Indium tin oxide mechanical property simulation method and device, and electronic equipment

Abstract

This invention provides a method, apparatus, and electronic device for simulating the mechanical properties of indium tin oxide (InTiO2), relating to the field of InTiO2 simulation technology. The method includes: performing proton irradiation simulation on a virtual material model of InTiO2 based on acquired proton environment parameters to obtain primary recoil atom characteristic data; performing atomic collision simulation based on the primary recoil atom characteristic data and the acquired expanded cell model of InTiO2 to obtain defect atom concentration; constructing a defective InTiO2 model based on the defect atom concentration; and conducting tensile tests on the defective InTiO2 model to obtain defect stress-strain data. This invention can improve the accuracy of InTiO2 mechanical property simulation.

Description

Technical Field

[0001] This invention relates to the field of indium tin oxide simulation technology, and more specifically, to a method, apparatus, and electronic device for simulating the mechanical properties of indium tin oxide. Background Technology

[0002] Indium tin oxide (ITO), a multi-element oxide material possessing high transparency, excellent conductivity, and corrosion resistance, has irreplaceable application value in aerospace, electronic devices, and other fields. Especially in deep space exploration, ITO is often used as a core component of spacecraft thermal control films, and its performance stability directly affects the safety and reliability of the probe's on-orbit operation. However, spacecraft are exposed to complex space radiation fields in the deep space environment for extended periods, with protons being the primary radiating particles. This leads to the degradation of the mechanical properties of ITO materials, thereby affecting the service life of the spacecraft. Therefore, conducting simulation studies of ITO's mechanical properties can accurately predict the defect evolution and mechanical property change trends of the material under proton irradiation conditions. This provides crucial theoretical support for the selection and optimization of spacecraft thermal control film materials, structural design, and service life assessment, and is of great significance for ensuring the successful implementation of deep space exploration missions.

[0003] However, traditional simulation methods often employ a single-scale simulation framework, which makes it difficult to take into account the cross-scale coupling effect of macroscopic energy deposition and microscopic defect evolution during proton irradiation. This makes it impossible to fully reproduce the entire chain of physical processes from proton incidence to material mechanical property degradation, resulting in discrepancies between simulation results and actual experimental data, thus affecting the accuracy of indium tin oxide mechanical property simulation. Summary of the Invention

[0004] The problem addressed by this invention is how to improve the accuracy of simulations of the mechanical properties of indium tin oxide.

[0005] To address the above problems, this invention provides a method, apparatus, and electronic device for simulating the mechanical properties of indium tin oxide.

[0006] In a first aspect, the present invention provides a method for simulating the mechanical properties of indium tin oxide, comprising:

[0007] Based on the obtained proton environment parameters, a proton irradiation simulation was performed on the virtual material model of indium tin oxide to obtain primary recoil atom characteristic data;

[0008] The defect atom concentration is obtained by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model;

[0009] Construct a defective indium tin oxide model based on the aforementioned defect atom concentration;

[0010] Tensile tests were performed on the defective indium tin oxide model to obtain defect stress-strain data.

[0011] Optionally, the step of performing proton irradiation simulation on the virtual material model of indium tin oxide based on the obtained proton environment parameters to obtain primary recoil atom characteristic data includes:

[0012] A virtual model of the indium tin oxide material was constructed based on the Monte Carlo method.

[0013] A proton irradiation environment is constructed based on the proton environment parameters, wherein the proton environment parameters include multiple protons with different energies;

[0014] The material virtual model is subjected to proton irradiation simulation in the proton irradiation environment to obtain primary recoil atom characteristic data.

[0015] Optionally, the step of obtaining the defect atom concentration by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model includes:

[0016] The atomic percentage, energy distribution, and spatial distribution of the primary recoil atoms are obtained based on the primary recoil atom characteristic data.

[0017] Primary recoil atoms are selected from the expanded cell model based on the atomic percentage, energy distribution, and spatial distribution.

[0018] The concentration of defect atoms is obtained by simulating atomic cascade collisions using a preset initial collision energy based on the primary recoil atoms.

[0019] Optionally, obtaining the defect atom concentration by simulating atomic cascade collisions based on the primary recoil atoms through a preset initial collision energy includes:

[0020] The primary recoil atom and its neighboring atoms are subjected to cascade collisions using the preset initial collision energy.

[0021] When the cascade collision terminates, obtain the total number of displaced atoms in the expanded cell model;

[0022] The defect atom concentration is obtained by dividing the total number of out-of-place atoms by the total number of atoms in the expanded cell model.

[0023] Optionally, the method for determining the termination of cascading collisions includes:

[0024] The atoms that have undergone the cascade collisions are identified as recoil atoms;

[0025] The relationship between the recoil atoms after the two collisions and the preset potential energy is determined as the corresponding atomic collision potential energy;

[0026] Based on the principle of energy conservation, the kinetic energy of the recoil atom after the collision is obtained from the potential energy of the atomic collision and the corresponding recoil atom.

[0027] When the kinetic energy of all the recoil atoms is less than the preset kinetic energy, the cascade collision is determined to terminate.

[0028] Optionally, the preset potential energy relationship satisfies:

[0029] ;

[0030] Among them, E S Let r be the potential energy of the atomic collision, r be the distance between the two recoil atoms, r1 be the boundary point of the first preset interval, r2 be the boundary point of the second preset interval, Z1 and Z2 be the atomic numbers of the two recoil atoms in the collision, e be the electron charge, ε0 be the vacuum permittivity, a be the shielding length, φ be the electron shielding function, B0 be the constant term coefficient, B1 be the first term coefficient, B2 be the second term coefficient, B3 be the third term coefficient, B4 be the fourth term coefficient, B5 be the fifth term coefficient, A be the repulsion strength parameter, ρ be the repulsion attenuation constant, and C be the dispersion attraction coefficient.

[0031] Optionally, the kinetic energy of the recoil atom satisfies:

[0032] ;

[0033] Where E1 is the kinetic energy of the active recoil atom in the two colliding recoil atoms, E2 is the kinetic energy of the passive recoil atom in the two colliding recoil atoms, M1 is the atomic mass of the active recoil atom, M2 is the atomic mass of the passive recoil atom, and E... S E represents the potential energy of the atomic collision. O Let φ be the initial atomic potential energy before the collision of the two recoil atoms, and φ be the scattering angle.

