Graphene / aluminum anti-radiation interface design method based on optimized crystal orientation

Abstract

The invention discloses a graphene / aluminum anti-radiation interface design method based on optimized crystal orientation. The method comprises the following steps: 1, establishing graphene / aluminum molecular dynamics models with different relative orientation angles; 2, performing irradiation collision simulation on the graphene / aluminum molecular dynamics models with different relative orientation angle values to obtain a graphene / aluminum molecular dynamics post-irradiation model; and 3, carrying out irradiation defect quantity statistics on the graphene / aluminum molecular dynamics irradiated model to obtain the graphene / aluminum molecular dynamics model with the optimal anti-irradiation capability. According to the method, a molecular dynamics simulation research method is adopted, the cost and consumption caused by experiments are effectively reduced, the time period is shortened, a series of complex unbalanced dynamics events are tracked in real time at the atomic scale, the irradiation defect evolution process is observed, the association between the microstructure and the anti-irradiation capacity is established, and the anti-irradiation performance of the system is improved. And a strategy for optimizing the radiation-proof performance of the interface structure design is rapidly obtained, and a simulation result provides theoretical guidance for an experiment.

Description

Technical Field

[0001] This invention belongs to the field of radiation resistance optimization technology for graphene-reinforced metal matrix composites, and in particular relates to a graphene / aluminum radiation-resistant interface design method based on optimized crystal orientation. Background Technology

[0002] With the further development of deep space exploration, there is a growing demand for materials that combine high strength and ductility with radiation resistance to cope with the space radiation environment and ensure long-term service safety. Aluminum and its alloys, with their low density, high specific strength, excellent thermal conductivity, and economy, are widely used lightweight materials in the aerospace field, such as in aircraft antennas and skins. However, the deep space radiation environment causes radiation effects on traditional aluminum alloys, leading to performance degradation and making it difficult to meet the requirements for long-term service. To improve the safety and reliability of aluminum and aluminum alloy materials used in space exploration vehicles, composite structural designs for aluminum and aluminum alloys can simultaneously improve the overall mechanical properties and radiation resistance of the materials, which is one of the effective ways to solve the current problem.

[0003] Graphene possesses excellent intrinsic physical and mechanical properties and radiation resistance: in-plane carbon-carbon covalent bonds endow it with extremely high mechanical strength, effectively resisting high-energy particle bombardment and reducing radiation damage; its large specific surface area provides abundant annihilation sites for radiation-induced point defects (such as vacancies and interstitial atoms), inhibiting crack initiation and preventing radiation embrittlement; it can block the migration and aggregation of point defects and helium atoms, delaying radiation swelling and the formation of brittle phases; its low density, high melting point, and low residual induced radioactivity make it superior to traditional reinforcing phases (such as ceramic particles) in radiation environments such as the nuclear industry and aerospace. Based on these advantages, graphene-reinforced aluminum matrix composites (graphene / aluminum composites) have great potential in improving the comprehensive mechanical properties and radiation defect tolerance of aluminum matrices under extreme service conditions. However, its practical application is still limited by interface issues: non-ideal interface phases (such as alumina and brittle Al4C3 compounds) are easily formed between graphene and the aluminum matrix, leading to reduced interfacial bonding strength, deterioration of ductility and toughness, and thus weakening the material's radiation resistance. Therefore, preparing composite materials with good interface quality and further optimizing the interface structure have become key challenges in improving the radiation resistance of graphene / aluminum composite materials.

