Simulation method for obtaining amorphous SiOC atom dislocation energy based on molecular dynamics simulation

Abstract

The invention relates to a simulation method for obtaining amorphous SiOC atom abscission energy based on molecular dynamics simulation, which utilizes the characteristics of long-range disorder and isotropy of an amorphous material, selects reasonable criteria, and finds the atom abscission energy in the amorphous material through an attempt method and a dichotomy, so as to obtain the amorphous SiOC atom abscission energy. The processes of automatic and batch molecular dynamics parameter setting, task creation and operation, result judgment and the like are achieved through programming, combination with open-source molecular dynamics simulation software is completed, and basic data used for counting atomic off-site energy is obtained. According to the method, rapid, automatic and batch combination with molecular dynamics calculation software is achieved through programming, time and economic cost are greatly saved, and meanwhile the phenomena of careless mistakes and non-uniform calculation parameters caused by a large amount of operation are avoided. In addition, operation is simple, key parameters are adjustable, and expansibility is high.

Description

Technical Field

[0001] The invention belongs to the field of radiation damage simulation of amorphous ceramic materials and relates to a method for automatically and batch calculating atomic dissociation energy based on molecular dynamics simulation. Background Art

[0002] Ceramic-based materials, due to their strong covalent and ionic bonds, typically exhibit excellent high-temperature structural properties, mechanical stability, and corrosion resistance, as well as excellent resistance to radiation damage, making them one of the best candidates for future nuclear structural materials. Ceramic-based nuclear structural materials can be divided into crystalline and amorphous materials. Silicon carbide (SiC), among them, is a crystalline ceramic with a long-range ordered atomic arrangement and numerous crystal forms. Studies have found that SiC ceramics exhibit common characteristics of radiation damage to crystals: upon bombardment by high-energy particles, the particles interact with the lattice atoms, generating a large number of dislocated atoms, which in turn triggers a cascade of damage and generates lattice defects. These defects migrate and aggregate, altering the material's microstructure and even causing phenomena such as amorphization and radiation swelling, significantly impacting the material's structural stability and overall performance. In contrast, numerous reported amorphous materials, such as SiO2 glass, borosilicate, and alkali metal silicate glasses, do not generate dislocated atoms or lattice defects under irradiation conditions.

[0003] In summary, when a material system is bombarded by high-energy particles, severe cascade damage will occur inside the material, causing a large number of atoms to be dislocated. Therefore, in the process of simulation or experimental evaluation, it is crucial to accurately obtain the atomic dislocation energy of each atom in the system. In the crystal structure, atomic dislocation energy represents the minimum energy for an atom to leave its initial lattice position. Unlike crystals, amorphous materials usually present an irregular and chaotic arrangement, and determining the atomic dislocation energy in amorphous systems is crucial. However, there are many factors that affect atomic dislocation energy, such as force field selection, microstructure, and ion bombardment direction. Therefore, how to quickly obtain statistically significant and accurate atomic dislocation energy is a huge challenge. Summary of the Invention

[0004] In order to obtain statistically significant and accurate atomic off-state energy, the present invention aims to utilize the characteristics of long-range disorder and isotropy of amorphous materials, select reasonable criteria, explore the atomic off-state energy in amorphous materials by trial and error, and use the prepared Shell script program to realize batch molecular dynamics calculation to obtain basic data for statistical atomic off-state energy. The present invention ultimately realizes the fast, automatic, batch and open source molecular dynamics calculation software LAMMPS, which saves a lot of time cost of scientific researchers and avoids the omissions and non-uniformity of calculation parameters caused by a large number of operations. In addition, the script program for the simulation of amorphous SiOC atomic off-state energy is simple to operate, the key parameters are adjustable, and the scalability is strong.

[0005] In order to achieve the above object, the present invention provides the following technical solution: a simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation, comprising the following steps:

[0006] 1) Constructing the atomic structure model of amorphous SiOC using melt annealing method;

[0007] 2) For a certain target atom in the amorphous SiOC atomic structure model, an initial off-position energy configuration is performed using a script program; the molecular dynamics simulation input file is generated and executed according to the script program to obtain the atomic spatial coordinate information;

[0008] 3) Obtain the actual displacement of the target atom based on the atomic spatial coordinate information, and compare the actual displacement of the target atom with the displacement threshold;

