Ceramic material interface failure simulation method and system based on molecular dynamics simulation

Abstract

The invention provides a ceramic material interface failure simulation method and system based on molecular dynamics simulation, and belongs to the technical field of material science and engineering. Comprising the following steps: constructing an atomic-scale interface model between two ceramic phases and setting molecular dynamics simulation parameters based on an intrinsic crystal structure of a ceramic material; performing tensile strain simulation on the composite material composed of the two ceramic phases based on the atomic-scale interface model, and loading an external acting force and a temperature gradient in the tensile strain simulation process; and tracking the interface evolution process of the atomic-scale interface model in real time so as to determine the interface failure mechanism of the ceramic material. According to the invention, through interface failure simulation with high precision, strong adaptability and good physical basis, the whole process from crack initiation to expansion of the ceramic interface can be reproduced more truly.

Description

Technical Field

[0001] The present invention belongs to the field of material science and engineering technology, and in particular relates to a ceramic material interface failure simulation method and system based on molecular dynamics simulation. Background Art

[0002] The statements in this section merely provide background information related to the present invention and do not necessarily constitute prior art.

[0003] Ceramic materials, due to their excellent high-temperature performance, corrosion resistance, and high hardness, are widely used in aerospace, electronic packaging, biomedicine, and structural composites. However, ceramic materials generally suffer from brittleness and poor crack resistance. Their service failures often originate from microscopic defects within the material or at interfaces between the material and other materials. In particular, interfacial failure (such as debonding and cracking) is a key factor affecting the overall performance and reliability of ceramic composites.

[0004] As a result, more and more research has been devoted to the analysis of ceramic interface failure. However, the methods used generally have some technical problems, such as: (1) The failure behavior of ceramic interfaces is affected by many factors, such as thermal stress, mechanical load, microstructural defects, and material interface bonding strength. However, existing test methods can only simulate a certain load in isolation (such as pure tension) and can only infer the failure path through discrete sampling points (such as metallographic observation under different strains), making it difficult to fully and quantitatively describe the interface failure process.

[0005] (2) Existing methods (such as tensile test + SEM observation) can only obtain macroscopic stress-strain curves and fracture morphology, and cannot quantitatively measure interface bonding strength, local stress concentration, and atomic diffusion coefficient, etc., so they lack verifiability. Summary of the Invention

[0006] To overcome the above-mentioned deficiencies of the prior art, the present invention provides a ceramic material interface failure simulation method and system based on molecular dynamics simulation. Through interface failure simulation with high precision, strong adaptability and a good physical basis, the entire process of ceramic interface from cracking to expansion can be more realistically reproduced.

[0007] To achieve the above objectives, one or more embodiments of the present invention provide the following technical solutions: A first aspect of the present invention provides a ceramic material interface failure simulation method based on molecular dynamics simulation.

[0008] Ceramic material interface failure simulation method based on molecular dynamics simulation, including: Based on the intrinsic crystal structure of ceramic materials, an atomic-level interface model between Al2O3 and TiB2 ceramic phases was constructed; Setting molecular dynamics simulation parameters for the atomic-level interface model; According to the set molecular dynamics simulation parameters, a tensile strain simulation of the composite material composed of two ceramic phases is performed based on the atomic-level interface model, and external forces and temperature gradients are applied during the tensile strain simulation; The interface evolution process of the atomic-level interface model is tracked in real time, and the interface failure mechanism of the ceramic material is determined according to the interface evolution process.

[0009] Furthermore, an atomic-level interface model between the two ceramic phases Al2O3 and TiB2 is constructed, including: selecting the surfaces with the lowest surface energy of the two ceramic phases Al2O3 and TiB2 as the construction surface of Al2O3 and the construction surface of TiB2, respectively, and using the construction surface of Al2O3 and the construction surface of TiB2 to construct the atomic-level interface model.

[0010] Furthermore, in the constructed atomic-level interface model, the construction surface of TiB2 is placed on the upper layer and the construction surface of Al2O3 is placed on the lower layer.

[0011] Furthermore, molecular dynamics simulation parameters are set for the atomic-level interface model, including: using the PBE method under the generalized gradient approximation to calculate the exchange-correlation energy function; at the same time, using the ultrasoft pseudopotential method combined with the self-consistent field iteration method to solve the Kohn-Sham equation to determine the initial temperature, strain rate and boundary conditions of the molecular dynamics simulation.

[0012] Furthermore, a tensile strain simulation of the composite material composed of two ceramic phases was performed based on the atomic-level interface model, including: taking the direction perpendicular to the composite material interface as the stress application direction, and gradually increasing the lattice parameter in the vertical direction to simulate the tensile strain effect.

[0013] Furthermore, during the tensile strain simulation, a method of fixing the lattice constant is adopted to avoid complex lattice distortion.

[0014] Furthermore, the mean square displacement is determined based on the diffusion coefficient of atoms in the ceramic material, namely: ; in, represents the diffusion coefficient, represents the mean square displacement, Indicates time.