[0004] Based on our team's initial experimental results (Zhang, S., et al. Materials and Design 201 (2021) 109509), clean graphene / aluminum interfaces with good interfacial quality can be obtained in graphene / aluminum composites prepared by vacuum arc melting and casting. Changing the cooling rate during the preparation process can induce changes in the relative orientation angles of graphene and aluminum, resulting in graphene / aluminum interfaces with various interfacial structural characteristics. Literature reports that interfacial structure can significantly influence the overall material properties. Based on this, we propose to improve the radiation resistance of graphene / aluminum composites through interface structure optimization design. Summary of the Invention

[0005] The technical problem to be solved by this invention is to address the shortcomings of the prior art by providing a graphene / aluminum radiation-resistant interface design method based on optimized crystal orientation. Employing molecular dynamics simulation, this method not only effectively reduces experimental costs and consumption and shortens the time cycle, but also allows for real-time tracking of a series of complex non-equilibrium dynamic events at the atomic scale, observing the evolution of irradiation defects, establishing the correlation between microstructure and radiation resistance, and rapidly obtaining strategies for optimizing interface structure design to improve radiation resistance. The simulation results provide theoretical guidance for experiments and offer profound insights into understanding the microscopic mechanisms of radiation damage.

[0006] To solve the above-mentioned technical problems, the technical solution adopted by the present invention is: a graphene / aluminum radiation-resistant interface design method based on optimized crystal orientation, which includes the following steps: Step 1: Establish molecular dynamics models of graphene / aluminum with different relative orientation angles. The process is as follows: Step 101: Establish a graphene / aluminum molecular dynamics model and adjust the initial interlayer spacing of the graphene and aluminum layers in the graphene / aluminum molecular dynamics model. Step 102: Add the aluminum layer to the graphene / aluminum molecular dynamics model. <110> The angle between the direction and the zigzag direction of the graphene layer (1) is defined as the relative orientation angle between the graphene layer and the aluminum layer, i.e., θ. Step 103: Establish multiple graphene / aluminum molecular dynamics models with different relative orientation angles; Step 2: Perform irradiation collision simulations on graphene / aluminum molecular dynamics models with different relative orientation angles to obtain the graphene / aluminum molecular dynamics model after irradiation. Step 3: Statistically analyze the number of irradiation defects in the graphene / aluminum molecular dynamics model after irradiation to obtain the graphene / aluminum molecular dynamics model with the best irradiation resistance.

[0007] Furthermore, in step 101, the graphene / aluminum molecular dynamics model is composed of a graphene layer and an aluminum layer, wherein the graphene layer is a defect-free monolayer graphene; the total thickness of the aluminum layer is greater than 10 nm; the graphene layer is disposed between two adjacent aluminum layers, and the stacking interface of the graphene layer and the aluminum layer in the z-axis direction is stacked along the {111} plane of the aluminum.

[0008] Furthermore, in step 103, the orientation of the graphene layer zigzag and the aluminum layer are rotated along the normal direction of the layer interface. <110> By changing the relative orientation angle between graphene and aluminum, graphene / aluminum molecular dynamics models with different interface structural characteristics can be obtained; wherein, the x-axis and y-axis dimensions of the graphene layer and the aluminum layer remain the same, and the x-axis, y-axis and z-axis dimensions of the graphene / aluminum molecular dynamics models with different relative orientation angle values ​​remain the same.

[0009] Furthermore, in step two, the irradiation collision simulation is performed on the graphene / aluminum molecular dynamics model with different relative orientation angles, and the irradiation process model is output at regular intervals as follows: Step 201: For the graphene / aluminum molecular dynamics model obtained in step 103, set periodic boundary conditions, the initial temperature of the graphene / aluminum molecular dynamics model and the NPT ensemble, select a hybridization potential function to describe the interaction of the graphene / aluminum system, and perform structural relaxation optimization to obtain a stable graphene / aluminum molecular dynamics model. Step 202: Perform irradiation collision simulation on the graphene / aluminum molecular dynamics stability model. Select an aluminum atom in the upper region of the center of the graphene layer as the primary collision atom, set the outer region of the graphene / aluminum molecular dynamics stability model as the heat bath region, and set the remaining internal region of the graphene / aluminum molecular dynamics stability model as the Newton atom region. The high-energy velocity of the primary colliding atoms is set, and the direction of the high-energy velocity of the primary colliding atoms is perpendicular to the graphene / aluminum interface and downward. An NVT ensemble is set for the hot bath region, and an NVE ensemble is set for the Newton atom region. The irradiation collision process is simulated by setting a segmented time step. Step 203: After the irradiation collision is completed, a long-term relaxation process needs to be performed under the NVT ensemble, and finally the graphene / aluminum molecular dynamics post-irradiation model is output.

