade stop point position information of the close-packed hexagonal crystal to be detected;

[0027] Based on the incident position information of the incident point and the first cascade stop point position information, the cascade range of the to-be-detected close-packed hexagonal crystal is determined within the initial cascade range.

[0028] Optionally, after determining whether the primary atomic energy information is greater than a preset energy threshold, the method further includes:

[0029] If the primary atomic energy information is less than or equal to the preset energy threshold, determining the primary atomic position information of the primary dislocated atom after the collision within the initial cascade range, and determining the primary atomic position information as the second cascade stop point position information of the close-packed hexagonal crystal to be detected;

[0030] Based on the incident position information of the incident point and the position information of the second cascade stop point, determining the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range;

[0031] After determining whether the secondary atomic energy information is greater than a preset energy threshold, the method further includes:

[0032] If the secondary atomic energy information is greater than the preset energy threshold, in the process of the secondary de-located atom performing three collisions on the tertiary atom in the close-packed hexagonal crystal to be detected, the tertiary atomic energy information of the tertiary de-located atom after the collision is determined based on the secondary atomic energy information and the collision type;

[0033] Determine whether the tertiary atomic energy information is greater than a preset energy threshold; if the tertiary atomic energy information is less than or equal to the preset energy threshold, determine the tertiary atomic position information of the tertiary dislocated atom after the collision within the initial cascade range, and determine the tertiary atomic position information as the third cascade stop point position information of the close-packed hexagonal crystal to be detected;

[0034] Based on the incident position information of the incident point and the position information of the third cascade stop point, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

[0035] Optionally, determining the off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data comprises:

[0036] Determine abnormal data in the off-site cascade process data, and remove the abnormal data from the off-site cascade process data to obtain the off-site cascade process data after cleaning, wherein the off-site cascade process data after cleaning includes real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning;

[0037] The real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning are input into a preset image drawing model for image drawing to obtain an off-site cascade process diagram of the close-packed hexagonal crystal to be detected.

[0038] Optionally, the determining abnormal data in the off-site cascade process data includes:

[0039] Taking any type of data in the off-site cascade process data as target off-site cascade process data, and determining the median corresponding to the target off-site cascade process data, and determining a first intermediate value between the minimum value in the target off-site cascade process data and the median, and determining the first intermediate value as a first quartile corresponding to the target off-site cascade process data;

[0040] Determine a second intermediate value between the maximum value in the target off-site cascade process data and the median, and determine the second intermediate value as a third quartile corresponding to the target off-site cascade process data;

[0041] Calculating the distance between the first quartile and the third quartile, and determining the distance as the interquartile range corresponding to the target off-location cascade process data;

[0042] Calculate the abnormality detection lower limit value corresponding to the target off-site cascade process data according to the first quartile and the interquartile range;

[0043] Calculate the abnormality detection upper limit value corresponding to the target off-site cascade process data according to the third quartile and the interquartile range;

[0044] In the target off-site cascade process data, data outside the abnormality detection lower limit value to the abnormality detection upper limit value is determined as abnormal data.

[0045] According to a second aspect of the present invention, there is provided a device for determining an irradiation cascade range of a close-packed hexagonal crystal, comprising:

[0046] an acquisition unit, configured to simulate the irradiation process of the irradiated close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and to acquire, during the simulation process, data of the off-site cascade process of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles;

[0047] A first determining unit is used to determine an off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data;

[0048] A calibration unit, used for roughly calibrating the cascade range of the off-site cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected;

[0049] The second determining unit is used to determine the atomic energy difference between the atoms in the initial cascade range, and determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference.

[0050] According to a third aspect of the present invention, there is provided a computer-readable storage medium having a computer program stored thereon, which, when executed by a processor, implements the above method for determining the irradiation cascade range of a close-packed hexagonal crystal.

[0051] According to a fourth aspect of the present invention, there is provided a computer device comprising a memory, a processor and a computer program stored in the memory and executable on the processor, wherein the processor implements the above method for determining the irradiation cascade range of close-packed hexagonal crystals when executing the program.

[0052] According to a method, device and storage medium for determining the irradiation cascade range of a close-packed hexagonal crystal provided by the present invention, compared with the current method of manually estimating the irradiation cascade range of a close-packed hexagonal crystal, the present invention simulates the irradiation process of the close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and obtains off-situ cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles during the simulation process; and based on the off-situ cascade process data, determines the off-situ cascade process diagram of the close-packed hexagonal crystal to be detected; then uses a preset calibration algorithm to roughly calibrate the cascade range of the off-situ cascade process diagram to obtain the initial cascade range corresponding to the close-packed hexagonal crystal to be detected; finally determines the atomic energy difference between each atom within the initial cascade range, and based on the atomic energy difference, determines the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range. Since the high-energy cascade collision process lasts for an extremely short time, it is difficult to experimentally observe the collision process and the dynamic properties it contains. Therefore, the present invention can accurately obtain the off-site cascade process data by simulating the irradiation process, thereby determining the cascade range based on the accurately obtained off-site cascade process data, and can improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal. At the same time, in the process of determining the cascade range, the present invention uses the off-site cascade process data to form an off-site cascade process diagram, and then uses a calibration algorithm to perform a rough calibration of the cascade range in the off-site cascade process diagram, and finally combines the irradiation cascade identification method of the atomic energy difference to determine the final irradiation cascade range within the roughly calibrated cascade range. This method of determining the irradiation cascade range by combining the calibration algorithm with the atomic energy difference can further improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal, and can avoid the time wasted by manual determination, so that the present invention can also improve the efficiency of determining the irradiation cascade range of the close-packed hexagonal crystal. BRIEF DESCRIPTION OF THE DRAWINGS

[0053] The drawings described herein are used to provide a further understanding of the present invention and constitute a part of this application. The exemplary embodiments of the present invention and their descriptions are used to explain the present invention and do not constitute an improper limitation of the present invention. In the drawings:

[0054] Figure 1 A flow chart of a method for determining an irradiation cascade range of a close-packed hexagonal crystal provided by an embodiment of the present invention is shown;

[0055] Figure 2 A flow chart of another method for determining the irradiation cascade range of a close-packed hexagonal crystal provided by an embodiment of the present invention is shown;

[0056] Figure 3 A schematic structural diagram of a device for determining an irradiation cascade range of a close-packed hexagonal crystal provided by an embodiment of the present invention is shown;

[0057] Figure 4 A schematic structural diagram of another device for determining the irradiation cascade range of a close-packed hexagonal crystal provided by an embodiment of the present invention is shown;

[0058] Figure 5 A schematic diagram of the physical structure of a computer device provided by an embodiment of the present invention is shown. DETAILED DESCRIPTION

[0059] The present invention will be described in detail below with reference to the accompanying drawings and in combination with embodiments. It should be noted that the embodiments and features in the embodiments of the present application can be combined with each other without conflict.