[0009] If the actual displacement of the target atom is less than the displacement threshold, the initial off-position energy is less than the atomic off-position energy, and the value of the next round of initial off-position energy allocation is increased;

[0010] If the actual displacement of the target atom is greater than or equal to the displacement threshold, the allocated initial off-position energy is greater than or equal to the atomic off-position energy, and the value of the next round of initial off-position energy allocation is reduced;

[0011] Return to step 2), when the initial off-position energy threshold value assigned in two consecutive rounds is less than the energy iteration threshold value, the iterative calculation is stopped, and the last assigned initial off-position energy is used as the atomic off-position energy obtained based on the molecular dynamics simulation;

[0012] 4) Return to step 2) to obtain multiple atomic off-energies of the current target atom obtained based on molecular dynamics simulation; use the atomic off-energies as the horizontal coordinate and the energy probability density as the vertical coordinate, and use the Lorentz fitting method to fit, and the obtained peak position is used as the final atomic off-energies of the target atom.

[0013] The initial off-position energy configuration of a certain target atom in the amorphous SiOC atomic structure model is performed by a script program, including the following steps:

[0014] Set the parameters for molecular dynamics simulation, including target atom species, initial off-position energy, minimum and maximum off-position energy thresholds, displacement threshold, and energy iteration threshold;

[0015] Randomly select an atom of the element to be calculated as the target atom, obtain its atomic number, assign it an initial off-position energy as the initial energy to trigger the displacement of the selected atom, and set the minimum lower limit and maximum upper limit of the off-position energy threshold;

[0016] Generate a script program based on the parameters of the molecular dynamics simulation run, the target atoms and their configuration.

[0017] The initial off-potential energy is 100 eV, and the kinetic energy thresholds of the minimum lower limit and the maximum upper limit are 0 and 1000 eV respectively; the off-potential energy direction is randomly set to a vector direction.

[0018] The script program is used to generate and execute the molecular dynamics simulation input file, the simulation step length is not less than 4000 steps, and the maximum displacement of each atomic step is limited to less than

[0019] Selection of displacement threshold in amorphous SiOC The energy iteration threshold was set to 0.005 eV, and the kinetic energy value of each iteration was determined using the dichotomy method.

[0020] The target atoms in the amorphous SiOC atomic structure model include any one of Si, O, and C elements.

[0021] A simulation device for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation, comprising a memory and a processor; the memory is used to store a computer program; the processor is used to implement the simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation when executing the computer program.

[0022] A computer-readable storage medium stores a computer program. When the computer program is executed by a processor, a simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation is implemented.

[0023] The present invention has the following beneficial effects and advantages:

[0024] 1. Taking advantage of the long-range disorder and isotropy of amorphous materials, the Shell script program of the present invention is used to implement the creation, execution, and post-processing analysis of batch molecular dynamics simulation tasks. This process uses trial and error and dichotomy methods to explore the dissociation energy of each element in the amorphous material;

[0025] 2. Through programming, this system enables rapid, automatic, and batch integration with molecular dynamics calculation software, significantly saving time and money while avoiding errors and inconsistent calculation parameters that can arise from extensive operations. Furthermore, the system is simple to operate, key parameters are adjustable, and it offers strong scalability.

[0026] 3. The dissociation energy obtained by this method has statistical significance, and the atomic dissociation energy of different elements can be quickly obtained based on the structural model, solving the problem of difficulty in obtaining atomic dissociation energy. BRIEF DESCRIPTION OF THE DRAWINGS

[0027] Figure 1 Schematic diagram of the process of calculating the atomic dissociation energy of amorphous SiOC based on molecular dynamics simulation;

[0028] Figure 2 Example of amorphous SiOC atomic structure model;

[0029] Figure 3 Statistical results of the atomic dissociation energy of amorphous SiOC. DETAILED DESCRIPTION

[0030] The present invention will be further described in detail below with reference to the accompanying drawings and embodiments.

[0031] The present invention discloses a simulation method for obtaining the atomic dissociation energy of amorphous SiOC based on molecular dynamics simulation, which belongs to the field of irradiation damage simulation of amorphous ceramic materials. The present invention utilizes the characteristics of long-range disorder and isotropy of amorphous materials, selects reasonable criteria, explores the atomic dissociation energy in amorphous materials through trial and error, and uses a compiled Shell script program to implement batch molecular dynamics calculations to obtain basic data for statistical atomic dissociation energy. The present invention ultimately achieves fast, automatic, batch and open source molecular dynamics calculation software LAMMPS, which greatly saves the time cost of scientific researchers and avoids omissions and inconsistent calculation parameters due to a large number of operations. In addition, key parameters in the calculation process are adjustable and scalable. The data obtained by this method when calculating the atomic dissociation energy show uniformity and richness, and the obtained atomic dissociation energy is accurate and statistically significant.