[0010] Furthermore, in step 201, the initial temperature range of the graphene / aluminum molecular dynamics model is 298K-300K, the temperature setting range of the NPT ensemble is 298K-300K, and the pressure is set to 0 bar.

[0011] Furthermore, in step 202, the region above the center of the graphene layer refers to the region 5-7 metal atom layers above the center of the graphene layer; the high-energy velocity range of the primary collision atoms is 10MeV-30MeV; the heat bath region is a 10Å thick Nose-Hoover heat bath region, and the heat bath temperature is set in the range of 298K-300K; the irradiation collision process is simulated by running three time steps; the range of the three time steps is 0.000002ps-0.0001ps, and the running range of the time steps is 50,000 steps-100,000 steps.

[0012] Furthermore, in step 203, the long-term heat preservation treatment under the NVT ensemble is not less than 100ps, and the temperature is maintained at 298K-300K.

[0013] Furthermore, in step three, the graphene / aluminum molecular dynamics irradiation model was visualized using OVITO software, and the number of irradiation defects was statistically analyzed using the Wigner-Seitz cell method and dislocation analysis method. The quantitative relationship between the relative orientation angle and the number of defects was obtained, and the model with the lowest defect content had the best radiation resistance.

[0014] Furthermore, in step three, the number of irradiation defects includes the number of vacant atoms, the number of intermittent atoms, the number of dislocation defects, and the number of stacking fault defects.

[0015] The beneficial effects of this invention are that the research method of molecular dynamics simulation can not only effectively reduce the cost and consumption caused by experiments and shorten the time cycle, but also track this series of complex non-equilibrium dynamic events in real time at the atomic scale, observe the evolution process of irradiation defects, establish the correlation between microstructure and radiation resistance, and quickly obtain strategies for optimizing the interface structure design to improve radiation resistance performance. The simulation results provide theoretical guidance for experiments and provide profound insights into understanding the microscopic mechanism of radiation damage.

[0016] The technical solution of the present invention will be further described in detail below with reference to the accompanying drawings and embodiments. Attached Figure Description

[0017] Figure 1 This is a flowchart of the method of the present invention.

[0018] Figure 2 This is a schematic diagram of the graphene / aluminum molecular dynamics model of the present invention.

[0019] Figure 3 This is a schematic diagram of the interface structure characteristics of the graphene / aluminum molecular dynamics model when the relative orientation angle is 0° according to the present invention.

[0020] Figure 4 This is a schematic diagram of the interface structure characteristics of the graphene / aluminum molecular dynamics model when the relative orientation angle is 29.15°.

[0021] Figure 5 This is a schematic diagram of the interface structure characteristics of the graphene / aluminum molecular dynamics model when the relative orientation angle is 30° according to the present invention.

[0022] Figure 6 This is a schematic diagram of the irradiated microstructure of the graphene / aluminum molecular dynamics model when the relative orientation angle is 0°, according to the present invention.

[0023] Figure 7 This is a schematic diagram of the irradiated microstructure of the graphene / aluminum molecular dynamics model at a relative orientation angle of 29.15° according to the present invention.

[0024] Figure 8 This is a schematic diagram of the irradiated microstructure of the graphene / aluminum molecular dynamics model with a relative orientation angle of 30° according to the present invention.

[0025] Figure 9 This is a schematic diagram illustrating the evolution of irradiation point defects with irradiation time in the graphene / aluminum molecular dynamics model with different relative orientation angles according to the present invention.

[0026] Figure 10 This is a bar chart showing the graphene / aluminum molecular dynamics model with different relative orientation angles and the number of point defects after irradiation.