[0034] Optionally, the method for constructing the expanded cell model includes:

[0035] A unit cell model of the indium tin oxide was constructed based on the acquired indium tin oxide crystallographic data;

[0036] The expanded cell model is obtained by expanding the single cell model according to the preset expanded cell size, wherein the preset expanded cell size includes the preset multiple of the lattice in the X direction, the preset multiple of the lattice in the Y direction, and the preset multiple of the lattice in the Z direction.

[0037] Secondly, the present invention provides a device for simulating the mechanical properties of indium tin oxide, comprising:

[0038] The irradiation module is used to perform proton irradiation simulation on the virtual material model of indium tin oxide based on the acquired proton environment parameters, and to obtain primary recoil atom characteristic data.

[0039] The collision module is used to perform atomic collision simulations based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model to obtain the defect atom concentration.

[0040] A construction module is used to construct a defective indium tin oxide model based on the defect atom concentration;

[0041] The tensile module is used to perform tensile tests on the defective indium tin oxide model to obtain defect stress-strain data.

[0042] Thirdly, the present invention provides an electronic device, including a memory and a processor;

[0043] The memory is used to store computer programs;

[0044] The processor is configured to implement the indium tin oxide mechanical property simulation method as described in the first aspect when executing the computer program.

[0045] Fourthly, the present invention provides a computer-readable storage medium storing a computer program that, when executed by a processor, implements the indium tin oxide mechanical property simulation method as described in the first aspect.

[0046] The beneficial effects of the indium tin oxide (ITO) mechanical property simulation method of this invention are as follows: Proton irradiation simulation based on proton environmental parameters reconstructs the energy transfer and atomic recoil process between protons and ITO atoms at the microscopic scale. The resulting primary recoil atom characteristic data is a direct result of irradiation at the microscopic scale, accurately corresponding to the microscopic details of macroscopic proton energy deposition. Subsequently, atomic collision simulation combined with the expanded cell model completes the interaction process between microscopic recoil atoms and the lattice in a mesoscopic system. The obtained defect atom concentration achieves the connection between microscopic defect evolution and mesoscopic system damage. The defect ITO model constructed based on the defect atom concentration is... The microscopic and mesoscopic irradiation damage results are transformed into models that can be used for macroscopic mechanical property simulation. The final tensile test is conducted at the scale of microscopic mechanical testing, and stress-strain data are obtained based on the real irradiation damage model. This process realizes the reproduction of the entire physical process from the microscopic energy effect of proton incidence, the evolution of microscopic defects, to the accumulation of mesoscopic defects, and finally to the degradation of mechanical properties. It not only takes into account the cross-scale coupling effect of proton irradiation energy deposition and microscopic defect evolution, but also ensures that each link of the simulation corresponds to the real physical process, effectively reducing the deviation between simulation results and actual experimental data, and greatly improving the accuracy of ITO mechanical property simulation. Attached Figure Description

[0047] Figure 1 This is a flowchart illustrating a method for simulating the mechanical properties of indium tin oxide according to an embodiment of the present invention.

[0048] Figure 2 This is a schematic diagram of the stress-strain changes during the defect-free indium tin oxide stretching process according to an embodiment of the present invention.

[0049] Figure 3 This is a schematic diagram illustrating the stress-strain changes during the tensile process of indium tin oxide with a defect rate of 0.225% according to an embodiment of the present invention.

[0050] Figure 4 This is a schematic diagram illustrating the variation of defect concentration-Young's modulus of indium tin oxide in an embodiment of the present invention.

[0051] Figure 5 This is a schematic diagram of the defect evolution of indium tin oxide according to an embodiment of the present invention;

[0052] Figure 6 This is a schematic diagram illustrating the change in the number of defects over time in indium tin oxide according to an embodiment of the present invention;

[0053] Figure 7 This is a schematic diagram illustrating the distance-energy variation of In-O according to an embodiment of the present invention;

[0054] Figure 8 This is a schematic diagram illustrating the distance-energy variation of Sn-O according to an embodiment of the present invention;

[0055] Figure 9 This is a schematic diagram illustrating the distance-energy variation of OO according to an embodiment of the present invention;

[0056] Figure 10 This is a schematic diagram of the structure of an indium tin oxide mechanical property simulation device according to an embodiment of the present invention;

[0057] Figure 11 This is a schematic diagram of the structure of an electronic device according to an embodiment of the present invention. Detailed Implementation

[0058] To make the above-mentioned objects, features, and advantages of the present invention more apparent and understandable, specific embodiments of the present invention will be described in detail below with reference to the accompanying drawings. Although some embodiments of the present invention are shown in the drawings, it should be understood that the present invention can be implemented in various forms and should not be construed as limited to the embodiments set forth herein. Rather, these embodiments are provided to provide a more thorough and complete understanding of the present invention. It should be understood that the accompanying drawings and embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of protection of the present invention.

[0059] It should be understood that the various steps described in the method embodiments of the present invention may be performed in different orders and / or in parallel. Furthermore, the method embodiments may include additional steps and / or omit the steps shown. The scope of the present invention is not limited in this respect.

[0060] The term "comprising" and its variations as used herein are open-ended, meaning "including but not limited to"; the term "based on" means "at least partially based on"; the term "one embodiment" means "at least one embodiment"; the term "another embodiment" means "at least one additional embodiment"; the term "some embodiments" means "at least some embodiments"; and the term "optionally" means "optional embodiments". Definitions of other terms will be given in the following description. It should be noted that the concepts of "first," "second," etc., mentioned in this invention are used only to distinguish different devices, modules, or units, and are not intended to limit the order of functions performed by these devices, modules, or units or their interdependencies.

[0061] It should be noted that the terms "a" and "a plurality of" used in this invention are illustrative rather than restrictive. Those skilled in the art should understand that, unless otherwise expressly indicated in the context, they should be understood as "one or more".

[0062] The names of the messages or information exchanged between the multiple devices in the embodiments of the present invention are for illustrative purposes only and are not intended to limit the scope of these messages or information.

