A simulation method for obtaining off-lattice energy of amorphous SiOC based on molecular dynamics simulation

Abstract

The application relates to a simulation method for obtaining an atomic off-site energy of amorphous SiOC based on molecular dynamics simulation, which is characterized by long-range disorder and isotropy of amorphous materials, reasonable criteria are selected, the atomic off-site energy in the amorphous material is explored through a trial method and a dichotomy method, automatic and batch molecular dynamics parameter setting, task creation and running, result judgment and other processes are realized through programming, the open source molecular dynamics simulation software is combined, and basic data for statistical atomic off-site energy are obtained. The application realizes rapid, automatic and batch combination of the molecular dynamics calculation software through programming, a large amount of time and economic cost is saved, and the phenomena of mistakes and non-uniform calculation parameters due to a large number of operations are avoided. In addition, the operation is simple, key parameters are adjustable, and the expansibility is strong.

Description

Technical Field

[0001] This invention belongs to the field of irradiation damage simulation of amorphous ceramic materials, and relates to a method for automatically and batch calculating atomic exposition energy based on molecular dynamics simulation. Background Technology

[0002] Ceramic-based materials, due to their strong covalent and ionic bonds, typically possess excellent high-temperature structure, mechanical stability, and corrosion resistance, along with superior resistance to radiation damage, making them one of the best candidates for future nuclear structure materials. Ceramic-based nuclear structure materials can be divided into crystalline and amorphous materials. Among them, silicon carbide (SiC) is a crystalline ceramic with long-range ordered atomic arrangement and numerous crystal forms. Studies have found that SiC ceramics exhibit common characteristics of crystalline irradiation damage: when bombarded by high-energy particles, the particles interact with lattice atoms, generating a large number of exoskeletal atoms, resulting in cascade damage and the formation of lattice defects. These defects migrate and aggregate, altering the material's microstructure and even leading to amorphization and irradiation swelling, significantly affecting the material's structural stability and overall performance. Conversely, many reported amorphous materials, such as SiO2 glass, borosilicates, and alkali metal silicate glasses, do not produce exoskeletal atoms or lattice defects under irradiation conditions.

[0003] In summary, when a material system is bombarded by high-energy particles, severe cascade damage occurs within the material, causing a large number of atoms to displace. Therefore, accurately obtaining the atomic dislocation energy of each atom in the system is crucial in simulation or experimental evaluation. In a crystal structure, atomic dislocation energy represents the minimum energy required for an atom to leave its initial lattice position. Unlike crystals, amorphous materials typically exhibit a random and disordered arrangement, making the determination of atomic dislocation energy in amorphous systems critical. However, numerous factors influence atomic dislocation energy, such as the choice of force field, microstructure, and ion bombardment direction. Therefore, rapidly obtaining statistically significant and accurate atomic dislocation energies presents a significant challenge. Summary of the Invention

[0004] To obtain statistically significant and accurate atomic expulsion energies, this invention aims to utilize the long-range disorder and isotropic characteristics of amorphous materials, select appropriate criteria, and explore atomic expulsion energies in amorphous materials through a trial-and-error method. A custom-written shell script program is used to perform batch molecular dynamics calculations to obtain basic data for statistical analysis of atomic expulsion energies. This invention ultimately achieves rapid, automated, batch processing in conjunction with the open-source molecular dynamics software LAMMPS, significantly saving researchers' time and avoiding errors and inconsistencies in calculation parameters that can occur with large-scale operations. Furthermore, the script program for simulating atomic expulsion energies in amorphous SiOC is simple to operate, with adjustable key parameters and strong scalability.

[0005] To achieve the above objectives, the present invention provides the following technical solution: a simulation method for obtaining the atomic dislocation energy of amorphous SiOC based on molecular dynamics simulation, comprising the following steps:

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

[0007] 2) For a target atom in the amorphous SiOC atomic structure model, the initial dislocation energy is configured using 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;

[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 displacement energy is less than the atom displacement energy, and the value of the initial displacement energy allocation in the next round is increased.

[0010] If the actual displacement of the target atom is greater than or equal to the displacement threshold, the initial displacement energy allocated is greater than or equal to the atom displacement energy, and the value of the initial displacement energy allocated in the next round is reduced.

[0011] Returning to step 2), the iterative calculation stops when the initial despot energy threshold allocated in two consecutive rounds is less than the energy iteration threshold. The final allocated initial despot energy is used as the atomic despot energy obtained based on molecular dynamics simulation.