[0027] Explanation of reference numerals in the attached figures: 1—Graphene layer; 2—Aluminum layer. Detailed Implementation

[0028] like Figures 1 to 10 The illustrated method for designing a radiation-resistant graphene / aluminum interface based on optimized crystal orientation includes the following steps: Step 1: Establish molecular dynamics models of graphene / aluminum with different relative orientation angles. The process is as follows: Step 101: Establish a graphene / aluminum molecular dynamics model and adjust the initial interlayer spacing of the graphene layer (1) and aluminum layer 2 in the graphene / aluminum molecular dynamics model. Step 102: The aluminum layer 2 in the graphene / aluminum molecular dynamics model... <110> The angle between the direction and the zigzag direction of the graphene layer (1) is defined as the relative orientation angle between the graphene layer (1) and the aluminum layer 2, i.e., θ. Step 103: Establish multiple graphene / aluminum molecular dynamics models with different relative orientation angles; Step 2: Perform irradiation collision simulations on graphene / aluminum molecular dynamics models with different relative orientation angles to obtain the graphene / aluminum molecular dynamics model after irradiation. Step 3: Statistically analyze the number of irradiation defects in the graphene / aluminum molecular dynamics model after irradiation to obtain the graphene / aluminum molecular dynamics model with the best irradiation resistance.

[0029] This invention employs molecular dynamics simulation, which not only effectively reduces the costs and consumption associated with experiments and shortens the time cycle, but also allows for real-time tracking of a series of complex non-equilibrium dynamic events at the atomic scale. This enables observation of the evolution of irradiation defects, establishment of the correlation between microstructure and radiation resistance, and rapid acquisition of strategies for optimizing interface structure design to improve radiation resistance. The simulation results provide theoretical guidance for experiments and offer profound insights into understanding the microscopic mechanisms of radiation damage.

[0030] Example In step 101, the lattice constant of aluminum is 4.05 Å, and the thickness of aluminum layer 2 is selected as 16.84 nm. The graphene layer (1) is shifted to 8.42 nm using the `displace_atoms` command, and then the overlapping metal atoms within a 2 Å distance are deleted using `delete_overlap`. The `displace_atoms` command is then used again to shift the graphene layer (1) and aluminum layer 2 to an initial interlayer spacing of 2.34 Å. In step 101, as... Figure 2 As shown, the graphene layer (1) and the aluminum layer 2 form a sandwich-type graphene / aluminum molecular dynamics model. Defect-free monolayer graphene can possess excellent physical and mechanical properties. The thickness of the aluminum layer 2 can be considered equal to sqr(3) / 3*a0*n, which provides sufficient space to ensure defect evolution behavior; where a0 is the lattice constant of aluminum and n is a positive integer. It should be noted that in step 101, the graphene layer (1) is always embedded in the middle of the aluminum layer 2 by first translating the graphene layer (1) to 1 / 2*{sqr(3) / 3*a0*n} using the displace_atoms command, and then deleting the overlapping metal atoms within a distance of 2 Å using delete_overlap. Adjusting the initial interlayer spacing between the graphene layer (1) and the aluminum layer 2 means shifting the initial interlayer spacing between the graphene layer (1) and the aluminum layer 2 again using the `displace_atoms` command to a range of 2 Å-2.5 Å. This avoids the atoms being too densely packed or too far apart, and facilitates rapid relaxation to a stable structural state.

[0031] In step 103, such as Figure 3 , Figure 4 and Figure 5As shown, relative orientation angles of 0°, 29.15°, and 30° were selected to obtain graphene / aluminum molecular dynamics models with different interface structural characteristics. In the figure, the light gray solid line represents the zigzag direction of graphene, and the black dashed line represents the [1-10] direction of aluminum. The relative orientation angles of each graphene / aluminum molecular dynamics model are marked in the figure. The atomic structure arrangement shows a periodic distribution along the x, y, and z axes, avoiding the introduction of additional defects and ensuring an excellent interface structure state. The x-axis, y-axis, and z-axis of the graphene / aluminum molecular dynamics model with a relative orientation angle of 0° are 33.21 nm, 27.28 nm, and 17.05 nm, respectively; the x-axis, y-axis, and z-axis of the graphene / aluminum molecular dynamics models with relative orientation angles of 29.15° and 30° are 34.09 nm, 28.78 nm, and 17.05 nm, respectively. The dimensions of the three models are approximately the same, therefore the calculated properties are comparable.