[0063] In related technologies, traditional simulation methods for the mechanical properties of indium tin oxide (ITO) generally rely on a single-scale simulation framework. This limitation makes it difficult to overcome the bottleneck of characterizing cross-scale physical processes: macroscopic-scale simulation can roughly reflect the overall energy deposition law of proton irradiation, but it cannot capture microscopic mechanisms such as atomic-level lattice distortion, vacancy and interstitial atom generation; while microscopic-scale simulation can focus on local atomic interactions, it is difficult to integrate the influence of macroscopic irradiation conditions such as proton incident flux and energy distribution, resulting in the disconnection of the coupling relationship between macroscopic energy deposition and microscopic defect evolution. This single-scale simulation mode cannot accurately replicate the entire physical process of protons from their impact on the material surface, their collision with lattice atoms to produce primary recoil atoms (PKA), the collision of PKA with other atoms to trigger cascade collisions that form microscopic defects, to the accumulation of defects leading to the degradation of the material's macroscopic mechanical properties. It also cannot reproduce the transmission and correlation of physical quantities at different scales, such as the correspondence between macroscopic proton fluence, energy gradient and microscopic defect rate, and defect evolution rate. Consequently, the simulation results deviate from the data on the changes in ITO mechanical properties observed in ground tests, making it difficult to accurately quantify the impact of proton irradiation on key indicators such as stress-strain characteristics. This severely restricts the accuracy and reliability of the simulation of indium tin oxide mechanical properties and makes it difficult to meet the high-precision requirements of the aerospace field for predicting the on-orbit performance of materials.

[0064] To address the problems existing in the aforementioned related technologies, embodiments of the present invention provide a method, apparatus, and electronic device for simulating the mechanical properties of indium tin oxide.

[0065] like Figure 1 As shown in the figure, an embodiment of the present invention provides a method for simulating the mechanical properties of indium tin oxide, comprising:

[0066] S1. Based on the obtained proton environment parameters, the virtual material model of indium tin oxide is subjected to proton irradiation simulation to obtain primary recoil atom characteristic data.

[0067] Specifically, based on the required simulated irradiation environment, relevant proton environment parameters are set. For example, when simulating proton irradiation in Jupiter's space, a gradient energy point within an energy range (e.g., 0.1 MeV to 1000 MeV) is systematically set based on the actual energy spectrum data of Jupiter's space irradiation environment, along with a standardized proton fluence gradient (e.g., 5.296 × 10⁻⁶). 15 Up to 2.648×10 16 p / cm 2The process involves first identifying key environmental parameters such as the proton incident direction; then constructing a virtual model in Monte Carlo software (such as Geant4) that includes the physicochemical properties of ITO material, such as its geometry, elemental composition, and density. By simulating the trajectory, reaction process, and energy deposition of protons in ITO material, the proton irradiation process is accurately replicated. During the simulation, the generation characteristics of PKA are first accurately calculated at each energy point using low-flux proton incidence. Then, high-flux irradiation effect simulation is achieved efficiently through flux scaling. Finally, the core characteristic data of PKA are extracted through post-processing, including the PKA energy spectrum, average energy, and quantity independently statistically analyzed by indium, tin, and oxygen elements, as well as the spatial distribution information of PKA in the ITO lattice, providing accurate initial input conditions for subsequent molecular dynamics simulations.

[0068] S2, based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model, perform atomic collision simulation to obtain the defect atom concentration.

[0069] Specifically, the first step is to clarify the previously obtained primary recoil atom characteristic data, including the types of primary recoil atoms, their initial energies, initial directions of motion, and their initial positions within the ITO lattice. The indium tin oxide (ITO) expanded cell model is a larger-scale atomic model obtained by extending the original ITO basic unit cell model along the crystal axis. This model preserves the original ITO lattice structure and the proportion of ITO atoms while reducing boundary effects during the simulation, making the simulation results more closely resemble the actual material system. Then, the primary recoil atom characteristic data is imported into molecular dynamics simulation software, such as the Large-scale Atomic / Molecular Massively Parallel Simulator (LAMMPS), the Groningen Machine for Chemical Simulations (GROMACS), or the Nanoscale Molecular Dynamics Simulation software. Molecular dynamics simulation software such as Dynamics (NAMD) sets up simulation conditions for atomic collisions based on the expanded cell model. It simulates the collision process between primary recoil atoms and other lattice atoms in the expanded cell model. In this process, the energy transfer and position changes of all atoms are tracked. When an atom has enough energy to detach from its original lattice site and cannot return to its original equilibrium position within the simulation time, it is identified as a defect atom. Finally, the defect atom concentration is obtained by statistically analyzing the ratio of the number of defect atoms in the simulation system to the total number of atoms in the system. This data can directly reflect the degree of damage to the ITO lattice structure caused by proton irradiation. It can also be correlated with the changes in the conductivity and light transmittance of ITO to analyze the mechanism of irradiation damage.

[0070] S3, Construct a defect indium tin oxide model based on the defect atom concentration.

[0071] Specifically, the first step is to clarify the previously obtained defect atom concentration. This data includes the proportion of different types of defect atoms in the ITO system, such as the proportion of indium, tin, and oxygen defect atoms, as well as the vacancy distribution characteristics corresponding to these defect atoms. Then, based on the original indium tin oxide expanded cell model, and combined with the relevant data on defect atom concentration, the model is adjusted in molecular dynamics simulation software. For example, according to the corresponding proportions, a corresponding number of indium, tin, or oxygen atoms are removed from the lattice of the expanded cell model to form vacancy defects. At the same time, combined with the motion trajectory data of the primary recoil atoms, the recoil atoms that have escaped the lattice are placed in the corresponding interstitial positions to restore the actual distribution state of defect atoms after irradiation. At the same time, the original crystal form characteristics and overall atomic ratio characteristics of ITO are preserved. The final defect indium tin oxide model can be used for subsequent mechanical property simulation to analyze the impact of defects on the mechanical properties of ITO devices, and can also serve as the model basis for subsequent ITO irradiation modification research.

[0072] S4, Tensile tests are performed on the defective indium tin oxide model to obtain defect stress-strain data.