[0015] A second aspect of the present invention provides a ceramic material interface failure simulation system based on molecular dynamics simulation.

[0016] Ceramic material interface failure simulation system based on molecular dynamics simulation, including: The atomic-level interface model building module is configured to: construct an atomic-level interface model between two ceramic phases, Al2O3 and TiB2, based on the intrinsic crystal structure of the ceramic material; A parameter setting module is configured to: set molecular dynamics simulation parameters for the atomic-level interface model; a molecular dynamics simulation module configured to: perform a tensile strain simulation on a composite material composed of two ceramic phases based on an atomic-level interface model according to set molecular dynamics simulation parameters, and apply an external force and a temperature gradient during the tensile strain simulation; The interface failure mechanism analysis module is configured to: track the interface evolution process of the atomic-level interface model in real time, and determine the interface failure mechanism of the ceramic material according to the interface evolution process. A third aspect of the present invention provides a computer-readable storage medium having a program stored thereon, which, when executed by a processor, implements the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation as described in the first aspect of the present invention.

[0017] The fourth aspect of the present invention provides an electronic device, comprising a memory, a processor, and a program stored in the memory and executable on the processor. When the processor executes the program, the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation as described in the first aspect of the present invention are implemented.

[0018] One or more of the above technical solutions have the following beneficial effects: (1) Based on the intrinsic crystal structure of ceramic materials, the present invention constructs an atomic-level interface model between two ceramic phases, Al2O3 and TiB2, and sets molecular dynamics simulation parameters. According to the set molecular dynamics simulation parameters, a tensile strain simulation is performed on the composite material composed of the two ceramic phases based on the atomic-level interface model, and external forces and temperature gradients are loaded during the tensile strain simulation process. Through molecular dynamics simulation technology, the present invention realizes the coupled loading of multiple physical fields (tensile / shear / temperature gradient), and combines atomic-level dynamic tracking with parameterized model control to quantify key parameters such as interface bonding strength, local stress concentration, and atomic diffusion coefficient. Compared with existing technologies, the full atomic-scale simulation can fully reproduce the entire interface failure process under thermal-mechanical coupling conditions, and establish a quantitative correlation mechanism of "load input-microscopic response-macroscopic failure".

[0019] (2) When setting molecular dynamics simulation parameters for the atomic-level interface model, the present invention uses the PBE method under the generalized gradient approximation to calculate the exchange-correlation energy function; at the same time, the ultrasoft pseudopotential method is combined with the self-consistent field iteration method to solve the Kohn-Sham equation to determine the initial temperature, strain rate, and boundary conditions for the molecular dynamics simulation. As a result, the present invention directly outputs microscopic parameters such as interface bonding strength and atomic diffusion coefficient through means such as atomic displacement tracking, bond breakage energy calculation, and mean square displacement analysis. Compared with the existing technology, a verifiable chain of "surface energy calculation-interface structure regulation-atomic-level failure behavior" has been established, achieving a precise mapping of interface failure mechanism and experimental data.

[0020] Advantages of additional aspects of the present invention will be given in part in the following description and in part will be obvious from the following description, or will be learned through practice of the present invention. BRIEF DESCRIPTION OF THE DRAWINGS

[0021] The accompanying drawings, which constitute a part of the present invention, are used to provide a further understanding of the present invention. The exemplary embodiments of the present invention and their descriptions are used to explain the present invention and do not constitute improper limitations on the present invention.

[0022] Figure 1 This is a flow chart of a ceramic material interface failure simulation method based on molecular dynamics simulation in Example 1 of the present invention.

[0023] Figure 2 Schematic diagram of different interface models of ceramic materials in Example 1 of the present invention; wherein, Figure 2 (a) is a schematic diagram of different interface models of Al2O3. Figure 2 (b) is a schematic diagram of different interface models of TiB2.

[0024] Figure 3 Schematic diagram of the model of the ceramic material under different tensile strains in Example 1 of the present invention; wherein, Figure 3 (a) is a schematic diagram of the Al2O3 / TiB2 model under 5% tensile strain. Figure 3 (b) is a schematic diagram of the Al2O3 / TiB2 model under 10% tensile strain. Figure 3 (c) is a schematic diagram of the Al2O3 / TiB2 model under 15% tensile strain. Figure 3 (d) is a schematic diagram of the Al2O3 / TiB2 model under 20% tensile strain. Figure 3 (e) is a schematic diagram of the Al2O3 / TiB2 model under 25% tensile strain. Figure 3 (f) in the figure is a schematic diagram of the Al2O3 / TiB2 model under 30% tensile strain.

[0025] Figure 4 Schematic diagram of the ceramic material under different tensile stress and strain in Example 1 of the present invention Figure 5 Schematic diagram of the change in lattice area of ​​the ceramic material under different tensile strains in Example 1 of the present invention.