[0032] Step 201: For graphene / aluminum molecular dynamics models with relative orientation angles of 0°, 29.15°, and 30°, set periodic boundary conditions and select Hybrid / overlay potential functions to describe the interactions of the graphene / aluminum system. Specifically, the EAM / ALLOY potential function developed by Mishin et al. in 1999 is used between aluminum atoms, the AIREBO potential function developed by Stuart et al. in 2000 is used between carbon atoms, and the LJ potential function is used between aluminum and carbon atoms. The interatomic distance parameters when the potential well depth and the interaction potential are equal to 0 are 0.035078 eV and 3.0135 Å, respectively. The ZBL potential function is selected to calculate the strong interaction force between atoms within a distance of less than 0.5 Å. When the interatomic distance is greater than 2 Å, the EAM / ALLOY potential function is used for description. When the interatomic distance is between 0.5 Å and 2 Å, the interatomic potential function is obtained by smooth interpolation between the EAM potential and the ZBL potential. This invention can accurately describe the interatomic interactions of graphene / aluminum composite systems under irradiation, enabling real-time observation of irradiation damage evolution. The initial temperature of the model was set to 300K, and the NPT ensemble was maintained at 300K with a pressure of 0 bar. Structural relaxation optimization was performed to obtain a stable molecular dynamics model of graphene / aluminum. This invention utilizes the hybridization potential function, which can effectively describe the interactions of the graphene / aluminum molecular dynamics composite system. Given the weak chemical bond between graphene and aluminum, which can be considered as van der Waals forces, the interaction potential between graphene and aluminum can be described using the LJ potential function. Using the ZBL potential function to calculate the strong repulsive forces within extremely short distances between colliding atoms can improve computational accuracy.

[0033] Step 202: Perform irradiation collision simulation on the graphene / aluminum molecular dynamics stability model. Select an aluminum atom as the primary collision atom, i.e., PKA, in the metal atom region of the 6th layer above the center of the graphene layer (1). Set the outer 10 Å thick region of the model as the heat bath region, and the remaining inner region as the Newton atom region. Set a high-energy velocity of 30 MeV perpendicular to the graphene / aluminum interface and downward for the PKA atom. Set the NVT ensemble for the heat bath region and use the Nose-Hoover heat bath to maintain the temperature at 300 K. Set the NVE ensemble for the Newton atom region. Set the segmented time step operation. The time step is from slow to fast, ranging from 0.000002 ps to 0.0001 ps. Set the time step in three stages: the first stage is 0.000002 ps, running for 100,000 steps; the second stage is 0.00001 ps, running for 100,000 steps; and the third stage is 0.0001 ps, running for 50,000 steps, to simulate the irradiation collision process.

[0034] Step 203: After the cascade collisions are completed, the model is subjected to long-term relaxation under the NVT ensemble, maintained at 300K temperature for 100ps, and finally output as a graphene / aluminum molecular dynamics irradiated model.

[0035] Step 3: The graphene / aluminum molecular dynamics model after irradiation was visualized using OVITO software. The Wigner-Seitz cell method and dislocation analysis were employed to statistically analyze the number of irradiated defect atoms, including vacant atoms, interstitial atoms, dislocations, and stacking faults. A quantitative relationship between the relative orientation angle and the number of point defects was obtained. The model with the lowest defect content exhibited the best radiation resistance, with the optimal relative orientation angle around 30°. Figure 6 , Figure 7 and Figure 8 As shown in the figure, the microstructure diagram is created by removing aluminum atoms from the face-centered cubic structure, retaining the graphene / aluminum interface and defect atoms. The microstructure diagram reveals that after irradiation, only a small number of point defects remain, with no dislocations, stacking faults, or other defects. Therefore, by comparing the number of residual point defects after irradiation, the radiation resistance of the model can be determined. This invention, through precise control of the relative crystal orientation of the aluminum matrix and graphene sheets, and molecular dynamics simulations, found that when θ is 30°, the number of residual intermittent / vacancy defects in the composite material is minimized, resulting in optimal radiation resistance. This provides a crystal orientation-optimized interface design method for improving the radiation resistance of graphene-reinforced aluminum matrix composites.