[0073] Specifically, the first step is to set the simulation conditions for the tensile test in molecular dynamics simulation software such as LAMMPS, based on the already constructed defective indium tin oxide (ITO) model. Generally, the model is first subjected to energy minimization to bring the atomic positions back to equilibrium, eliminating positional biases from model construction. Then, the stretching direction (usually chosen from the crystal axes of the ITO lattice, such as the a-axis, b-axis, or c-axis, or the actual force direction of the thin-film device), the stretching rate (which should closely match the timescale of the molecular dynamics simulation while being as close as possible to the actual stretching rate range of the experiment), and the simulated temperature and environmental pressure are set. Finally, the boundary atoms of the model are stretched at the set rate, causing the entire... During the deformation of a defective ITO model, the positional changes and interaction forces of each atom in the model are tracked in real time. Simultaneously, the stress (force per unit area, a macroscopic manifestation of interatomic interaction forces) and strain (the ratio of the model's deformation to its original size) are calculated. The resulting defect stress-strain data includes mechanical characteristic parameters such as the elastic modulus, yield strength, and fracture strength of the defective ITO model. These data can be compared with tensile test data of a defect-free ITO model to analyze the impact of defects of different proportions and distributions on the mechanical properties of ITO. This data can also provide theoretical reference for the radiation-resistant mechanical design of ITO devices in aerospace and other scenarios. Figure 2 This is the stress-strain curve of indium tin oxide when there are no defects. Figure 3 This is the stress-strain curve of indium tin oxide (ITO) at a curvature of 0.225%, where the horizontal axis represents strain and the vertical axis represents stress. Figure 4As shown, the curves of defect rate versus Young's modulus indicate that defects disrupt the lattice integrity of ITO, weaken the bonding between atoms, and make the material more susceptible to deformation during elastic deformation. Therefore, its ability to resist deformation (i.e., Young's modulus) will continue to degrade with the increase of the number of defects.

[0074] It should be noted that the virtual material model of ITO is based on its cubic bixbyite crystal structure (Sn in the In2O3 lattice). 4+ Replace part In 3+ The atomic-level periodic model (containing precise atomic coordinates, bonding relationships, and lattice constants) is used to simulate the structure, properties, and service behavior of materials at the atomic scale. Irradiation simulations of this model are conducted to study the defect evolution (such as vacancy and interstitial atom generation) of ITO materials under proton and other particle irradiation. The cascade collision simulation is chosen within an expanded-cell crystal model because expanded-cell models (such as large-size supercells) avoid the interference of boundary effects on atomic collision propagation, more realistically reproducing the spatial range and energy transfer process of cascade collisions. Furthermore, the initial crystal model is defect-free, allowing for precise tracking of irradiation-induced defect generation and evolution. Tensile tests are conducted in the trap model because the core of tensile simulation is to evaluate the impact of defects on the mechanical properties of materials (such as Young's modulus). This requires comparing the stress-strain behavior under different defect concentrations based on different defect rate models obtained from irradiation simulation. However, directly conducting tensile and cascade collision simulations simultaneously in the virtual model can lead to confusion in the results due to differences in model state (initially defect-free / defect-containing) and simulation objectives (mechanical properties / defect evolution). Therefore, by designing a scenario of "cascade collisions in an expanded-cell crystal model (to obtain a defect model) and tensile testing in a defect model (to measure mechanical properties)," we can focus on different research objectives and ensure the relevance and accuracy of the simulation results.

[0075] In this embodiment, the proton irradiation simulation based on proton environmental parameters reconstructs the energy transfer and atomic recoil process between protons and ITO atoms at the microscopic scale. The resulting primary recoil atom characteristic data is a direct result of irradiation at the microscopic scale, accurately corresponding to the microscopic details of macroscopic proton energy deposition. Subsequently, the atomic collision simulation combined with the expanded cell model completes the interaction process between microscopic recoil atoms and the lattice in a mesoscopic system. The obtained defect atom concentration connects microscopic defect evolution with mesoscopic system damage. The defect indium tin oxide model constructed based on the defect atom concentration further integrates the microscopic and mesoscopic irradiation... The damage results are transformed into a model that can be used for macroscopic mechanical property simulation. The final tensile test is conducted at the scale of microscopic mechanical testing, and stress-strain data are obtained based on the real irradiation damage model. This process realizes the reproduction of the entire physical process from the microscopic energy effect of proton incidence, the evolution of microscopic defects, to the accumulation of mesoscopic defects, and finally to the degradation of mechanical properties. It not only takes into account the cross-scale coupling effect of energy deposition and microscopic defect evolution of proton irradiation, but also ensures that each link of the simulation corresponds to the real physical process, effectively reducing the deviation between simulation results and actual experimental data, and greatly improving the accuracy of ITO mechanical property simulation.

[0076] Optionally, the step of performing proton irradiation simulation on the virtual material model of indium tin oxide based on the obtained proton environment parameters to obtain primary recoil atom characteristic data includes:

[0077] A virtual model of the indium tin oxide material was constructed based on the Monte Carlo method.

[0078] A proton irradiation environment is constructed based on the proton environment parameters, wherein the proton environment parameters include multiple protons with different energies;

[0079] The material virtual model is subjected to proton irradiation simulation in the proton irradiation environment to obtain primary recoil atom characteristic data.

[0080] In this optional embodiment, when constructing the virtual material model of indium tin oxide (ITO), Monte Carlo random sampling logic is used to restore the real structural characteristics of ITO during actual preparation. For example, random sampling is used to determine the grain orientation of polycrystalline ITO, the random distribution of grain boundaries, the random substitution ratio of indium and tin atoms, and the random generation location and proportion of intrinsic defects such as oxygen vacancies, thus avoiding structural deviations between the ideal perfect lattice model and the actual material. Subsequently, when constructing the proton irradiation environment based on proton environment parameters, the proportion of protons with different energies in the actual irradiation scenario (such as the proton energy spectrum in near-Earth space) is combined with Monte Carlo random sampling to generate a corresponding number of protons with different energies, thereby simulating the real proton irradiation energy distribution characteristics and avoiding the use of single The impact of an idealized irradiation environment for a single-energy proton on simulation accuracy was investigated. Subsequently, when simulating proton irradiation on a virtual material model using this environment, the incident position and direction of each proton were randomly sampled. This simulated the random collisions and energy transfer processes between protons and lattice atoms in the virtual indium tin oxide (ITO) model. When the energy transferred from the proton to an ITO exceeds the lattice binding energy, the atom detaches from its original lattice position and becomes a primary recoil atom. The resulting characteristic data of the primary recoil atoms (including the type, energy distribution, direction of motion, and initial position of the recoil atoms) closely resembles the random interaction patterns in the actual proton irradiation process, providing more realistic microscopic data for subsequent atomic collision simulations and the construction of defect ITO models.