[0060] At present, the irradiation cascade range of close-packed hexagonal crystals is estimated manually, which leads to low efficiency in determining the irradiation cascade. At the same time, the manual estimation method is greatly affected by human subjectivity, which leads to low accuracy in determining the cascade range.

[0061] In order to solve the above problems, an embodiment of the present invention provides a method for determining the irradiation cascade range of a close-packed hexagonal crystal, such as Figure 1 As shown, the method includes:

[0062] 101. In response to a signal determining the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, simulating the irradiation process of the close-packed hexagonal crystal to be detected, and obtaining, during the simulation process, off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles.

[0063] Among them, the off-site cascade process data refers to the position information, velocity information, force information, path information, energy information and other data of each atom in the entire cascade collision process when the close-packed hexagonal crystal is irradiated by particles.

[0064] For the embodiment of the present invention, in order to determine the degree of primary radiation damage to the close-packed hexagonal crystal material, it is necessary to predetermine the irradiation cascade range of the close-packed hexagonal crystal. The irradiation process of the close-packed hexagonal crystal to be detected refers to the radiation brought to the close-packed hexagonal crystal to be detected by high-energy particles incident on the close-packed hexagonal crystal to be detected. When the incident particles are irradiated, various collision effects between the particles and atoms lead to the free migration of the excited atoms, which then collide with other atoms to cause the generation of cascade effects. Since the high-energy cascade collision process lasts for an extremely short time, it is difficult to observe this process and the dynamic properties contained therein experimentally. Therefore, the embodiment of the present invention can use molecular dynamics simulation to obtain atomic-scale information of the time series and spatial series of the cascade collision process, that is, the off-site cascade process data, so as to determine the irradiation cascade range of the close-packed hexagonal crystal through the off-site cascade process data, so as to accurately restore the irradiation process of the close-packed hexagonal crystal by simulating the irradiation process of the close-packed hexagonal crystal, so as to accurately obtain the dynamic information generated by each atom in the close-packed hexagonal crystal during the collision process, so as to accurately obtain the off-site cascade process data of the cascade collision of atoms in the close-packed hexagonal crystal to be detected, thereby improving the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal, and finally based on the accurate cascade size range, it is possible to more accurately judge the degree of primary irradiation damage to the material, so as to provide correct input for subsequent judgment of the irradiation effect of the material.

[0065] 102. Based on the off-site cascade process data, determine the off-site cascade process diagram of the close-packed hexagonal crystal to be tested.

[0066] For the embodiments of the present invention, a molecular dynamics simulation program, such as LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator), can be used to simulate the cascade collision process of each atom in a close-packed hexagonal crystal, thereby obtaining the off-site cascade process data of the close-packed hexagonal crystal. Since LAMMPS software supports distributed memory MPI (Message Passing Interface) parallel computing, it can efficiently utilize the computing resources of multi-core processors and cluster computers to simulate molecular systems of up to millions or even billions of atoms, thereby improving the efficiency of obtaining cascade process data. At the same time, the software has good scalability and can freely modify or expand new force field models, atom types, boundary conditions, etc. as needed to meet different needs. Further, the off-position cascade process data of the close-packed hexagonal crystal calculated by the LAMMPS software is read using a drawing model, and the corresponding off-position cascade process diagram is drawn. The drawing model can select AutoCAD, Visio, MATLAB, OVITO (Open Visualization Tool, scientific data visualization and analysis software) software according to the needs, for example, the off-position cascade process data of the close-packed hexagonal crystal calculated by the LAMMPS software can be read using OVITO software to obtain the corresponding off-position cascade process diagram. When drawing the off-position cascade process diagram, first draw the basic framework, that is, draw a schematic diagram containing a close-packed hexagonal crystal structure to be detected in the drawing software, indicate the lattice structure of the close-packed hexagonal crystal to be detected and the initial position of PKA (Primary Knock-on Atom, primary off-position atom), and draw the PKA trajectory, such as drawing the motion trajectory of PKA in the close-packed hexagonal crystal to be detected according to the off-position cascade process data, and arrows or curves can be used to indicate the motion direction and path of PKA, and then indicate the collision point, such as marking the collision point on the PKA trajectory, i.e., the position where PKA collides with the surrounding atoms. Circles, dots or other symbols can be used to represent collision points, and finally cascade collisions are drawn, that is, starting from each collision point, the motion trajectory of the secondary displaced atoms generated by the collision is drawn, and the motion trajectory of the tertiary, quaternary and other displaced atoms is continued to be drawn to form a graphical representation of the cascade collision, that is, the displaced cascade process diagram. Necessary annotations and explanations can also be added to the displaced cascade process diagram, such as the energy of PKA, the number of collisions, etc., in order to better understand the displaced cascade process. Therefore, by drawing the displaced cascade process diagram of the close-packed hexagonal crystal to be tested, the cascade collision process of each atom in the close-packed hexagonal crystal can be more clearly expressed, thereby laying the foundation for the calibration of the cascade range, and can improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal.In the embodiment of the present invention, OVITO software can be preferably selected because OVITO software supports multiple standard file formats and can process any type of atomic, molecular and particle models as well as grid-based or mesh-based data. At the same time, OVITO has a very friendly graphical user interface and supports real-time interactive data exploration, quantitative analysis and three-dimensional visualization, so that users can intuitively understand and analyze data.

[0067] 103. A preset calibration algorithm is used to roughly calibrate the cascade range of the off-site cascade process diagram to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0068] Wherein, the preset calibration algorithm may be a CAN (Common Neighbor Analysis, common neighbor analysis) method. For an embodiment of the present invention, after obtaining the off-site cascade process diagram, in order to reduce the determination range of the irradiation cascade of the close-packed hexagonal crystal, thereby improving the determination efficiency of the irradiation cascade range of the close-packed hexagonal crystal, the irradiation cascade range may be preliminarily calibrated in the off-site cascade process diagram, i.e., roughly calibrated, so as to mark the approximate range of the irradiation cascade of the close-packed hexagonal crystal, and specifically the common neighbor analysis may be used to calibrate the approximate range of the irradiation cascade in the off-site cascade process diagram, thereby predetermining the approximate range of the irradiation cascade, the space for search or research may be quickly narrowed, and time and energy may be wasted in insignificant areas, which helps to focus more on the core area, thereby improving the overall determination efficiency of the irradiation cascade range of the close-packed hexagonal crystal.

[0069] 104. Determine the atomic energy difference between each atom in the initial cascade range, and determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference.