[0012] 4) Return to step 2) to obtain multiple atomic exposition energies of the current target atom based on molecular dynamics simulation; use the atomic exposition energy as the abscissa and the energy probability density as the ordinate, and use the Lorentz fitting method to fit the peak position as the final atomic exposition energy of the target atom.

[0013] The initial dislocation energy configuration for a target atom in the amorphous SiOC atomic structure model via a script program includes the following steps:

[0014] Set the parameters for running the molecular dynamics simulation, including the target atom type, initial exposition energy, minimum and maximum upper limits of the exposition energy threshold, displacement threshold, and energy iteration threshold;

[0015] Randomly select an atom of the element to be calculated as the target atom, obtain its atom number, assign it an initial displacement 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 displacement energy threshold.

[0016] A script program is generated based on the parameters, target atoms, and their configuration in the molecular dynamics simulation.

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

[0018] The process involves generating and executing the molecular dynamics simulation input file using a script program, with a simulation step size of no less than 4000 steps, and limiting the maximum displacement of atoms per step 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 for each iteration was determined using the bisection method.

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

[0021] A simulation device for obtaining the atomic deposition energy of amorphous SiOC based on molecular dynamics simulation includes 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 atomic deposition energy of amorphous SiOC based on molecular dynamics simulation when the computer program is executed.

[0022] A computer-readable storage medium storing a computer program, which, when executed by a processor, implements a simulation method for obtaining the atomic displacement energy of amorphous SiOC based on molecular dynamics simulation.

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

[0024] 1. Taking advantage of the long-range disorder and isotropic properties of amorphous materials, the Shell script program of this invention is used to realize the creation, execution and post-processing analysis of batch molecular dynamics simulation tasks. This process uses the trial and error method and the dichotomy method to explore the exposition energy of each element in the amorphous material.

[0025] 2. By programming, it enables rapid, automated, and batch processing in conjunction with molecular dynamics calculation software, significantly saving time and economic costs, while avoiding errors and inconsistent calculation parameters that can occur with large-scale operations. Furthermore, it is simple to operate, with adjustable key parameters and strong scalability.

[0026] 3. The atom ... Attached Figure Description

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

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

[0029] Figure 3 Statistical results of atomic displacement energy in amorphous SiOC. Detailed Implementation

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

[0031] This invention discloses a simulation method for obtaining the atomic extinction energy of amorphous SiOC based on molecular dynamics simulation, belonging to the field of irradiation damage simulation of amorphous ceramic materials. This invention utilizes the long-range disorder and isotropy of amorphous materials, selects reasonable criteria, and explores the atomic extinction energy in amorphous materials through a trial-and-error method. A written shell script program is used to perform batch molecular dynamics calculations to obtain basic data for statistical analysis of atomic extinction energies. This invention ultimately achieves rapid, automated, batch processing in conjunction with the open-source molecular dynamics software LAMMPS, significantly saving researchers' time and avoiding errors and inconsistent calculation parameters that can occur with large-scale operations. Furthermore, key parameters are adjustable during the calculation process, offering strong scalability. The data obtained using this method for calculating atomic extinction energies exhibit uniformity and richness, and the obtained atomic extinction energies are accurate and statistically significant.

[0032] The amorphous SiOC atomic displacement energy method utilizes Shell script programming to automate and batch molecular dynamics parameter setting, task creation, execution, result evaluation, and iterative calculations, enabling integration with the open-source molecular dynamics simulation software LAMMPS. When automatically setting parameters and creating tasks, it is necessary to ensure the uniformity and richness of statistical data.

[0033] This invention includes the following steps:

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

[0035] 2) Calculate the atomic extinction energy of each Si, O, and C element in the amorphous SiOC atomic structure model obtained in the previous step; when calculating the atomic extinction energy, it is necessary to execute the Shell script program for the amorphous SiOC atomic extinction energy of this invention:

[0036] First, by setting the parameters in the script program of this invention, including controlling the target atom type, initial displacement energy, minimum and maximum upper limits of the displacement energy threshold, displacement threshold, 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 atom number is obtained. A suitable initial displacement 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 displacement energy threshold are set to limit the range of atomic displacement energy in amorphous materials by trial and error.