[0081] For example, a virtual material model of indium tin oxide (ITO) is constructed in Monte Carlo software, such as GEANT4 Monte Carlo simulation software, Monte Carlo N particle transport program, or FLUKA Monte Carlo simulation software. This virtual material model includes a complete geometric model and a physical model. The geometric model clearly defines the shape, size, and spatial location of the material, while the physical model precisely defines the ratio of In, Sn, and O elements and the core physicochemical properties such as material density, ensuring that the model is consistent with the properties of actual ITO materials. Subsequently, based on the output of a real space environment model from deep space exploration (such as Jupiter's orbit), a proton irradiation environment that fits the actual application scenario is constructed. The proton environment parameters cover multiple protons with different energies, specifically setting a series of gradient energy points in the energy range of 0.1 MeV to 1000 MeV, along with 5.296 × 10⁻⁶ ions / units. 15 Up to 2.648×10 16 p / cm 2The proton flux gradient (which can be calculated by recalibrating GIRE based on global image features and jointly embedding the JOSE model under self-supervised conditions) ensures comprehensive energy coverage and provides a baseline condition for simulation through standardized flux. Finally, the virtual model of ITO material is simulated for proton irradiation using this proton irradiation environment. During the simulation, low-flux proton incidence simulation is first performed at each energy point to accurately capture the trajectory, reaction process, and energy deposition law of protons inside the material. Then, the characteristic data of primary recoil atoms (PKA) generated by proton irradiation in the ITO lattice are extracted, including the PKA energy spectrum, average energy, and quantity independently counted for indium, tin, and oxygen elements, as well as the spatial distribution information of PKA. Then, the simulation of high-flux proton irradiation effect is efficiently realized through flux scaling technology, ensuring that the data is both accurate and computationally efficient.

[0082] Optionally, the step of obtaining the defect atom concentration by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model includes:

[0083] The atomic percentage, energy distribution, and spatial distribution of the primary recoil atoms are obtained based on the primary recoil atom characteristic data.

[0084] Primary recoil atoms are selected from the expanded cell model based on the atomic percentage, energy distribution, and spatial distribution.

[0085] The concentration of defect atoms is obtained by simulating atomic cascade collisions using a preset initial collision energy based on the primary recoil atoms.

[0086] In this optional embodiment, the atomic proportion, energy distribution, and spatial distribution of primary recoil atoms obtained based on the primary recoil atom characteristic data are a quantitative analysis of the recoil atoms produced by the direct action of protons. The atomic proportion can clearly define the proportion of different types of atoms (indium, tin, oxygen) that become primary recoil atoms. The energy distribution can reflect the differences in the initial collision energy obtained by different primary recoil atoms. The spatial distribution can determine the initial position of these primary recoil atoms in the indium tin oxide expanded cell model. Then, primary recoil atoms are screened from the expanded cell model. This locates these atoms directly acted upon by protons in the mesoscopic model, avoiding redundancy from blindly simulating the entire model. At the same time, it can ensure that the starting point of subsequent cascade collision simulations conforms to the logic of real irradiation. Subsequently, based on the primary recoil... The implosion atom simulation uses a preset initial collision energy to simulate atomic cascade collisions. Based on the initial energy of the primary recoil atoms, it simulates the collision process between these atoms and surrounding lattice atoms. In this process, when the energy of the primary recoil atoms is transferred to the surrounding atoms, and the transferred energy exceeds the lattice binding energy of the atoms, the surrounding atoms become secondary recoil atoms. These secondary recoil atoms continue to collide with other lattice atoms, thus forming cascade collisions. After the simulation, the ratio of the number of atoms that have left their original lattice positions and cannot return to their equilibrium positions to the total number of atoms in the expanded cell model is the defect atom concentration. This process can accurately reproduce the cascade damage process caused by proton irradiation in indium tin oxide, making the obtained defect atom concentration more consistent with the real irradiation damage pattern.

[0087] For example, taking the proton irradiation simulation of indium tin oxide (ITO, mass ratio 90% In2O3, 10% SnO2) as an example, firstly, based on the primary recoil atom (PKA) characteristic data output by Monte Carlo software (such as GEANT4), key distribution information is extracted: the atomic proportions of indium, tin, and oxygen are obtained independently as follows: 65%, 8%, and 27%, respectively; the energy distribution is an energy spectrum covering the gradient energy points from 0.1 MeV to 1000 MeV, where the average energy of PKA for each element is statistically calculated as 11.7 keV for indium, 0.7 keV for tin, and 4.23 keV for oxygen; the spatial distribution is determined by proton irradiation trajectory simulation to determine the specific coordinate positions of PKA in the ITO lattice. For example, indium PKA atoms are mostly concentrated inside the lattice, while oxygen PKA atoms are more distributed in the interstitial regions of the lattice. Subsequently, for the expanded cell model obtained by LAMMPS software, the corresponding number of indium, tin, and oxygen atoms were selected based on the aforementioned atomic proportions. Then, PKA atoms meeting the criteria were identified by combining spatial distribution coordinates, ensuring that the selected atoms completely matched the PKA characteristics simulated in Monte Carlo simulations. Finally, based on the energy distribution data, an initial collision energy was preset, with 4.23 keV (corresponding to the proton irradiation environment of Jupiter orbit) selected as the core collision energy. The selected PKA atoms were given random isotropic initial velocities using the kinetic energy theorem. The atomic cascade collision process was simulated using LAMMPS software. Defect analysis algorithms from data analysis software (such as visualization molecular dynamics software and Paravii scientific data visualization software) were used to count the total number of vacancies and interstitial atoms, eliminating transient unstable defects, and finally obtaining the defect atom concentration of ITO under this irradiation condition.

[0088] Optionally, obtaining the defect atom concentration by simulating atomic cascade collisions based on the primary recoil atoms through a preset initial collision energy includes:

[0089] The primary recoil atom and its adjacent atoms are subjected to cascade collisions using the preset initial collision energy.

[0090] When the cascade collision terminates, obtain the total number of displaced atoms in the expanded cell model;

[0091] The defect atom concentration is obtained by dividing the total number of out-of-place atoms by the total number of atoms in the expanded cell model.