[0070] Among them, the atomic energy difference refers to the energy required or released when the electrons inside the atom jump from one energy level to another. In a close-packed hexagonal crystal, the energy difference between atoms is mainly reflected in the bonding energy and electronic arrangement between them. For an embodiment of the present invention, after marking the approximate range of the irradiation cascade of the close-packed hexagonal crystal in the off-position cascade process diagram, that is, the initial cascade range, it is also necessary to determine the atomic energy difference between the atoms generated by each atom in the initial cascade range during the cascade collision process, and then according to the atomic energy, the interaction and energy transfer mechanism between atoms are studied by quantum mechanics and other methods, so that the cascade range of the close-packed hexagonal crystal to be detected can be marked within the initial cascade range. Thus, a close-packed hexagonal crystal irradiation cascade identification method combining common neighbor analysis with atomic energy difference in the system provides a method for accurately identifying the determination of the irradiation cascade range of the close-packed hexagonal crystal.

[0071] According to a method for determining the irradiation cascade range of a close-packed hexagonal crystal provided by the present invention, compared with the current method of manually estimating the irradiation cascade range of a close-packed hexagonal crystal, the present invention simulates the irradiation process of the close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and in the simulation process, obtains off-situ cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles; and based on the off-situ cascade process data, determines the off-situ cascade process diagram of the close-packed hexagonal crystal to be detected; then uses a preset calibration algorithm to roughly calibrate the cascade range of the off-situ cascade process diagram to obtain the initial cascade range corresponding to the close-packed hexagonal crystal to be detected; finally determines the atomic energy difference between each atom within the initial cascade range, and based on the atomic energy difference, determines the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range. Since the high-energy cascade collision process lasts for an extremely short time, it is difficult to experimentally observe the collision process and the dynamic properties it contains. Therefore, the present invention can accurately obtain the off-site cascade process data by simulating the irradiation process, thereby determining the cascade range based on the accurately obtained off-site cascade process data, and can improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal. At the same time, in the process of determining the cascade range, the present invention uses the off-site cascade process data to form an off-site cascade process diagram, and then uses a calibration algorithm to perform a rough calibration of the cascade range in the off-site cascade process diagram, and finally combines the irradiation cascade identification method of the atomic energy difference to determine the final irradiation cascade range within the roughly calibrated cascade range. This method of determining the irradiation cascade range by combining the calibration algorithm with the atomic energy difference can further improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal, and can avoid the time wasted by manual determination, so that the present invention can also improve the efficiency of determining the irradiation cascade range of the close-packed hexagonal crystal.

[0072] Further, in order to better illustrate the above process of determining the irradiation cascade range of a close-packed hexagonal crystal, as a refinement and extension of the above embodiment, the embodiment of the present invention provides another method for determining the irradiation cascade range of a close-packed hexagonal crystal, such as Figure 2 As shown, the method includes:

[0073] 201. In response to a determination signal of an irradiation cascade range of an irradiated close-packed hexagonal crystal to be detected, obtain crystal property information and atomic arrangement information of the close-packed hexagonal crystal to be detected, and obtain incident property information when incident particles irradiate the close-packed hexagonal crystal to be detected.

[0074] 202. Based on the crystal property information and the atomic arrangement information, a close-packed hexagonal crystal model of the close-packed hexagonal crystal to be detected is constructed using a preset model construction software.

[0075] 203. Based on the incident property information of the incident particles, determine the instantaneous velocity and external force data applied to the atoms in the close-packed hexagonal crystal model.

[0076] Based on the instantaneous velocity, external force data, and close-packed hexagonal crystal model, the irradiation process of the close-packed hexagonal crystal to be tested is simulated using the preset simulation software, and during the simulation process, the delocalization cascade process data of each atom in the close-packed hexagonal crystal model during the entire irradiation process is obtained.

[0077] Among them, the crystal property information includes: the crystal structure of the close-packed hexagonal crystal, the initial state of the crystal (such as defect concentration, temperature gradient, etc.), three-dimensional structure information, etc.; the atomic arrangement information refers to the specific form of atomic arrangement, such as close-packed hexagonal, atomic coordinates, unit cell parameters, etc.; the incident property information of the incident particles includes: the incident velocity, particle type, energy, flux, and irradiation temperature of the incident particles; the off-site cascade process data includes: when irradiated by the incident particles, the real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom in the close-packed hexagonal crystal model during the entire irradiation process.

[0078] Specifically, first clarify the purpose of the simulation, specifically to determine the cascade range and parameters: including the type of incident particles (such as neutrons, ions, etc.), energy, flux, irradiation temperature, initial state of the crystal and other parameters, then select the appropriate simulation method, such as molecular dynamics (MD) simulation and Monte Carlo (MC) simulation method, and then build a close-packed hexagonal crystal model, that is, use the preset model building software, such as LAMMPS, VASP, Materials Studio and other software to construct an atomic model of a close-packed hexagonal crystal. The size, boundary conditions, initial defects, etc. of the crystal can also be set as needed, and then the irradiation conditions can be set, that is, the type, energy, flux and other irradiation conditions of the incident particles can be set in the simulation software, that is, the instantaneous velocity and external force data applied to the atoms in the close-packed hexagonal crystal model. At the same time, in order to make the simulation more accurate, external conditions such as temperature gradient and stress field can also be set, and then the simulation can be started, that is, the simulation program is executed using the preset simulation software, thereby realizing the simulation of the irradiation process of the close-packed hexagonal crystal. During the simulation, the movement and collision of atoms during the irradiation process are observed, and key data are recorded, such as the real-time position data, real-time velocity data, real-time force data, real-time temperature data, real-time energy data, trajectory data, defect generation and diffusion and other off-site cascade process data of each atom in the close-packed hexagonal crystal model during the entire irradiation process.

[0079] 205. Based on the off-site cascade process data, determine an off-site cascade process diagram of the close-packed hexagonal crystal to be detected.