[0038] Then, the script program of this invention automatically generates the input file for running the open-source software LAMMPS;

[0039] 3) Based on the input file of the open-source software LAMMPS generated by the above steps, the script program of this invention realizes the automated and batch scheduling and running of the open-source software LAMMPS, performs molecular dynamics simulations at a specific time step, and needs to limit the maximum displacement of atoms in each step to prevent system instability;

[0040] 4) After step 3), the open-source molecular dynamics simulation software LAMMPS will output a molecular dynamics output file containing atomic spatial coordinate information. This invention further reads the atomic coordinate information of the above output file through the amorphous SiOC atomic displacement energy Shell script program, calculates the actual displacement of the target atom, and determines whether it is necessary to iteratively execute steps 2) to 4) and the exact value of the initial displacement energy allocation for the next round by comparing the actual displacement of the target atom with the displacement threshold.

[0041] If the atomic displacement is less than the displacement threshold, the kinetic energy is determined to be less than the atomic displacement energy, and the value of the initial displacement energy allocation in the next round needs to be increased; if the atomic displacement is greater than or equal to the displacement threshold, the allocated kinetic energy is determined to be greater than or equal to the atomic displacement energy, and the value of the initial displacement energy allocation in the next round needs to be further decreased; when the initial displacement energy threshold allocated in the two rounds of calculation is less than the energy iteration threshold, the iterative calculation stops, and the final allocated initial displacement energy is recorded as the atomic displacement energy obtained based on molecular dynamics simulation.

[0042] 5) To obtain statistically significant atomic extinction energies for a single element, steps 1) to 4) above are performed multiple times independently to obtain a large amount of atomic extinction energy data for a particular element. Finally, the amorphous SiOC atomic extinction energy Shell script program involved in this invention performs statistical fitting analysis on the obtained data using the Lorentz fitting method with atomic extinction energy as the abscissa and energy probability density as the ordinate. The resulting peak position is recorded as the final atomic extinction energy of a particular element.

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

[0044] Preferably, in step 3), an NVE ensemble is used to perform at least 4000 molecular dynamics calculations, and the maximum displacement of atoms per step is limited to less than [amount missing].

[0045] Preferably, in step 4), the displacement threshold in amorphous SiOC is selected as... The energy iteration threshold is set to 0.005 eV, and the kinetic energy value for each iteration is determined using the bisection method.

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

[0047] See Figure 1 The following steps, illustrated with a flowchart of the deposition energy calculation process, describe the implementation method of obtaining the atomic deposition energy of amorphous SiOC based on molecular dynamics simulations, including the following steps:

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

[0049] 2) Calculate the atomic extinction energy of each Si, O, and C element in the amorphous SiOC atomic structure model obtained in the previous step; when calculating the atomic extinction energy, it is necessary to execute the Shell script program for the amorphous SiOC atomic extinction energy of this invention:

[0050] First, the parameters in the script program of this invention are set, including controlling the target atom type, initial displacement energy, minimum and maximum upper limits of the displacement energy threshold, displacement threshold, energy iteration threshold, and key parameters for molecular dynamics simulation. Among them, the initial displacement energy is allocated to 100 eV, the minimum and maximum upper limits of the displacement energy threshold are set to 0 and 1000 eV respectively, and a vector direction is randomly set for the displacement energy direction. The allocated initial displacement energy is then vector-decomposed according to the displacement 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 atom number is obtained. A suitable initial displacement 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 displacement energy threshold are set to limit the range of atomic displacement energy in amorphous materials by trial and error.

[0052] Then, the script program of this invention automatically generates the input file for running the open-source software LAMMPS;

[0053] 3) Based on the input file for the open-source software LAMMPS generated in the above steps, the script program of this invention is used to automate and batch schedule and run the open-source software LAMMPS, performing no less than 4000 molecular dynamics simulations. During the simulation, the ensemble is selected as the NVE ensemble, and the maximum displacement of atoms per step is limited to less than [amount missing]. Prevent system instability.

[0054] 4) Following step 3), the open-source molecular dynamics simulation software LAMMPS outputs a molecular dynamics output file containing atomic spatial coordinate information. This invention further uses an amorphous SiOC atom displacement energy Shell script to read the atomic coordinate information from the output file, calculate the actual displacement of the target atom, and determine whether steps 2) to 4) need to be iterated and the exact value of the initial displacement energy allocation for the next round by comparing the actual displacement of the target atom with the displacement threshold. The displacement thresholds for the three elements in amorphous SiOC are all selected from... The threshold for each energy iteration was set to 0.005 eV, and the kinetic energy value for each iteration was determined using the bisection method.