[0032] The amorphous SiOC atomic dissociation energy method uses Shell scripting to automate batch molecular dynamics parameter setting, task creation, execution, result evaluation, and cyclic calculations. This method integrates with the open-source molecular dynamics simulation software LAMMPS. The automated parameter setting and task creation require consistent statistical uniformity and richness of the data.

[0033] The present invention comprises the following steps:

[0034] 1) Using the open-source molecular dynamics simulation software LAMMPS, a melt annealing method was used to construct an amorphous SiOC atomic structure model with a certain element ratio. The constructed structure model was fully relaxed at room temperature and pressure to achieve complete equilibrium in structure, energy, and density, thereby obtaining the final amorphous SiOC atomic structure model.

[0035] 2) Calculate the atomic dissociation energies of Si, O, and C elements in the amorphous SiOC atomic structure model obtained in the previous step one by one. When calculating the atomic dissociation energies, it is necessary to execute the Shell script program for the atomic dissociation energies of amorphous SiOC of the present invention:

[0036] First, by setting the parameters in the script program of the present invention, including controlling the target atomic species, initial off-potential energy, the minimum lower limit and maximum upper limit of the off-potential energy threshold, the displacement threshold, the energy iteration threshold, and key parameters for molecular dynamics simulation operation;

[0037] Then, based on the script program parameter settings, an atom of the element type to be calculated is randomly selected as the target atom, and its atomic number is obtained. A suitable initial dissociation energy is assigned to it as the initial energy to trigger the displacement of the selected atom. At the same time, the minimum lower limit and maximum upper limit of the dissociation energy threshold are set to limit the range of atomic dissociation energy in amorphous materials explored by the trial method.

[0038] Then, the script program of the present invention is used to automatically generate input files for running the open source software LAMMPS;

[0039] 3) Based on the open source software LAMMPS running input file generated in the above steps, the script program of the present invention is used to realize automated, batch scheduling and operation of the open source software LAMMPS, perform molecular dynamics simulations of a specific time step, and limit the maximum atomic displacement at each step to prevent system instability;

[0040] 4) After step 3), the open-source molecular dynamics simulation software LAMMPS outputs a molecular dynamics output file containing atomic spatial coordinate information. The present invention further uses an amorphous SiOC atomic off-position energy shell script program to read the atomic coordinate information in the output file, calculate the actual displacement of the target atom, and determine whether to iterate steps 2) to 4) and the exact value of the next round of initial off-position energy distribution by comparing the actual displacement of the target atom with the displacement threshold.

[0041] Among them, if the atomic displacement is less than the displacement threshold, it is determined that the above kinetic energy is less than the atomic off-potential energy, and the value of the initial off-potential energy allocation in the next round needs to be increased; if the atomic displacement is greater than or equal to the displacement threshold, it is determined that the allocated kinetic energy is greater than or equal to the atomic off-potential energy, and the value of the initial off-potential energy allocation in the next round needs to be further reduced; when the initial off-potential energy thresholds allocated in two rounds of calculation are less than the energy iteration threshold, the iterative calculation is stopped, and the final allocated initial off-potential energy is recorded as the atomic off-potential energy obtained based on molecular dynamics simulation;

[0042] 5) To obtain statistically significant atomic dissociation energy results for a single element, steps 1) through 4) are repeated independently to obtain a large amount of atomic dissociation energy data for a specific element. Finally, the amorphous SiOC atomic dissociation energy shell script program of the present invention performs a statistical fitting analysis on the obtained data using the Lorentz fitting method, with atomic dissociation energy as the horizontal axis and energy probability density as the vertical axis. The resulting peak position is recorded as the final atomic dissociation energy of the specific element.

[0043] Preferably, in step 2), the initial off-potential energy is assigned to be 100 eV, the minimum lower limit and the maximum upper limit off-potential energy thresholds are 0 and 1000 eV respectively; the off-potential energy direction is randomly set to a vector direction;

[0044] Preferably, in step 3), the NVE ensemble is selected to perform molecular dynamics calculations for no less than 4000 steps, and the maximum displacement of atoms per step is limited to less than

[0045] Preferably, in step 4), the displacement threshold in amorphous SiOC is selected from The energy iteration threshold was set to 0.005 eV, and the kinetic energy value of each iteration was determined using the dichotomy method;

[0046] Preferably, in step 5), the number of independent calculations is not less than 100 times.