[0080] For an embodiment of the present invention, after obtaining the off-site cascade process data, in order to accurately draw the off-site cascade process diagram of the close-packed hexagonal crystal, it is necessary to perform abnormal data detection on the off-site cascade process data. Based on this, the method includes: determining the abnormal data in the off-site cascade process data, and eliminating the abnormal data in the off-site cascade process data to obtain the off-site cascade process data after cleaning, wherein the off-site cascade process data after cleaning includes the real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning; the real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning are input into a preset image drawing model for image drawing to obtain the off-site cascade process diagram of the close-packed hexagonal crystal to be detected. Among them, the specific method for determining abnormal data includes: taking any type of data in the off-site cascade process data as the target off-site cascade process data, and determining the median corresponding to the target off-site cascade process data, and determining the first intermediate value between the minimum value in the target off-site cascade process data and the median, and determining the first intermediate value as the first quartile corresponding to the target off-site cascade process data; determining the second intermediate value between the maximum value in the target off-site cascade process data and the median, and determining the second intermediate value as the third quartile corresponding to the target off-site cascade process data; calculating the distance between the first quartile and the third quartile, and determining the distance as the interquartile range corresponding to the target off-site cascade process data; calculating the lower limit value of abnormal detection corresponding to the target off-site cascade process data according to the first quartile and the interquartile range; calculating the upper limit value of abnormal detection corresponding to the target off-site cascade process data according to the third quartile and the interquartile range; in the target off-site cascade process data, data outside the lower limit value of abnormal detection to the upper limit value of abnormal detection is determined as abnormal data.

[0081] Specifically, for each type of off-site cascade process data, such as atomic trajectory data, it is first necessary to detect whether there is abnormal data in the atomic trajectory data. The specific detection method is: first determine the median Q2 in the atomic trajectory data, that is, the middle value in the atomic trajectory data; and based on the median, determine the first quartile Q1 corresponding to the atomic trajectory data, that is, the middle number between the minimum value and the median of the atomic trajectory data; then, based on the median, determine the third quartile Q3 corresponding to the atomic trajectory data, that is, the middle number between the median and the maximum value of the atomic trajectory data; and determine the interquartile range IQR corresponding to the atomic trajectory data, that is, the distance between the first quartile to the third quartile; then calculate the upper limit value upper=Q3+1.5*IQR and the lower limit value lower=Q1 corresponding to the atomic trajectory data -1.5*IQR, and finally determine the data other than lower-upper in each atomic trajectory data, and determine the data other than lower-upper as abnormal data, so that the abnormal data in each off-site cascade process data can be determined in the above manner, and then the abnormal data is eliminated in the off-site cascade process data to obtain the cleaned off-site cascade process data, and finally the cleaned off-site cascade process data is input into the preset image drawing model for image drawing to obtain the off-site cascade process diagram of the close-packed hexagonal crystal to be detected. Thus, by detecting and eliminating the abnormal data in the off-site cascade process data, the off-site cascade process diagram can be drawn more accurately, and at the same time, in the calibration process of the irradiation cascade range of the close-packed hexagonal crystal, the interference of the abnormal data is eliminated, and the irradiation cascade range of the close-packed hexagonal crystal can be determined more accurately.

[0082] 206. A preset calibration algorithm is used to roughly calibrate the cascade range of the off-site cascade process diagram to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0083] For the embodiment of the present invention, in order to narrow the calibration range of the irradiation cascade of the close-packed hexagonal crystal, it is first necessary to roughly calibrate the cascade range of the off-situ cascade process diagram. Based on this, step 206 specifically includes: based on the crystal structure of the close-packed hexagonal crystal to be detected, determining the cutoff distance of the close-packed hexagonal crystal to be detected; based on the cutoff distance and the off-situ cascade process data, determining the neighboring atoms of each atom in the close-packed hexagonal crystal to be detected; each atom and its corresponding neighboring atom constitute an atomic pair, and determine the common neighbor index of each atomic pair; based on the common neighbor index, determine the local structural environment information of each atomic pair, and determine the defect structure in each local structural environment information; based on the distribution information and density information of the defect structure, roughly calibrate the cascade range in the off-situ cascade process diagram to obtain the initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0084] Among them, the preset calibration algorithm can be a common neighbor analysis method. Specifically, according to the common neighbor analysis method, the structure type in the ex-situ cascade process can be obtained, such as HCP (Hexagonal Close-Packed), FCC (Face-Centered Cubic), BCC (Body-Centered Cubic), Other, etc., where the structure type is the composition of all atoms in Other, and it is preliminarily determined to be the cascade size range of the HCP structure material, that is, the ex-situ cascade process diagram before and after irradiation is imported into OVITO (Open Visualization Tool, a dynamics visualization and analysis software), select the CNA analysis method in OVITO, and determine the cutoff distance or cutoff radius of the close-packed hexagonal crystal according to the crystal structure of the close-packed hexagonal crystal. The selection of the cutoff distance should ensure that the neighboring atoms or molecules that have an important impact on the structural analysis can be covered, while avoiding the introduction of unnecessary noise or interference. By determining the cutoff distance, the local environment of an atom, that is, the set of atoms or molecules closely adjacent to it, can be clearly defined, thereby limiting the number of neighboring atoms that need to be considered, thereby reducing the complexity and amount of calculation. After that, it is necessary to determine the cutoff distance and the off-site cascade process data. The number of neighboring atoms of each atom in the crystal is determined, the cutoff radius and the number of neighboring atoms are set in CNA, and then the CNA calculation is performed. The calculation can obtain the common neighbor index of each atom pair in the crystal (not only the number of common neighboring atoms of the atom pair, but also the arrangement and distance of the common neighboring atoms and their relative position relationship with the central atom, which can more comprehensively describe the local structural environment around the two atoms). According to the size of the common neighbor index, the local structural environment information of each atom pair can be obtained. Through the visualization function, the CNA results before and after irradiation are compared and analyzed, and it is found that a large number of non-BCC (Body Centered Cubic body-centered cubic lattice,) structural atoms, these atoms may correspond to defect structures such as vacancies, interstitial atoms or dislocations, that is, in the CNA results, they may appear as atomic types or structural type identifiers different from the surrounding crystal structures. Then, the distribution of defect structures in the crystal is observed and analyzed, including the number, density, and morphology of the defect structures. The degree and range of the influence of the irradiation cascade on the crystal structure are determined by the number, density, and morphology of the defect structures, that is, the initial cascade range corresponding to the close-packed hexagonal crystal can be determined.

[0085] 207. Determine the atomic energy difference between each atom in the initial cascade range, and based on the atomic energy difference, determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range.