[0055] If the atomic displacement is less than the displacement threshold, the kinetic energy is determined to be less than the atomic displacement energy, and the value of the initial displacement energy allocation in the next round needs to be increased; if the atomic displacement is greater than or equal to the displacement threshold, the allocated kinetic energy is determined to be greater than or equal to the atomic displacement energy, and the value of the initial displacement energy allocation in the next round needs to be further decreased; when the initial displacement energy threshold allocated in the two rounds of calculation is less than the energy iteration threshold, the iterative calculation stops, and the final allocated initial displacement energy is recorded as the atomic displacement energy obtained based on molecular dynamics simulation.

[0056] 5) To obtain statistically significant atomic extinction energies for a single element, at least 100 independent calculations are performed on steps 1) to 4) above to obtain sufficient atomic extinction energy data for a specific element. Finally, the amorphous SiOC atomic extinction energy Shell script program involved in this invention performs statistical fitting analysis on the obtained data using the Lorentz fitting method with atomic extinction energy as the abscissa and energy probability density as the ordinate. The resulting peak position is recorded as the final atomic extinction energy of a specific element.

[0057] Example:

[0058] This example constructs an amorphous SiOC atomic model as the research object, with a total of 4000 atoms, including 1228 Si, 1844 O, and 928 C atoms; the initial kinetic energy is set to 100 eV; the molecular dynamics simulation steps are 4000; and the displacement threshold is... Five initial structures were constructed, and the excavation energy of each structure was calculated 20 times, 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, an amorphous SiOC atomic structure model with a specific elemental ratio was constructed using the melt annealing method. The model contains 4000 atoms, with 1228 Si, 1844 O, and 928 C atoms, respectively. The constructed structure model was then fully relaxed at room temperature and pressure to achieve complete equilibrium in its structure, energy, and density, thus obtaining the final amorphous SiOC atomic structure model, as shown below. Figure 2 As shown, the structure exhibits an amorphous state, with a large number of free carbon atoms dispersed throughout the matrix, which is a typical amorphous SiOC structure.

[0060] Step 2: Calculate the atomic extinction energy of each Si, O, and C element in the amorphous SiOC atomic structure model obtained in the previous step. When calculating the atomic extinction energy, the Shell script program for calculating the amorphous SiOC atomic extinction energy of this invention needs to be executed.

[0061] First, the parameters in the script program of this invention are set, including controlling the target atom type, initial displacement energy, minimum and maximum upper limits of the displacement energy threshold, displacement threshold, energy iteration threshold, and key parameters for molecular dynamics simulation. Among them, the initial displacement energy is allocated to 100 eV, the minimum and maximum upper limits of the displacement energy threshold are set to 0 and 1000 eV respectively, and a vector direction is randomly set for the displacement energy direction. The allocated initial displacement energy is then 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 atom number is obtained. A suitable initial displacement 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 displacement energy threshold are set to limit the range of atomic displacement energy in amorphous materials by trial and error.

[0063] Then, the script program of this invention automatically generates the input file for running the open-source software LAMMPS;

[0064] Step 3: Based on the input file for the open-source software LAMMPS generated in the above steps, the script program of this invention is used to automate and batch schedule and run the open-source software LAMMPS, performing 4000 steps of molecular dynamics simulation. During the simulation, the ensemble is selected as the NVE ensemble, and the maximum displacement of atoms per step is limited to less than [a certain value]. Prevent system instability.

[0065] Step 4: After step 3), the open-source molecular dynamics simulation software LAMMPS will output a molecular dynamics output file containing atomic spatial coordinate information. This invention further uses a shell script program for amorphous SiOC atomic displacement energy to read the atomic coordinate information from the output file, calculate the actual displacement of the target atom, and determine whether steps 2) to 4) need to be iterated and the exact value of the initial displacement energy allocation for the next round by comparing the actual displacement of the target atom with the displacement threshold. The displacement thresholds for the three elements in amorphous SiOC are all selected from... The threshold for each energy iteration was set to 0.005 eV, and the kinetic energy value for each iteration was determined using the bisection method.