[0047] See also Figure 1 , combined with the flow chart of the calculation of the dissociation energy, the implementation method of the present invention for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation is described, comprising the following steps:

[0048] 1) Using the open-source molecular dynamics simulation software LAMMPS, a melt annealing method was used to construct an amorphous SiOC atomic structure model with a certain element ratio. The constructed structure model was fully relaxed at room temperature and pressure to achieve complete equilibrium in structure, energy, and density, thereby obtaining the final amorphous SiOC atomic structure model.

[0049] 2) Calculate the atomic dissociation energies of Si, O, and C elements in the amorphous SiOC atomic structure model obtained in the previous step one by one. When calculating the atomic dissociation energies, it is necessary to execute the Shell script program for the atomic dissociation energies of amorphous SiOC of the present invention:

[0050] First, by setting the parameters in the script program of the present invention, including controlling the target atomic species, initial off-potential energy, the minimum lower limit and maximum upper limit of the off-potential energy threshold, the displacement threshold, the energy iteration threshold, and key parameters for molecular dynamics simulation operation, etc.; wherein, the initial off-potential energy is allocated to 100 eV, the minimum lower limit and maximum upper limit of the off-potential energy threshold are set to 0 and 1000 eV respectively, the off-potential energy direction is randomly set to a vector direction, and the allocated initial off-potential energy is vector-decomposed according to the off-potential energy direction;

[0051] Then, based on the script program parameter settings, an atom of the element type to be calculated is randomly selected as the target atom, and its atomic number is obtained. A suitable initial dissociation energy is assigned to it as the initial energy to trigger the displacement of the selected atom. At the same time, the minimum lower limit and maximum upper limit of the dissociation energy threshold are set to limit the range of atomic dissociation energy in amorphous materials explored by the trial method.

[0052] Then, the script program of the present invention is used to automatically generate input files for running the open source software LAMMPS;

[0053] 3) Based on the open source software LAMMPS running input file generated in the above steps, the script program of the present invention is used to realize the automation, batch scheduling and operation of the open source software LAMMPS, and perform molecular dynamics simulations of no less than 4000 steps. The ensemble selected during the simulation is the NVE ensemble, and the maximum displacement of atoms per step is limited to less than Prevent system instability.

[0054] 4) After step 3), the molecular dynamics simulation open source software LAMMPS will output a molecular dynamics output file containing atomic spatial coordinate information. The present invention further uses the amorphous SiOC atomic off-position energy Shell script program to read the atomic coordinate information of the above output file, calculate the actual displacement of the target atom, and determine whether to iterate and execute steps 2) to 4) and the exact value of the next round of initial off-position energy distribution by comparing the actual displacement of the target atom with the displacement threshold; the displacement thresholds of the three elements in amorphous SiOC are all selected The energy iteration threshold for each calculation was set to 0.005 eV, and the kinetic energy value for each iteration was determined using the dichotomy method;

[0055] Among them, if the atomic displacement is less than the displacement threshold, it is determined that the above kinetic energy is less than the atomic off-potential energy, and the value of the initial off-potential energy allocation in the next round needs to be increased; if the atomic displacement is greater than or equal to the displacement threshold, it is determined that the allocated kinetic energy is greater than or equal to the atomic off-potential energy, and the value of the initial off-potential energy allocation in the next round needs to be further reduced; when the initial off-potential energy thresholds allocated in two rounds of calculation are less than the energy iteration threshold, the iterative calculation is stopped, and the final allocated initial off-potential energy is recorded as the atomic off-potential energy obtained based on molecular dynamics simulation;

[0056] 5) To obtain statistically significant atomic dissociation energy results for a single element, perform steps 1) through 4) above at least 100 independent calculations to obtain sufficient atomic dissociation energy data for the element. Finally, the amorphous SiOC atomic dissociation energy shell script program of the present invention performs a statistical fitting analysis on the obtained data using the Lorentz fitting method, with atomic dissociation energy as the horizontal axis and energy probability density as the vertical axis. The resulting peak position is recorded as the final atomic dissociation energy of the element.