[0086] For the embodiment of the present invention, after the initial cascade range is calibrated in the off-site cascade process diagram, the final cascade range of the close-packed hexagonal crystal to be detected also needs to be calibrated within the initial cascade range. Based on this, step 207 specifically includes: determining the incident position information and incident energy information of the incident point when the incident particle irradiates the close-packed hexagonal crystal to be detected within the initial cascade range, and determining the collision type between the incident particle and the atoms in the close-packed hexagonal crystal to be detected; in the process of the incident particle making the first collision with the primary atoms in the close-packed hexagonal crystal to be detected, determining the primary atomic energy information corresponding to the primary off-site atom after the first collision based on the incident energy information of the incident particle and the collision type; judging whether the primary atomic energy information is greater than a preset energy threshold; if greater than the preset energy threshold, The preset energy threshold is set, then during the secondary collision of the primary de-situated atom with the secondary atom in the close-packed hexagonal crystal to be detected, the secondary atom energy information of the collided secondary de-situated atom is determined based on the primary atom energy information and the collision type; it is judged whether the secondary atom energy information is greater than the preset energy threshold, if the secondary atom energy information is less than or equal to the preset energy threshold, the secondary atom position information of the collided secondary de-situated atom is determined within the initial cascade range, and the secondary atom position information is determined as the first cascade stop point position information of the close-packed hexagonal crystal to be detected; based on the incident position information of the incident point and the first cascade stop point position information, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range. Afterwards, if the primary atomic energy information is less than or equal to the preset energy threshold, the primary atomic position information of the primary de-located atom after the collision is determined within the initial cascade range, and the primary atomic position information is determined as the second cascade stop point position information of the close-packed hexagonal crystal to be detected; based on the incident position information of the incident point and the second cascade stop point position information, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range. At the same time, if the secondary atomic energy information is greater than the preset energy threshold, then during the three collisions of the secondary de-located atom with the tertiary atom in the close-packed hexagonal crystal to be detected, the tertiary atomic energy information of the tertiary de-located atom after the collision is determined based on the secondary atomic energy information and the collision type; it is judged whether the tertiary atomic energy information is greater than the preset energy threshold; if the tertiary atomic energy information is less than or equal to the preset energy threshold, the tertiary atomic position information of the tertiary de-located atom after the collision is determined within the initial cascade range, and the tertiary atomic position information is determined as the third cascade stop point position information of the close-packed hexagonal crystal to be detected; based on the incident position information of the incident point and the third cascade stop point position information, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

[0087] Among them, the collision types include: elastic collision, inelastic collision, etc.; the preset energy threshold is set according to actual needs. Specifically, the irradiation cascade process refers to the process in which high-energy particles (incident particles) collide with atoms in the close-packed hexagonal crystal when incident on it, causing atomic displacement and forming a series of secondary collisions. These collisions will cause atoms to move in the close-packed hexagonal crystal, forming a displacement cascade, thereby affecting the microstructure and performance of the close-packed hexagonal crystal. Particles of different types, energies, and incident speeds produce different cascade effects in the close-packed hexagonal crystal. Generally speaking, particles with higher energy produce larger cascade ranges. First, the incident position information, incident energy information, type, incident speed and other information of the incident point when the incident particle irradiates the close-packed hexagonal crystal to be detected are determined, as well as the collision type between the incident particle and the atoms in the close-packed hexagonal crystal to be detected, and the crystal structure information, density information, and irradiation condition information (such as temperature and other information) of the close-packed hexagonal crystal are determined. Then, based on the above data, molecular dynamics simulation and other methods are used to simulate the transmission and collision process of the incident particle within the initial cascade range. During the atomic collision process, the incident particle will first collide with the primary atom (the atom that the incident particle collides with for the first time) in the close-packed hexagonal crystal. During the collision process, the incident particle will transfer part of the energy to the primary atom. If the primary atom energy information is less than or equal to the preset energy threshold, the primary atom energy is insufficient to cause the primary atom to collide with the next atom. At this time, the position information (primary atom position information) of the primary off-site atom after the collision can be determined, and the range between the incident position of the incident particle in the crystal and the primary atom position is determined as the cascade range of the close-packed hexagonal crystal to be detected. On the contrary, after the primary atom receives energy (primary atom energy information), if the primary atom energy information is greater than the preset energy threshold, the primary atom will move and collide with the next atom (secondary atom), and the primary de-located atom will transfer part of the energy to the secondary atom to form a secondary de-located atom. If the received energy of the secondary de-located atom (secondary atom energy information) is less than or equal to the preset energy threshold, it is determined that the energy of the secondary de-located atom is insufficient to cause the secondary de-located atom to collide with the next atom. At this time, the range between the position of the secondary de-located atom and the incident position of the incident particle is determined as the cascade range of the close-packed hexagonal crystal to be detected.On the contrary, if the energy received by the secondary de-located atom (secondary atomic energy information) is greater than the preset energy threshold, the secondary de-located atom will collide with the tertiary atom and transfer part of the energy to the tertiary atom to obtain the tertiary de-located atom. At this time, it is judged whether the energy received by the tertiary de-located atom is greater than the preset energy threshold. If it is, the next level of collision will occur, and so on, the ultimate atomic position information of the ultimate de-located atom whose final energy is less than the preset energy threshold is determined, and finally the range between the ultimate atomic position and the incident position of the incident particle is determined as the cascade range of the close-packed hexagonal crystal to be detected. On the contrary, if the energy received by the tertiary de-located atom is less than or equal to the preset energy threshold, the range between the position of the tertiary de-located atom and the incident position of the incident particle is determined as the cascade range of the close-packed hexagonal crystal to be detected. Therefore, the embodiment of the present invention determines the approximate range of the irradiation cascade of the close-packed hexagonal crystal in advance by the common neighbor method, and then determines the final range of the irradiation cascade of the close-packed hexagonal crystal within the approximate range by the atomic energy difference method. By predetermining the approximate range of the irradiation cascade, the search or research space can be quickly narrowed to avoid wasting time and energy on insignificant areas, which helps to focus more on the core area, thereby improving the overall determination efficiency of the irradiation cascade range of the close-packed hexagonal crystal. At the same time, the embodiment of the present invention uses the method for determining the irradiation cascade range of the close-packed hexagonal crystal by combining common neighbor analysis with atomic energy difference in the system, which can accurately obtain the atomic scale information of the time series and spatial series of the cascade collision process, thereby improving the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal.

[0088] According to another method for determining the irradiation cascade range of a close-packed hexagonal crystal provided by the present invention, compared with the current method of manually estimating the irradiation cascade range of a close-packed hexagonal crystal, the present invention simulates the irradiation process of the close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and in the simulation process obtains off-situ cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles; and based on the off-situ cascade process data, determines the off-situ cascade process diagram of the close-packed hexagonal crystal to be detected; then uses a preset calibration algorithm to roughly calibrate the cascade range of the off-situ cascade process diagram to obtain the initial cascade range corresponding to the close-packed hexagonal crystal to be detected; finally determines the atomic energy difference between each atom within the initial cascade range, and based on the atomic energy difference, determines the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range. Since the high-energy cascade collision process lasts for an extremely short time, it is difficult to experimentally observe the collision process and the dynamic properties it contains. Therefore, the present invention can accurately obtain the off-site cascade process data by simulating the irradiation process, thereby determining the cascade range based on the accurately obtained off-site cascade process data, and can improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal. At the same time, in the process of determining the cascade range, the present invention uses the off-site cascade process data to form an off-site cascade process diagram, and then uses a calibration algorithm to perform a rough calibration of the cascade range in the off-site cascade process diagram, and finally combines the irradiation cascade identification method of the atomic energy difference to determine the final irradiation cascade range within the roughly calibrated cascade range. This method of determining the irradiation cascade range by combining the calibration algorithm with the atomic energy difference can further improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal, and can avoid the time wasted by manual determination, so that the present invention can also improve the efficiency of determining the irradiation cascade range of the close-packed hexagonal crystal.