[0036] like Figure 9 As shown, the dynamic evolution of the irradiation defect structure reflects that the entire irradiation process went through the primary collision stage, the cascade collision stage, the thermal peak stage, and the relaxation stage.

[0037] like Figure 10 As shown, the graphene / aluminum molecular dynamics model with a relative orientation angle of approximately 30° has a higher point defect content than the model with a relative orientation angle of 0°, indicating that the radiation resistance is optimal when the relative orientation angle is around 30°. This demonstrates that a more effective radiation-resistant graphene / aluminum composite material was obtained through this interface structure design.

[0038] In this embodiment, in step 101, the graphene / aluminum molecular dynamics model is composed of a graphene layer (1) and an aluminum layer 2. The graphene layer (1) is a defect-free monolayer graphene. The total thickness of the aluminum layer 2 is greater than 10 nm. The graphene layer (1) is arranged between two adjacent aluminum layers 2. The stacking interface of the graphene layer (1) and the aluminum layer 2 in the z-axis direction is stacked along the {111} plane of the aluminum.

[0039] In this embodiment, in step 103, the direction of the graphene layer (1) zigzag and the aluminum layer 2 are rotated along the normal direction of the layer interface. <110> By changing the orientation of the relative orientation angle between graphene and aluminum, graphene / aluminum molecular dynamics models with different interface structure characteristics are obtained; wherein, the x-axis and y-axis dimensions of the graphene layer (1) and the aluminum layer 2 are kept the same, and the x-axis, y-axis and z-axis dimensions of the graphene / aluminum molecular dynamics models with different relative orientation angle values ​​are kept the same.

[0040] In actual use, the atomic structure arrangement of the graphene layer (1) and the aluminum layer 2 along the x-axis, y-axis and z-axis in the graphene / aluminum molecular dynamics model is periodically distributed, which can avoid introducing additional defects and ensure excellent interface structure state.

[0041] In this embodiment, step two involves performing irradiation collision simulations on graphene / aluminum molecular dynamics models with different relative orientation angles and periodically outputting the irradiation process model as follows: Step 201: For the graphene / aluminum molecular dynamics model obtained in step 103, set periodic boundary conditions, the initial temperature of the graphene / aluminum molecular dynamics model and the NPT ensemble, select a hybridization potential function to describe the interaction of the graphene / aluminum system, and perform structural relaxation optimization to obtain a stable graphene / aluminum molecular dynamics model. Step 202: Perform irradiation collision simulation on the graphene / aluminum molecular dynamics stability model. Select an aluminum atom in the upper region of the graphene layer (1) as the primary collision atom, set the outer region of the graphene / aluminum molecular dynamics stability model as the heat bath region, and set the remaining internal region of the graphene / aluminum molecular dynamics stability model as the Newton atom region. The high-energy velocity of the primary colliding atoms is set, and the direction of the high-energy velocity of the primary colliding atoms is perpendicular to the graphene / aluminum interface and downward. An NVT ensemble is set for the hot bath region, and an NVE ensemble is set for the Newton atom region. The irradiation collision process is simulated by setting a segmented time step. Step 203: After the irradiation collision is completed, a long-term relaxation process needs to be performed under the NVT ensemble, and finally the graphene / aluminum molecular dynamics post-irradiation model is output.