[0092] In this optional embodiment, the primary recoil atoms are those previously selected from the indium tin oxide (ITO) expanded cell model and generated by direct proton collisions. The preset initial collision energy is obtained from the characteristic data of the primary recoil atoms, representing the initial energy gained by the atom after being collided with a proton. During the simulation, these primary recoil atoms are controlled to collide with adjacent lattice atoms in the expanded cell model at this energy. When the energy transferred to the adjacent atom exceeds the lattice displacement threshold energy (the minimum energy required for an atom to detach from its lattice equilibrium position) of the corresponding ITO atom, this adjacent atom will detach from its original position and become a secondary recoil atom. The secondary recoil atom will continue to collide with its adjacent lattice atoms using the remaining collision energy, thus forming a chain of cascading collisions. When all When the remaining energy of the recoil atoms participating in the collisions decreases below the displacement threshold energy, making it impossible for other lattice atoms to escape their equilibrium positions, the cascade collisions terminate. At this point, the total number of displaced atoms in the expanded cell model encompasses all atoms that have escaped their original lattice equilibrium positions due to collisions with primary and secondary recoil atoms (including displaced atoms forming interstitial atoms and the atoms corresponding to the lattice vacancies they leave behind). Dividing this total number of displaced atoms by the total number of atoms in the expanded cell model yields the defect atom concentration, which is a precise quantification of the proportion of indium tin oxide (ITO) irradiation-induced defects under proton irradiation conditions. This value directly reflects the degree of damage to ITO caused by irradiation and is also a core parameter for subsequently constructing a defect ITO model that closely matches the actual irradiation state. Figure 5 The image shows the defect changes at different times for a specific PKA energy. a represents the initial state at 0 ps (picoseconds). b represents the defect change after 0.1 ps, and c represents the defect change after 1 ps. The gray spots represent defects. Figure 6 As shown in the figure, the horizontal axis represents time and the vertical axis represents the number of defects. It can be seen that the number of defects gradually increases with time and approaches stability after the cascading collision ends.

[0093] Optionally, the method for determining the termination of cascading collisions includes:

[0094] The atoms that have undergone the cascade collisions are identified as recoil atoms;

[0095] The relationship between the recoil atoms after the two collisions and the preset potential energy is determined as the corresponding atomic collision potential energy;

[0096] Based on the principle of energy conservation, the kinetic energy of the recoil atom after the collision is obtained from the potential energy of the atomic collision and the corresponding recoil atom.

[0097] When the kinetic energy of all the recoil atoms is less than the preset kinetic energy, the cascade collision is determined to terminate.

[0098] In this optional embodiment, the atoms after cascade collisions are defined as recoil atoms. This is a unified definition of all atoms participating in the collisions and escaping their original lattice positions. This includes both primary recoil atoms generated by direct proton collisions and secondary and higher-level recoil atoms generated by collisions with primary recoil atoms. Then, the corresponding atomic collision potential energy is determined by the two colliding recoil atoms and a preset potential energy relationship. This preset potential energy relationship is generally constructed based on the potential function of the interatomic interaction potential of indium tin oxide (ITO). This potential energy reflects the interaction strength between indium, tin, and oxygen atoms in ITO and can accurately calculate the potential energy change of the two recoil atoms during the collision process. Based on the principle of energy conservation, during the collision process, the two recoil atoms... The total energy (kinetic energy + potential energy) of the recoil atoms remains constant. Combining the kinetic energy before the collision with the change in potential energy during the collision, the remaining kinetic energy of each recoil atom after the collision is calculated. When the kinetic energy of all recoil atoms is less than the preset kinetic energy, the cascade collision is terminated. The preset kinetic energy is generally set as the kinetic energy corresponding to the lattice displacement threshold energy of indium tin oxide atoms. When the kinetic energy of the recoil atoms is lower than this value, it is no longer possible to provide enough energy for the adjacent lattice atoms to move away from their equilibrium positions, and thus it is impossible to continue to trigger new collisions. The setting of this termination condition can accurately match the stopping logic of real irradiation cascade collisions, avoid meaningless redundant calculations in the simulation, and ensure that the total number of displaced atoms obtained is consistent with the real irradiation damage of indium tin oxide.

[0099] Optionally, the preset potential energy relationship satisfies:

[0100] ;

[0101] Among them, E S Let r be the potential energy of the atomic collision, r be the distance between the two recoil atoms, r1 be the boundary point of the first preset interval, r2 be the boundary point of the second preset interval, Z1 and Z2 be the atomic numbers of the two recoil atoms in the collision, e be the electron charge, ε0 be the vacuum permittivity, a be the shielding length, φ be the electron shielding function, B0 be the constant term coefficient, B1 be the first term coefficient, B2 be the second term coefficient, B3 be the third term coefficient, B4 be the fourth term coefficient, B5 be the fifth term coefficient, A be the repulsion strength parameter, ρ be the repulsion attenuation constant, and C be the dispersion attraction coefficient.

[0102] It should be noted that this pre-defined potential energy relationship defines the potential energy of the recoil atoms in three segments, based on the distance r between the two recoil atoms:

[0103] When r < r1 (short spacing): the potential energy of the recoil atom is calculated using the shielded Coulomb potential form to describe the short-range interaction of atoms;

[0104] When r1≤r≤r2 (intermediate spacing): Polynomial fitting is used to calculate the recoil atom potential energy, the purpose of which is to smoothly connect the potential energy curves of short spacing and long spacing, and to ensure the continuity of potential energy and derivative.

[0105] When r > r2 (long distance): the corresponding recoil atomic potential energy is calculated through long-range interactions between atoms.

[0106] Furthermore, such as Figures 7 to 9 As shown, the curves represent the energy and distance between In-O atoms, Sn-O atoms, and OO atoms, respectively. The horizontal axis represents the interatomic distance (Å), and the vertical axis represents the interaction energy (eV), i.e., the potential energy between two atoms. Curve B corresponds to the medium-to-long-range Buckingham potential function, curve Z corresponds to the short-range ZBL potential function, and curve S is a smooth transition curve calculated from a piecewise function of a preset potential energy relationship. As can be seen from the curves in the three figures, curve S, obtained from the piecewise function of the preset potential energy relationship, can simultaneously adapt to changes in both long and short interatomic distances, thus obtaining accurate potential energy. Optionally, the recoil atom kinetic energy satisfies:

[0107] ;

[0108] Where E1 is the kinetic energy of the active recoil atom in the two colliding recoil atoms, E2 is the kinetic energy of the passive recoil atom in the two colliding recoil atoms, M1 is the atomic mass of the active recoil atom, M2 is the atomic mass of the passive recoil atom, and E... S E represents the potential energy of the atomic collision. O φ is the initial atomic potential energy before the collision of the two recoil atoms (this initial atomic potential energy can also be calculated based on the distance between the two recoil atoms before the collision through a preset potential energy relationship), and φ is the scattering angle, which is the angle between the incident direction and the scattering direction of the proton (or lattice atom) after the collision.