[0089] Further, as Figure 1 In a specific implementation, an embodiment of the present invention provides a device for determining the irradiation cascade range of a close-packed hexagonal crystal, such as Figure 3 As shown, the device includes: an acquisition unit 31, a first determination unit 32, a calibration unit 33, and a second determination unit 34.

[0090] The acquisition unit 31 can be used to simulate the irradiation process of the irradiated close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and obtain off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles during the simulation process.

[0091] The first determining unit 32 may be used to determine an off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data.

[0092] The calibration unit 33 may be used to perform a rough calibration of the cascade range on the off-site cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0093] The second determining unit 34 may be configured to determine the atomic energy difference between atoms within the initial cascade range, and determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference.

[0094] In specific application scenarios, in order to determine the off-site cascade process data, such as Figure 4 As shown, the acquisition unit 31 includes an acquisition module 311 , a construction module 312 , a first determination module 313 , and a simulation module 314 .

[0095] The acquisition module 311 can be used to acquire the crystal property information and atomic arrangement information of the close-packed hexagonal crystal to be detected, and to acquire the incident property information when the incident particles irradiate the close-packed hexagonal crystal to be detected.

[0096] The construction module 312 may be used to construct a close-packed hexagonal crystal model of the close-packed hexagonal crystal to be detected based on the crystal property information and the atomic arrangement information using a preset model construction software.

[0097] The first determination module 313 may be used to determine instantaneous velocity and external force data applied to atoms in the close-packed hexagonal crystal model based on the incident property information of the incident particles.

[0098] The simulation module 314 can be used to simulate the irradiation process of the close-packed hexagonal crystal to be detected based on the instantaneous speed, external force data, and close-packed hexagonal crystal model using preset simulation software, and during the simulation process, obtain the real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom in the close-packed hexagonal crystal model during the entire irradiation process, and determine the real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data as the off-site cascade process data.

[0099] In a specific application scenario, in order to roughly calibrate the cascade range of the off-site cascade process diagram, the calibration unit 33 includes a second determination module 331 and a calibration module 332 .

[0100] The second determination module 331 may be configured to determine a cutoff distance of the to-be-detected close-packed hexagonal crystal based on the crystal structure of the to-be-detected close-packed hexagonal crystal.

[0101] The second determination module 331 may be specifically configured to determine neighboring atoms of each atom in the to-be-detected close-packed hexagonal crystal based on the cutoff distance and the off-site cascade process data.

[0102] The second determination module 331 may be specifically configured to form an atom pair from each atom and its corresponding neighboring atom, and determine the common neighbor index of each atom pair.

[0103] The second determination module 331 may be specifically configured to determine the local structural environment information of each of the atom pairs based on the common neighbor index, and determine the defect structure in each of the local structural environment information.

[0104] The calibration module 332 may be used to perform a rough calibration of the cascade range in the off-site cascade process diagram based on the distribution information and density information of the defect structure, and obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

[0105] In a specific application scenario, in order to determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range, the second determination unit 34 includes a third determination module 341 and a judgment module 342 .

[0106] The third determination module 341 can be used to determine the incident position information and incident energy information of the incident point when the incident particle irradiates the close-packed hexagonal crystal to be detected within the initial cascade range, and determine the collision type between the incident particle and the atoms in the close-packed hexagonal crystal to be detected.

[0107] The third determination module 341 can be specifically used to determine the primary atomic energy information corresponding to the primary dislocated atom after the first collision based on the incident energy information of the incident particle and the collision type during the first collision of the incident particle with the primary atom in the close-packed hexagonal crystal to be detected.

[0108] The determination module 342 may be used to determine whether the primary atomic energy information is greater than a preset energy threshold.

[0109] The third determination module 341 can be specifically used to determine the secondary atomic energy information of the collided secondary de-situated atom based on the primary atomic energy information and the collision type during the secondary collision of the primary de-situated atom with the secondary atom in the close-packed hexagonal crystal to be detected, if the energy is greater than the preset energy threshold.

[0110] The third determination module 341 can be specifically used to determine whether the secondary atomic energy information is greater than a preset energy threshold. If the secondary atomic energy information is less than or equal to the preset energy threshold, the secondary atomic position information of the secondary de-located atom after the collision is determined within the initial cascade range, and the secondary atomic position information is determined as the first cascade stop point position information of the close-packed hexagonal crystal to be detected.

[0111] The third determination module 341 may be specifically configured to determine the cascade range of the to-be-detected close-packed hexagonal crystal within the initial cascade range based on the incident position information of the incident point and the first cascade stop point position information.

[0112] In a specific application scenario, in order to determine the cascade range, the third determination module 341 can also be used to determine the primary atomic position information of the primary de-located atom after the collision within the initial cascade range if the primary atomic energy information is less than or equal to the preset energy threshold, and determine the primary atomic position information as the second cascade stop point position information of the close-packed hexagonal crystal to be detected.

[0113] The third determination module 341 may be further configured to determine the cascade range of the to-be-detected close-packed hexagonal crystal within the initial cascade range based on the incident position information of the incident point and the second cascade stop point position information.

[0114] The third determination module 341 can also be used to determine the tertiary atomic energy information of the tertiary dislocated atom after the collision based on the secondary atomic energy information and the collision type during the three collisions of the secondary dislocated atom with the tertiary atom in the close-packed hexagonal crystal to be detected if the secondary atomic energy information is greater than the preset energy threshold.

[0115] The third determination module 341 can also be specifically used to determine whether the tertiary atomic energy information is greater than a preset energy threshold. If the tertiary atomic energy information is less than or equal to the preset energy threshold, the tertiary atomic position information of the tertiary dislocated atom after the collision is determined within the initial cascade range, and the tertiary atomic position information is determined as the third cascade stopping point position information of the close-packed hexagonal crystal to be detected.

[0116] The third determination module 341 may be further configured to determine the cascade range of the to-be-detected close-packed hexagonal crystal within the initial cascade range based on the incident position information of the incident point and the position information of the third cascade stop point.