[0042] In this embodiment, in step 201, the initial temperature range of the graphene / aluminum molecular dynamics model is 298K-300K, the temperature setting range of the NPT ensemble is 298K-300K, and the pressure is set to 0 bar.

[0043] In practical use, the initial temperature of the graphene / aluminum molecular dynamics model is set to reflect the irradiation environment at room temperature. Step 201 is to obtain a structurally stable model at room temperature.

[0044] In this embodiment, in step 202, the region above the center of the graphene layer (1) refers to the region 5-7 metal atom layers above the center of the graphene layer (1); the high-energy velocity range of the primary collision atoms is 10MeV-30MeV; the heat bath region is a 10Å thick Nose-Hoover heat bath region, and the heat bath temperature is set in the range of 298K-300K; the irradiation collision process is simulated by running three time steps; the range of the three time steps is 0.000002ps-0.0001ps, and the running range of the time steps is 50,000 steps-100,000 steps.

[0045] In practical applications, to ensure sufficient collision evolution between the primary colliding atoms and the graphene / aluminum interface, the Nose-Hoover heating bath region, with a temperature set to 298K-300K, is used to dissipate heat. The high-energy velocities of the primary colliding atoms, within the range of 10MeV-30MeV, reflect low-to-medium dose irradiation environments. The segmented time-step operation refers to setting the time step in three stages, with the time step ranging from 0.000002ps to 0.0001ps, from slow to fast. Each stage runs for 50,000 to 100,000 steps to avoid excessively high atomic velocities during collisions, thus ensuring the accuracy of force and energy calculations.

[0046] In this embodiment, in step 203, the long-term heat preservation treatment under the NVT ensemble is not less than 100ps, and the temperature is maintained at 298K-300K.

[0047] In practical applications, long-term heat preservation under the NVT ensemble is performed to ensure that the atoms fully relax and obtain a stable structure after irradiation.

[0048] In this embodiment, in step three, the graphene / aluminum molecular dynamics irradiated model was visualized using OVITO software, and the number of irradiation defects was statistically analyzed using the Wigner-Seitz cell method and the Dislocation analysis method. The quantitative relationship between the relative orientation angle and the number of defects was obtained, and the model with the lowest defect content had the best radiation resistance.

[0049] In this embodiment, in step three, the number of irradiation defects includes the number of vacant atoms, the number of intermittent atoms, the number of dislocation defects, and the number of stacking fault defects.

[0050] The above description is merely a preferred embodiment of the present invention and does not constitute any limitation on the present invention. Any simple modifications, alterations, or equivalent structural changes made to the above embodiments based on the technical essence of the present invention shall still fall within the protection scope of the present invention.

Claims

1. A method for designing a radiation-resistant graphene / aluminum interface based on optimized crystal orientation, characterized in that, The method includes the following steps: Step 1: Establish molecular dynamics models of graphene / aluminum with different relative orientation angles. The process is as follows: Step 101: Establish a graphene / aluminum molecular dynamics model and adjust the initial interlayer spacing of the graphene layer (1) and aluminum layer (2) stacked in the graphene / aluminum molecular dynamics model. Step 102: The aluminum layer (2) in the graphene / aluminum molecular dynamics model... <110> The angle between the direction and the zigzag direction of the graphene layer (1) is defined as the relative orientation angle between the graphene layer (1) and the aluminum layer (2), i.e., θ. Step 103: Establish multiple graphene / aluminum molecular dynamics models with different relative orientation angles; Step 2: Perform irradiation collision simulations on graphene / aluminum molecular dynamics models with different relative orientation angles to obtain the graphene / aluminum molecular dynamics model after irradiation. Step 3: Statistically analyze the number of irradiation defects in the graphene / aluminum molecular dynamics model after irradiation to obtain the graphene / aluminum molecular dynamics model with the best irradiation resistance.

2. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 1, characterized in that: In step 101, the graphene / aluminum molecular dynamics model is composed of a graphene layer (1) and an aluminum layer (2). The graphene layer (1) is a defect-free monolayer graphene. The total thickness of the aluminum layer (2) is greater than 10 nm. The graphene layer (1) is arranged between two adjacent aluminum layers (2). The stacking interface of the graphene layer (1) and the aluminum layer (2) in the z-axis direction is stacked along the {111} plane of aluminum.

3. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 1, characterized in that: In step 103, the zigzag direction of the graphene layer (1) and the aluminum layer (2) are rotated along the normal direction of the layer interface. <110> By changing the orientation of the relative orientation angle between graphene and aluminum, graphene / aluminum molecular dynamics models with different interface structure characteristics are obtained; wherein, the x-axis and y-axis dimensions of the graphene layer (1) and the aluminum layer (2) are kept the same, and the x-axis, y-axis and z-axis dimensions of the graphene / aluminum molecular dynamics models with different relative orientation angle values ​​are kept the same.

4. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 1, characterized in that: In step two, the irradiation collision simulation is performed on the graphene / aluminum molecular dynamics model with different relative orientation angles, and the irradiation process model is output at regular intervals as follows: Step 201: For the graphene / aluminum molecular dynamics model obtained in step 103, set periodic boundary conditions, the initial temperature of the graphene / aluminum molecular dynamics model and the NPT ensemble, select a hybridization potential function to describe the interaction of the graphene / aluminum system, and perform structural relaxation optimization to obtain a stable graphene / aluminum molecular dynamics model. Step 202: Perform irradiation collision simulation on the graphene / aluminum molecular dynamics stability model. Select an aluminum atom in the upper region of the graphene layer (1) as the primary collision atom, set the outer region of the graphene / aluminum molecular dynamics stability model as the heat bath region, and set the remaining internal region of the graphene / aluminum molecular dynamics stability model as the Newton atom region. The high-energy velocity of the primary colliding atoms is set, and the direction of the high-energy velocity of the primary colliding atoms is perpendicular to the graphene / aluminum interface and downward. An NVT ensemble is set for the hot bath region, and an NVE ensemble is set for the Newton atom region. The process of irradiation collision is simulated by setting segmented time steps. Step 203: After the irradiation collision is completed, a long-term relaxation process needs to be performed under the NVT ensemble, and finally the graphene / aluminum molecular dynamics post-irradiation model is output.

5. The graphene / aluminum radiation-resistant interface design method based on optimized crystal orientation according to claim 4, characterized in that: In step 201, the initial temperature range of the graphene / aluminum molecular dynamics model is 298K-300K, the temperature setting range of the NPT ensemble is 298K-300K, and the pressure is set to 0 bar.

6. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 4, characterized in that: In step 202, the region above the center of the graphene layer (1) refers to the region 5-7 metal atom layers above the center of the graphene layer (1); the high-energy velocity range of the primary collision atoms is 10MeV-30MeV; the heat bath region is a 10Å thick Nose-Hoover heat bath region, and the heat bath temperature is set in the range of 298K-300K; the irradiation collision process is simulated by running three time steps; the range of the three time steps is 0.000002ps-0.0001ps, and the running range of the time steps is 50,000 steps-100,000 steps.

7. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 4, characterized in that: In step 203, the long-term heat preservation treatment under the NVT ensemble shall be no less than 100ps, and the temperature shall be maintained at 298K-300K.

8. The graphene / aluminum radiation-resistant interface design method based on optimized crystal orientation according to claim 1, characterized in that: In step three, the graphene / aluminum molecular dynamics irradiation model was visualized using OVITO software, and the number of irradiation defects was statistically analyzed using the Wigner-Seitz cell method and dislocation analysis method. The quantitative relationship between the relative orientation angle and the number of defects was obtained, and the model with the lowest defect content had the best radiation resistance.

9. The method for designing a graphene / aluminum radiation-resistant interface based on optimized crystal orientation according to claim 8, characterized in that: In step three, the number of irradiation defects includes the number of vacant atoms, the number of intermittent atoms, the number of dislocation defects, and the number of stacking fault defects.

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