[0057] Example:

[0058] In this example, an amorphous SiOC atomic model is constructed as the research object. The total number of atoms is 4000, of which the number of Si, O and C atoms is 1228, 1844 and 928 respectively. The initial kinetic energy is set to 100 eV. The number of molecular dynamics simulation steps is 4000. The displacement threshold is Five initial structures were constructed, and the off-potential energy was calculated 20 times for each structure, for a total of 100 independent calculations. The specific steps are as follows:

[0059] Step 1: Using the open source molecular dynamics simulation software LAMMPS, the melt annealing method is used to construct an amorphous SiOC atomic structure model with a certain element ratio. The model contains a total of 4000 atoms, of which the number of Si, O and C atoms are 1228, 1844 and 928 respectively. The constructed structural model is fully relaxed at room temperature and pressure to achieve complete equilibrium in structure, energy and density, thereby obtaining the final amorphous SiOC atomic structure model, as shown in the figure. Figure 2 As shown in the figure, it can be found that the structure is amorphous, with a large amount of free carbon dispersed in the matrix, which is a typical amorphous SiOC structure.

[0060] Step 2: Calculate the atomic dissociation energies of Si, O, and C elements in the amorphous SiOC atomic structure model obtained in the previous step one by one. When calculating the atomic dissociation energies, it is necessary to execute the Shell script program for the atomic dissociation energies of amorphous SiOC of the present invention:

[0061] First, by setting the parameters in the script program of the present invention, including controlling the target atomic species, initial off-potential energy, the minimum lower limit and maximum upper limit of the off-potential energy threshold, the displacement threshold, the energy iteration threshold, and key parameters for molecular dynamics simulation operation, etc.; wherein, the initial off-potential energy is allocated to 100 eV, the minimum lower limit and maximum upper limit of the off-potential energy threshold are set to 0 and 1000 eV respectively, the off-potential energy direction is randomly set to a vector direction, and the allocated initial off-potential energy is vector-decomposed according to the kinetic energy direction;

[0062] Then, based on the script program parameter settings, an atom of the element type to be calculated is randomly selected as the target atom, and its atomic number is obtained. A suitable initial dissociation energy is assigned to it as the initial energy to trigger the displacement of the selected atom. At the same time, the minimum lower limit and maximum upper limit of the dissociation energy threshold are set to limit the range of atomic dissociation energy in amorphous materials explored by the trial method.

[0063] Then, the script program of the present invention is used to automatically generate input files for running the open source software LAMMPS;

[0064] Step 3: Based on the open source software LAMMPS running input file generated in the above steps, the script program of the present invention is used to realize the automation, batch scheduling and operation of the open source software LAMMPS, and perform 4000 steps of molecular dynamics simulation. The ensemble is selected as the NVE ensemble during the simulation, and the maximum displacement of atoms per step is limited to less than Prevent system instability.

[0065] Step 4: After step 3), the molecular dynamics simulation open source software LAMMPS will output a molecular dynamics output file containing atomic spatial coordinate information. The present invention further uses the amorphous SiOC atomic off-position energy Shell script program to read the atomic coordinate information of the above output file, calculate the actual displacement of the target atom, and determine whether it is necessary to iteratively execute steps 2) to 4) and the exact value of the next round of initial off-position energy distribution by comparing the actual displacement of the target atom with the displacement threshold; the displacement thresholds of the three elements in amorphous SiOC are all selected The energy iteration threshold for each calculation was set to 0.005 eV, and the kinetic energy value for each iteration was determined using the dichotomy method;

[0066] Step 5: In order to obtain statistically significant results of atomic dissociation potential of a single element, the above steps 1) to 4) are calculated 100 times independently to obtain sufficient atomic dissociation potential data of SiOC element. Finally, the atomic dissociation potential Shell script program involved in the present invention uses the Lorentz fitting method to perform statistical fitting analysis on the above obtained data with atomic dissociation potential as the horizontal coordinate and energy probability density as the vertical coordinate. The obtained peak position is recorded as the atomic dissociation potential of the three elements of amorphous Si, O, and C. To obtain the atomic dissociation potential of Si, O and C elements in amorphous SiOC, see Figure 3 From the results, it can be found that the atomic dissociation energy peaks of Si, O and C elements in amorphous SiOC are 24.72, 19.72 and 23.76 eV respectively.