[0117] In a specific application scenario, in order to determine the off-site cascade process diagram of the close-packed hexagonal crystal to be detected, the first determination unit 32 includes a fourth determination module 321 and an image drawing module 322 .

[0118] The fourth determination module 321 can be used to determine abnormal data in the off-site cascade process data, and eliminate the abnormal data in the off-site cascade process data to obtain the off-site cascade process data after cleaning, wherein the off-site cascade process data after cleaning includes real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning.

[0119] The image drawing module 322 can be used to input the real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning into a preset image drawing model for image drawing, so as to obtain the off-site cascade process diagram of the close-packed hexagonal crystal to be detected.

[0120] In a specific application scenario, in order to determine abnormal data in the off-site cascade process data, the fourth determination module 321 can be specifically used to take any type of data in the off-site cascade process data as the target off-site cascade process data, and determine the median corresponding to the target off-site cascade process data, as well as determine the first intermediate value between the minimum value in the target off-site cascade process data and the median, and determine the first intermediate value as the first quartile corresponding to the target off-site cascade process data; determine the second intermediate value between the maximum value in the target off-site cascade process data and the median, and determine the second intermediate value as the first quartile corresponding to the target off-site cascade process data. The third quartile of the target off-site cascade process data is determined as the interval value; the distance between the first quartile and the third quartile is calculated, and the distance is determined as the interquartile range corresponding to the target off-site cascade process data; according to the first quartile and the interquartile range, the lower limit value of abnormality detection corresponding to the target off-site cascade process data is calculated; according to the third quartile and the interquartile range, the upper limit value of abnormality detection corresponding to the target off-site cascade process data is calculated; in the target off-site cascade process data, the data outside the lower limit value of abnormality detection to the upper limit value of abnormality detection is determined as abnormal data.

[0121] It should be noted that for other corresponding descriptions of the functional modules involved in the apparatus for determining the irradiation cascade range of a close-packed hexagonal crystal provided in an embodiment of the present invention, reference can be made to Figure 1 The corresponding description of the method shown will not be repeated here.

[0122] Based on the above Figure 1The method shown, accordingly, an embodiment of the present invention also provides a computer-readable storage medium, on which a computer program is stored, and when the program is executed by a processor, the following steps are implemented: in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, the irradiation process of the close-packed hexagonal crystal to be detected is simulated, and in the simulation process, off-situ cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles are obtained; based on the off-situ cascade process data, an off-situ cascade process diagram of the close-packed hexagonal crystal to be detected is determined; a cascade range is roughly calibrated on the off-situ cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected; the atomic energy difference between each atom within the initial cascade range is determined, and based on the atomic energy difference, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

[0123] Based on the above Figure 1 The method shown and Figure 3 The embodiment of the device shown in the figure, the embodiment of the present invention also provides a physical structure diagram of a computer device, such as Figure 5 As shown, the computer device includes: a processor 41, a memory 42, and a computer program stored in the memory 42 and executable on the processor, wherein the memory 42 and the processor 41 are both arranged on a bus 43, and the processor 41 implements the following steps when executing the program: in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, simulating the irradiation process of the close-packed hexagonal crystal to be detected, and obtaining off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles during the simulation process; determining an off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data; roughly calibrating the cascade range of the off-site cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected; determining the atomic energy difference between each atom within the initial cascade range, and determining the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference.

[0124] Through the technical scheme of the present invention, the present invention simulates the irradiation process of the close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and obtains off-situ cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles during the simulation process; and based on the off-situ cascade process data, determines the off-situ cascade process diagram of the close-packed hexagonal crystal to be detected; then uses a preset calibration algorithm to roughly calibrate the cascade range of the off-situ cascade process diagram to obtain the initial cascade range corresponding to the close-packed hexagonal crystal to be detected; finally determines the atomic energy difference between each atom within the initial cascade range, and based on the atomic energy difference, determines the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range. Since the high-energy cascade collision process lasts for an extremely short time, it is difficult to experimentally observe the collision process and the dynamic properties it contains. Therefore, the present invention can accurately obtain the off-site cascade process data by simulating the irradiation process, thereby determining the cascade range based on the accurately obtained off-site cascade process data, and can improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal. At the same time, in the process of determining the cascade range, the present invention forms an off-site cascade process diagram using the off-site cascade process data, and then uses a calibration algorithm to perform a rough calibration of the cascade range in the off-site cascade process diagram, and finally combines the irradiation cascade identification method of the atomic energy difference to determine the final irradiation cascade range within the roughly calibrated cascade range. This method of determining the irradiation cascade range by combining the calibration algorithm with the atomic energy difference can further improve the accuracy of determining the irradiation cascade range of the close-packed hexagonal crystal, and can avoid the time wasted in manually determining the cascade range, so that the present invention can also improve the efficiency of determining the irradiation cascade range of the close-packed hexagonal crystal.

[0125] Obviously, those skilled in the art should understand that the above modules or steps of the present invention can be implemented by a general computing device, they can be concentrated on a single computing device, or distributed on a network composed of multiple computing devices, and optionally, they can be implemented by a program code executable by a computing device, so that they can be stored in a storage device and executed by the computing device, and in some cases, the steps shown or described can be executed in a different order than here, or they can be made into individual integrated circuit modules, or multiple modules or steps therein can be made into a single integrated circuit module for implementation. Thus, the present invention is not limited to any specific combination of hardware and software.

[0126] The above description is only a preferred embodiment of the present invention and is not intended to limit the present invention. For those skilled in the art, the present invention may have various modifications and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present invention shall be included in the protection scope of the present invention.

Claims

1. A method for determining the irradiation cascade range of a close-packed hexagonal crystal, characterized in that: include: In response to a determination signal of an irradiation cascade range of an irradiated close-packed hexagonal crystal to be detected, simulating an irradiation process of the close-packed hexagonal crystal to be detected, and obtaining, during the simulation process, off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles; Based on the off-site cascade process data, determining an off-site cascade process diagram of the close-packed hexagonal crystal to be detected; Using a preset calibration algorithm to roughly calibrate the cascade range of the off-site cascade process diagram, and obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected; The atomic energy differences between the atoms in the initial cascade range are determined, and based on the atomic energy differences, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

2. The method according to claim 1, characterized in that The step of obtaining the off-site cascade process data of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles comprises: Acquiring crystal property information and atomic arrangement information of the close-packed hexagonal crystal to be detected, and acquiring incident property information when the incident particles irradiate the close-packed hexagonal crystal to be detected; Based on the crystal property information and the atomic arrangement information, a close-packed hexagonal crystal model of the close-packed hexagonal crystal to be detected is constructed using a preset model construction software; Determining instantaneous velocity and external force data applied to atoms in the close-packed hexagonal crystal model based on the incident property information of the incident particles; Based on the instantaneous velocity, external force data, and close-packed hexagonal crystal model, the irradiation process of the close-packed hexagonal crystal to be tested is simulated using preset simulation software, and during the simulation process, the real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom in the close-packed hexagonal crystal model during the entire irradiation process are obtained, and the real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data are determined as the off-site cascade process data.