[0109] Optionally, the method for constructing the expanded cell model includes:

[0110] A unit cell model of the indium tin oxide was constructed based on the acquired indium tin oxide crystallographic data;

[0111] The expanded cell model is obtained by expanding the single cell model according to the preset expanded cell size, wherein the preset expanded cell size includes the preset multiple of the lattice in the X direction, the preset multiple of the lattice in the Y direction, and the preset multiple of the lattice in the Z direction.

[0112] In this optional embodiment, a unit cell model is constructed based on indium tin oxide (ITO) crystallographic data. This ITO crystallographic data typically comes from lattice parameters (such as lattice constant, atomic occupancy, and space group information) obtained experimentally through X-ray diffraction, neutron diffraction, etc. ITO usually has a cubic fluorite-type structure, where indium and tin atoms occupy cation positions and oxygen atoms occupy anion positions. The constructed unit cell model strictly adheres to these crystallographic parameters, ensuring that the atomic arrangement and lattice structure of the model are consistent with the intrinsic structure of real ITO. Then, the unit cell model is expanded according to a preset expansion size to obtain the expanded cell. The cell model, where the preset lattice multiples in the X, Y, and Z directions can be set according to the needs of subsequent irradiation simulations. For example, if it is necessary to simulate irradiation cascade collisions on a larger scale, a larger cell expansion multiple can be set. The cell expansion process involves replicating the single-cell model in the three crystal axis directions according to the preset multiples and splicing them together to form a larger-sized periodic lattice model. This expanded cell model can avoid the boundary effects caused by the small size of the single-cell model, avoid the interference of the atomic environment at the boundary on the irradiation collision process, and at the same time, it can accommodate more recoil atoms and cascade collision processes, making the subsequent data such as defect atom concentration more statistically significant.

[0113] like Figure 10 As shown, an embodiment of the present invention provides an indium tin oxide mechanical property simulation device 100, comprising:

[0114] Irradiation module 101 is used to perform proton irradiation simulation on the virtual material model of indium tin oxide based on the acquired proton environment parameters, and obtain primary recoil atom characteristic data;

[0115] The collision module 102 is used to perform atomic collision simulation to obtain the defect atom concentration based on the primary recoil atom feature data and the obtained indium tin oxide expanded cell model;

[0116] Construction module 103 is used to construct a defect indium tin oxide model based on the defect atom concentration;

[0117] The tensile module 104 is used to perform tensile tests on the defective indium tin oxide model to obtain defect stress-strain data.

[0118] The indium tin oxide mechanical property simulation device of this embodiment is used to implement the indium tin oxide mechanical property simulation method as described above. Its advantages over the prior art are the same as the advantages of the indium tin oxide mechanical property simulation method over the prior art, and will not be repeated here.

[0119] like Figure 11As shown, an electronic device 110 provided in this embodiment of the invention includes a memory 111 and a processor 112; the memory 111 is used to store a computer program; the processor 112 is used to implement the indium tin oxide mechanical property simulation method as described above when the computer program is executed.

[0120] Alternatively, an electronic device 110 includes a memory 111 and a processor 112 coupled to the memory 111; the memory 111 is configured to store a computer program; the processor 112 is configured to perform the following operations when the computer program is executed:

[0121] Based on the obtained proton environment parameters, a proton irradiation simulation was performed on the virtual material model of indium tin oxide to obtain primary recoil atom characteristic data;

[0122] The defect atom concentration is obtained by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model;

[0123] Construct a defective indium tin oxide model based on the aforementioned defect atom concentration;

[0124] Tensile tests were performed on the defective indium tin oxide model to obtain defect stress-strain data.

[0125] This invention provides a computer-readable storage medium storing a computer program. When the computer program is executed by a processor, it implements the indium tin oxide mechanical property simulation method described above.

[0126] Alternatively, a non-volatile computer-readable storage medium storing a computer program that, when executed by a processor, causes the processor to perform the following operations:

[0127] Based on the obtained proton environment parameters, a proton irradiation simulation was performed on the virtual material model of indium tin oxide to obtain primary recoil atom characteristic data;

[0128] The defect atom concentration is obtained by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model;

[0129] Construct a defective indium tin oxide model based on the aforementioned defect atom concentration;

[0130] Tensile tests were performed on the defective indium tin oxide model to obtain defect stress-strain data.

[0131] The present invention will now be described an electronic device 110 that can serve as a server or client of the present invention, which is an example of a hardware device that can be applied to various aspects of the present invention. Electronic device 110 is intended to represent various forms of digital electronic computer devices, such as laptop computers, desktop computers, workstations, personal digital assistants, servers, blade servers, mainframe computers, and other suitable computers. Electronic device 110 can also represent various forms of mobile devices, such as personal digital processors, cellular phones, smartphones, wearable devices, and other similar computing devices. The components shown herein, their connections and relationships, and their functions are merely illustrative and are not intended to limit the implementation of the invention described and / or claimed herein.

[0132] Electronic device 110 includes a computing unit that can perform various appropriate actions and processes based on a computer program stored in read-only memory (ROM) or a computer program loaded from a storage unit into random access memory (RAM). The RAM may also store various programs and data required for device operation. The computing unit, ROM, and RAM are interconnected via a bus. Input / output (I / O) interfaces are also connected to the bus.

[0133] Those skilled in the art will understand that all or part of the processes in the above embodiments can be implemented by a computer program instructing related hardware. The program can be stored in a computer-readable storage medium, and when executed, it can include the processes of the embodiments of the above methods. The storage medium can be a magnetic disk, optical disk, read-only memory (ROM), or random access memory (RAM), etc. In this application, the units described as separate components may or may not be physically separate. The components shown as units may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of the embodiments of the present invention according to actual needs. Furthermore, the functional units in the various embodiments of the present invention can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit. The integrated units can be implemented in hardware or as software functional units.

[0134] While the present invention has been disclosed above, its scope of protection is not limited thereto. Those skilled in the art can make various changes and modifications without departing from the spirit and scope of the present invention, and all such changes and modifications will fall within the scope of protection of the present invention.