[0067] In summary, the present invention discloses a simulation method for obtaining the atomic dissociation energy of amorphous SiOC based on molecular dynamics simulation. The method utilizes the long-range disorder and isotropy characteristics of amorphous materials, selects reasonable criteria, explores the atomic dissociation energy in amorphous materials by trial and error, and uses a prepared Shell script program to implement batch molecular dynamics calculations to obtain basic data for statistical atomic dissociation energy. The present invention ultimately achieves fast, automatic, batch and open source molecular dynamics calculation software LAMMPS, which greatly saves the time cost of scientific researchers and avoids the omissions and inconsistent calculation parameters caused by a large number of operations. In addition, the operation is simple, the key parameters are adjustable, and the scalability is strong.

[0068] The above content is only for explaining the technical idea of ​​the present invention and cannot be used to limit the protection scope of the present invention. Any changes made on the basis of the technical solution in accordance with the technical idea proposed by the present invention shall fall within the protection scope of the claims of the present invention.

Claims

1. A simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation, characterized in that: The following steps are involved: 1) The atomic structure model of amorphous SiOC was constructed by melt annealing method; 2) For a certain target atom in the amorphous SiOC atomic structure model, the initial off-position energy configuration is performed through a script program; the molecular dynamics simulation input file is generated and executed according to the script program to obtain the atomic space coordinate information; 3) Obtaining the actual displacement of the target atom according to the atomic spatial coordinate information, and comparing the actual displacement of the target atom with the displacement threshold; If the actual displacement of the target atom is less than the displacement threshold, the initial off-position energy is less than the atomic off-position energy, and the value of the next round of initial off-position energy allocation is increased; If the actual displacement of the target atom is greater than or equal to the displacement threshold, the allocated initial off-position energy is greater than or equal to the atomic off-position energy, and the value of the next round of initial off-position energy allocation is reduced; Return to step 2), when the initial off-position energy thresholds allocated in two consecutive rounds are less than the energy iteration threshold, the iterative calculation is stopped, and the last allocated initial off-position energy is used as the atomic off-position energy obtained based on the molecular dynamics simulation; 4) Return to step 2) to obtain multiple atomic dissociation energies of the current target atom obtained based on molecular dynamics simulation; The Lorentz fitting method is used to fit the atomic dissociation energy as the horizontal axis and the energy probability density as the vertical axis, and the obtained peak position is used as the atomic dissociation energy of the target atom.

2. The method for simulating the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation according to claim 1, characterized in that: The initial off-position energy configuration of a certain target atom in the amorphous SiOC atomic structure model is performed by a script program, including the following steps: Set the parameters for molecular dynamics simulation, including target atom type, initial off-position energy, minimum lower limit and maximum upper limit of off-position energy threshold, displacement threshold, and energy iteration threshold; Randomly select an atom of the element type to be calculated as the target atom, obtain its atomic number, assign it an initial off-position energy as the initial energy to trigger the displacement of the selected atom, and set the minimum lower limit and maximum upper limit of the off-position energy threshold; Generate a script program based on the parameters of the molecular dynamics simulation run, the target atoms and their configuration.

3. The method for simulating the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation according to claim 1, characterized in that: The initial off-position energy is 100 eV, and the kinetic energy thresholds of the minimum lower limit and the maximum upper limit are 0 and 1000 eV respectively; and the off-position energy direction is randomly set to a vector direction.

4. The method for simulating the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation according to claim 1, characterized in that: The script program is used to generate and execute the molecular dynamics simulation input file, the simulation step length is not less than 4000 steps, and the maximum displacement of atoms per step is limited to less than 5. The method for simulating the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation according to claim 1, characterized in that: Selection of displacement threshold in amorphous SiOC The energy iteration threshold was set to 0.005 eV, and the kinetic energy value of each iteration was determined using the dichotomy method.

6. The method for simulating the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation according to claim 1, characterized in that: The target atoms in the amorphous SiOC atomic structure model include any one of Si, O, and C elements.

7. A simulation device for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation, characterized in that: It comprises a memory and a processor; the memory is used to store a computer program; the processor is used to implement a simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation as described in any one of claims 1 to 6 when executing the computer program.

8. A computer-readable storage medium, characterized in that: The storage medium stores a computer program, and when the computer program is executed by the processor, a simulation method for obtaining the dissociation energy of amorphous SiOC atoms based on molecular dynamics simulation as described in any one of claims 1 to 6 is implemented.

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