[0066] Step 5: To obtain statistically significant single-element atomic desorption energies, steps 1) to 4) above are performed 100 independent calculations to obtain sufficient atomic desorption energy data for SiOC. Finally, the atomic desorption energy Shell script program involved in this invention performs statistical fitting analysis on the obtained data using the Lorentz fitting method, with atomic desorption energy as the x-axis and energy probability density as the y-axis. The resulting peak positions are recorded as the final atomic desorption energies of the three elements (Si, O, and C) in amorphous SiOC. For obtaining the atomic desorption energies of Si, O, and C in amorphous SiOC, see [link to documentation]. Figure 3 The results show that the peak atomic extinction energies of Si, O, and C in amorphous SiOC are 24.72, 19.72, and 23.76 eV, respectively.

[0067] In summary, this invention discloses a simulation method for obtaining the atomic extinction energy of amorphous SiOC based on molecular dynamics simulation. Utilizing the long-range disorder and isotropic characteristics of amorphous materials, and selecting appropriate criteria, the method explores the atomic extinction energy in amorphous materials through a trial-and-error approach. A written shell script program is used to perform batch molecular dynamics calculations, obtaining basic data for statistical analysis of atomic extinction energies. This invention ultimately achieves rapid, automated, batch processing in conjunction with the open-source molecular dynamics software LAMMPS, significantly saving researchers' time and avoiding errors and inconsistent calculation parameters that can occur with large-scale operations. Furthermore, it is simple to operate, with adjustable key parameters and strong scalability.

[0068] The above content is only for illustrating the technical concept of the present invention and should not be construed as limiting the scope of protection of the present invention. Any modifications made to the technical solution based on the technical concept proposed in this invention shall fall within the scope of protection of the claims of this invention.

Claims

1. A simulation method for obtaining off-lattice energies of amorphous SiOC atoms based on molecular dynamics simulation, characterized in that, Includes the following steps: 1) An atomic structure model of amorphous SiOC was constructed using the melt annealing method; 2) For a target atom in the amorphous SiOC atomic structure model, the initial dislocation energy is configured using 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) 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. If the actual displacement of the target atom is less than the displacement threshold, the initial displacement energy is less than the atom displacement energy, and the value of the initial displacement energy allocation in the next round is increased. If the actual displacement of the target atom is greater than or equal to the displacement threshold, the initial displacement energy allocated is greater than or equal to the atom displacement energy, and the value of the initial displacement energy allocated in the next round is reduced. Returning to step 2), the iterative calculation stops when the initial despot energy threshold allocated in two consecutive rounds is less than the energy iteration threshold. The final allocated initial despot energy is used as the atomic despot energy obtained based on molecular dynamics simulation. 4) Return to step 2) to obtain multiple atomic dislocation energies of the current target atom based on molecular dynamics simulations; Using atomic expulsion energy as the abscissa and energy probability density as the ordinate, the Lorentz fitting method is used for fitting, and the obtained peak position is taken as the final atomic expulsion energy of the target atom. 2.The method of claim 1, wherein, The initial dislocation energy configuration for a target atom in the amorphous SiOC atomic structure model via a script program includes the following steps: Set the parameters for running the molecular dynamics simulation, including the target atom type, initial exposition energy, minimum and maximum upper limits of the exposition energy threshold, displacement threshold, and energy iteration threshold; Randomly select an atom of the element to be calculated as the target atom, obtain its atom number, assign it an initial displacement 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 displacement energy threshold. A script program is generated based on the parameters, target atoms, and their configuration in the molecular dynamics simulation. 3.The method of claim 1, wherein, The initial displacement energy is 100eV, and the kinetic energy thresholds for the minimum lower limit and maximum upper limit are 0 and 1000eV, respectively; the displacement energy direction is randomly set to a vector direction.

4. The simulation method for obtaining the atomic dislocation energy of amorphous SiOC based on molecular dynamics simulation according to claim 1, characterized in that, The generation and execution of the input file of the molecular dynamics simulation according to the script program are implemented, the simulation step is not less than 4000 steps, and the maximum displacement of each step of the atom is less than 5. The simulation method for obtaining the atomic dislocation energy of amorphous SiOC 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 for each iteration was determined using the bisection method.

6. The simulation method for obtaining the atomic dislocation energy of amorphous SiOC 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 the elements Si, O, and C.

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

8. A computer-readable storage medium, characterized in that, The storage medium stores a computer program, which, when executed by a processor, implements a simulation method for obtaining the atomic displacement energy of amorphous SiOC based on molecular dynamics simulation as described in any one of claims 1-6.

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