3. The method according to claim 1, characterized in that The method of using a preset calibration algorithm to roughly calibrate the cascade range of the off-site cascade process diagram to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected includes: Determining a cutoff distance of the close-packed hexagonal crystal to be detected based on the crystal structure of the close-packed hexagonal crystal to be detected; Determining neighboring atoms of each atom in the close-packed hexagonal crystal to be detected based on the cutoff distance and the off-site cascade process data; Each atom and its corresponding neighboring atom form an atom pair, and determine the common neighbor index of each atom pair; Based on the common neighbor index, determining the local structural environment information of each of the atom pairs, and determining the defect structure in each of the local structural environment information; Based on the distribution information and density information of the defect structure, a rough calibration of the cascade range is performed in the off-site cascade process diagram to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected.

4. The method according to claim 1, characterized in that Determining the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference comprises: Determining, within the initial cascade range, incident position information and incident energy information of the incident point when the incident particle irradiates the close-packed hexagonal crystal to be detected, and determining the collision type between the incident particle and atoms in the close-packed hexagonal crystal to be detected; During the first collision of the incident particle with the primary atom in the close-packed hexagonal crystal to be detected, determining the primary atomic energy information corresponding to the primary dislocated atom after the first collision based on the incident energy information of the incident particle and the collision type; Determining whether the primary atomic energy information is greater than a preset energy threshold; If it is greater than the preset energy threshold, in the process of the primary de-situated atom performing a secondary collision on the secondary atom in the close-packed hexagonal crystal to be detected, the secondary atomic energy information of the collided secondary de-situated atom is determined based on the primary atomic energy information and the collision type; Determine whether the secondary atomic energy information is greater than a preset energy threshold; if the secondary atomic energy information is less than or equal to the preset energy threshold, determine the secondary atomic position information of the secondary dislocated atom after the collision within the initial cascade range, and determine the secondary atomic position information as the first cascade stop point position information of the close-packed hexagonal crystal to be detected; Based on the incident position information of the incident point and the first cascade stop point position information, the cascade range of the to-be-detected close-packed hexagonal crystal is determined within the initial cascade range.

5. The method according to claim 4, characterized in that After determining whether the primary atomic energy information is greater than a preset energy threshold, the method further includes: If the primary atomic energy information is less than or equal to the preset energy threshold, determining the primary atomic position information of the primary dislocated atom after the collision within the initial cascade range, and determining the primary atomic position information as the second cascade stop point position information of the close-packed hexagonal crystal to be detected; Based on the incident position information of the incident point and the position information of the second cascade stop point, determining the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range; After determining whether the secondary atomic energy information is greater than a preset energy threshold, the method further includes: If the secondary atomic energy information is greater than the preset energy threshold, in the process of the secondary de-located atom performing three collisions on the tertiary atom in the close-packed hexagonal crystal to be detected, the tertiary atomic energy information of the tertiary de-located atom after the collision is determined based on the secondary atomic energy information and the collision type; Determine whether the tertiary atomic energy information is greater than a preset energy threshold; if the tertiary atomic energy information is less than or equal to the preset energy threshold, determine the tertiary atomic position information of the tertiary dislocated atom after the collision within the initial cascade range, and determine the tertiary atomic position information as the third cascade stop point position information of the close-packed hexagonal crystal to be detected; Based on the incident position information of the incident point and the position information of the third cascade stop point, the cascade range of the close-packed hexagonal crystal to be detected is determined within the initial cascade range.

6. The method according to claim 1, characterized in that The step of determining the off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data comprises: Determine abnormal data in the off-site cascade process data, and remove the abnormal data from the off-site cascade process data to obtain the off-site cascade process data after cleaning, wherein the off-site cascade process data after cleaning includes real-time position data, real-time velocity data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning; The real-time position data, real-time speed data, real-time force data, real-time temperature data, and real-time energy data of each atom after cleaning are input into a preset image drawing model for image drawing to obtain an off-site cascade process diagram of the close-packed hexagonal crystal to be detected.

7. The method according to claim 6, characterized in that The determining of abnormal data in the off-site cascade process data comprises: Taking any type of data in the off-site cascade process data as target off-site cascade process data, and determining the median corresponding to the target off-site cascade process data, and determining a first intermediate value between the minimum value in the target off-site cascade process data and the median, and determining the first intermediate value as a first quartile corresponding to the target off-site cascade process data; Determine a second intermediate value between the maximum value in the target off-site cascade process data and the median, and determine the second intermediate value as a third quartile corresponding to the target off-site cascade process data; Calculating the distance between the first quartile and the third quartile, and determining the distance as the interquartile range corresponding to the target off-location cascade process data; Calculate the abnormality detection lower limit value corresponding to the target off-site cascade process data according to the first quartile and the interquartile range; Calculate the abnormality detection upper limit value corresponding to the target off-site cascade process data according to the third quartile and the interquartile range; In the target off-site cascade process data, data outside the abnormality detection lower limit value to the abnormality detection upper limit value is determined as abnormal data.

8. A device for determining the irradiation cascade range of a close-packed hexagonal crystal, characterized in that: include: an acquisition unit, configured to simulate the irradiation process of the irradiated close-packed hexagonal crystal to be detected in response to a determination signal of the irradiation cascade range of the irradiated close-packed hexagonal crystal to be detected, and to acquire, during the simulation process, data of the off-site cascade process of cascade collisions of atoms in the close-packed hexagonal crystal to be detected when irradiated by incident particles; A first determining unit is used to determine an off-site cascade process diagram of the close-packed hexagonal crystal to be detected based on the off-site cascade process data; A calibration unit, used for roughly calibrating the cascade range of the off-site cascade process diagram using a preset calibration algorithm to obtain an initial cascade range corresponding to the close-packed hexagonal crystal to be detected; The second determining unit is used to determine the atomic energy difference between the atoms in the initial cascade range, and determine the cascade range of the close-packed hexagonal crystal to be detected within the initial cascade range based on the atomic energy difference.

9. A computer-readable storage medium having a computer program stored thereon, characterized in that: When the computer program is executed by a processor, the steps of the method according to any one of claims 1 to 7 are implemented.

10. A computer device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that: When the computer program is executed by a processor, the steps of the method according to any one of claims 1 to 7 are implemented.

Images