Claims

1. A method for simulating the mechanical properties of indium tin oxide, characterized in that, include: Based on the obtained proton environment parameters, a proton irradiation simulation was performed on the virtual material model of indium tin oxide to obtain primary recoil atom characteristic data; The defect atom concentration is obtained by performing atomic collision simulation based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model; Construct a defective indium tin oxide model based on the aforementioned defect atom concentration; Tensile tests were performed on the defective indium tin oxide model to obtain defect stress-strain data; The step of obtaining the defect atom concentration through atomic collision simulation based on the primary recoil atom characteristic data and the acquired indium tin oxide expanded cell model includes: The atomic percentage, energy distribution, and spatial distribution of the primary recoil atoms are obtained based on the primary recoil atom characteristic data. Primary recoil atoms are selected from the expanded cell model based on the atomic percentage, energy distribution, and spatial distribution. Based on the primary recoil atoms, the concentration of defect atoms is obtained by simulating atomic cascade collisions using a preset initial collision energy; The step of obtaining the defect atom concentration by simulating atomic cascade collisions using a preset initial collision energy based on the primary recoil atom includes: The primary recoil atom and its neighboring atoms are subjected to cascade collisions using the preset initial collision energy. When the cascade collision terminates, obtain the total number of displaced atoms in the expanded cell model; The defect atom concentration is obtained by dividing the total number of out-of-place atoms by the total number of atoms in the expanded cell model. The method for determining the termination of cascading collisions includes: The atoms that have undergone the cascade collisions are identified as recoil atoms; The relationship between the recoil atoms after the two collisions and the preset potential energy is determined as the corresponding atomic collision potential energy; Based on the principle of energy conservation, the kinetic energy of the recoil atom after the collision is obtained from the potential energy of the atomic collision and the corresponding recoil atom. When the kinetic energy of all the recoil atoms is less than the preset kinetic energy, the cascade collision is determined to terminate.

2. The method for simulating the mechanical properties of indium tin oxide according to claim 1, characterized in that, The process of performing proton irradiation simulation on the virtual material model of indium tin oxide based on the acquired proton environment parameters to obtain primary recoil atom characteristic data includes: A virtual model of the indium tin oxide material was constructed based on the Monte Carlo method. A proton irradiation environment is constructed based on the proton environment parameters, wherein the proton environment parameters include multiple protons with different energies; The material virtual model is subjected to proton irradiation simulation in the proton irradiation environment to obtain the primary recoil atom characteristic data.

3. The method for simulating the mechanical properties of indium tin oxide according to claim 1, characterized in that, The preset potential energy relationship satisfies: ； Among them, E S Let r be the potential energy of the atomic collision, r be the distance between the two recoil atoms, r1 be the boundary point of the first preset interval, r2 be the boundary point of the second preset interval, Z1 and Z2 be the atomic numbers of the two recoil atoms in the collision, e be the electron charge, ε0 be the vacuum permittivity, a be the shielding length, φ be the electron shielding function, B0 be the constant term coefficient, B1 be the first term coefficient, B2 be the second term coefficient, B3 be the third term coefficient, B4 be the fourth term coefficient, B5 be the fifth term coefficient, A be the repulsion strength parameter, ρ be the repulsion attenuation constant, and C be the dispersion attraction coefficient.

4. The method for simulating the mechanical properties of indium tin oxide according to claim 1, characterized in that, The kinetic energy of the recoil atom satisfies: ； Where E1 is the kinetic energy of the active recoil atom in the two colliding recoil atoms, E2 is the kinetic energy of the passive recoil atom in the two colliding recoil atoms, M1 is the atomic mass of the active recoil atom, M2 is the atomic mass of the passive recoil atom, and E... S E represents the potential energy of the atomic collision. O Let φ be the initial atomic potential energy before the collision of the two recoil atoms, and φ be the scattering angle.

5. The method for simulating the mechanical properties of indium tin oxide according to claim 1, characterized in that, The method for constructing the expanded cell model includes: A unit cell model of the indium tin oxide was constructed based on the acquired indium tin oxide crystallographic data; The expanded cell model is obtained by expanding the single cell model according to the preset expanded cell size, wherein the preset expanded cell size includes the preset multiple of the lattice in the X direction, the preset multiple of the lattice in the Y direction, and the preset multiple of the lattice in the Z direction.

6. A device for simulating the mechanical properties of indium tin oxide, characterized in that, include: The irradiation module is used to perform proton irradiation simulation on the virtual material model of indium tin oxide based on the acquired proton environment parameters, and to obtain primary recoil atom characteristic data. The collision module is used to perform atomic collision simulations based on the primary recoil atom characteristic data and the obtained indium tin oxide expanded cell model to obtain the defect atom concentration. The step of obtaining the defect atom concentration through atomic collision simulation based on the primary recoil atom characteristic data and the acquired indium tin oxide expanded cell model includes: The atomic percentage, energy distribution, and spatial distribution of the primary recoil atoms are obtained based on the primary recoil atom characteristic data. Primary recoil atoms are selected from the expanded cell model based on the atomic percentage, energy distribution, and spatial distribution. Based on the primary recoil atoms, the concentration of defect atoms is obtained by simulating atomic cascade collisions using a preset initial collision energy; The step of obtaining the defect atom concentration by simulating atomic cascade collisions using a preset initial collision energy based on the primary recoil atom includes: The primary recoil atom and its neighboring atoms are subjected to cascade collisions using the preset initial collision energy. When the cascade collision terminates, obtain the total number of displaced atoms in the expanded cell model; The defect atom concentration is obtained by dividing the total number of out-of-place atoms by the total number of atoms in the expanded cell model. The method for determining the termination of cascading collisions includes: The atoms that have undergone the cascade collisions are identified as recoil atoms; The relationship between the recoil atoms after the two collisions and the preset potential energy is determined as the corresponding atomic collision potential energy; Based on the principle of energy conservation, the kinetic energy of the recoil atom after the collision is obtained from the potential energy of the atomic collision and the corresponding recoil atom. When the kinetic energy of all the recoil atoms is less than the preset kinetic energy, the cascade collision is determined to terminate. A construction module is used to construct a defective indium tin oxide model based on the defect atom concentration; The tensile module is used to perform tensile tests on the defective indium tin oxide model to obtain defect stress-strain data.

7. An electronic device, characterized in that, Including memory and processor; The memory is used to store computer programs; The processor is configured to implement the indium tin oxide mechanical property simulation method as described in any one of claims 1 to 5 when executing the computer program.

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