[0026] Figure 6 Schematic diagram of the change of mean square displacement under different strains in Example 1 of the present invention; wherein, Figure 6 (a) is a schematic diagram of mean square displacement at 0% strain. Figure 6 (b) is a schematic diagram of mean square displacement under 10% strain. Figure 6 (c) is a schematic diagram of mean square displacement under 20% strain. Figure 6 (d) is a schematic diagram of the mean square displacement under 30% strain. DETAILED DESCRIPTION

[0027] It should be noted that the following detailed descriptions are exemplary and intended to provide further explanation of the present invention. Unless otherwise specified, all technical and scientific terms used herein have the same meaning as commonly understood by those skilled in the art to which the present invention belongs.

[0028] It should be noted that the terms used herein are for describing particular embodiments only and are not intended to limit the exemplary embodiments according to the present invention.

[0029] In the absence of conflict, the embodiments of the present invention and the features thereof may be combined with each other.

[0030] The overall idea proposed by the present invention is: The present invention provides a ceramic material interface failure simulation method based on molecular dynamics simulation. By introducing molecular dynamics simulation technology, the stress response, bond breaking behavior and crack propagation process at the ceramic material interface are accurately analyzed at the atomic scale, thereby revealing the microscopic mechanism of ceramic material interface failure and providing theoretical support for the structural design and performance optimization of ceramic materials.

[0031] Example 1 This embodiment discloses a ceramic material interface failure simulation method based on molecular dynamics simulation.

[0032] like Figure 1 As shown in FIG, the ceramic material interface failure simulation method based on molecular dynamics simulation includes: Step S1, constructing an atomic-level interface model between two ceramic phases of Al2O3 and TiB2 based on the intrinsic crystal structure of the ceramic material; Step S2, setting molecular dynamics simulation parameters for the atomic-level interface model; Step S3, performing a tensile strain simulation on the composite material composed of the two ceramic phases based on an atomic-level interface model according to the set molecular dynamics simulation parameters, and applying an external force and a temperature gradient during the tensile strain simulation; Step S4: tracking the interface evolution process of the atomic-level interface model in real time, and determining the interface failure mechanism of the ceramic material according to the interface evolution process.

[0033] Based on the above process, the present invention uses high-precision, highly adaptable, and well-founded interface failure simulation to more realistically reproduce the entire process of ceramic interface crack initiation and expansion. To facilitate understanding of the technical solution of the present invention, the specific implementation method of the technical solution of the present invention is further explained and illustrated below.

[0034] In step S1, based on the intrinsic crystal structure of the ceramic material, taking into account factors such as crystal plane orientation matching, interface structure, and grain boundaries, an atomic-level interface model between the two ceramic phases of Al2O3 and TiB2 is constructed.

[0035] The lowest surface energy of the two ceramic phases, Al2O3 and TiB2, is selected as the Al2O3 construction surface and the TiB2 construction surface, respectively. The atomic-level interface model is constructed using the Al2O3 construction surface and the TiB2 construction surface. This can be achieved by the following methods: First, the surface energy of the most common free surfaces of Al2O3 is calculated, and each surface is compared; among them, the most common free surfaces of Al2O3 are Al2O3(112), Al2O3(001), Al2O3(012), Al2O3(110) and Al2O3(111). In the actual calculation, the vacuum layer is set to 15 Å, and the atomic thickness of each Al2O3 surface model is 17 layers, 12 layers, 18 layers, 14 layers and 11 layers respectively. Finally, the Al2O3(001) surface with the lowest surface energy is determined by calculation and used as the basis for constructing the interface model, that is, the Al2O3(001) surface is used as the construction surface of Al2O3. Specifically, the calculation results of the surface energy of the most common free surfaces of Al2O3 are shown in Table 1: Table 1 Calculation results of surface energy of different free surfaces of Al2O3

[0036] Correspondingly, in the calculation of the TiB2 surface, the surface energy of the most common free surfaces of TiB2 is also considered, and each surface is compared; among them, the most common free surfaces of TiB2 are TiB2(100), TiB2(110), TiB2(111), TiB2(210) and TiB2(211), and then the surface energy of each free surface is calculated. In the process of model construction, a 15 Å vacuum layer is also used to ensure the stability of the model; the atomic thickness of the TiB2 surface model is 6 layers, 7 layers, 9 layers, 12 layers and 14 layers respectively. Specifically, the calculation results of the surface energy of the most common free surfaces of TiB2 are shown in Table 2: Table 2 Calculation results of surface energy of different free surfaces of TiB2

[0037] In Table 1 and Table 2, the surface energy of the free surface , its mathematical form can be expressed as: ; in, represents the total energy of the free surface system (including the 15 Švacuum layer), is the total energy of the unit cell structure, and are the number of atoms in the two models, is the surface area (in Ų). Using this formula, we can calculate the surface energy of different surfaces and thus determine their stability.

[0038] Tables 1 and 2 list the surface energy calculation results for various common Al2O3 and TiB2 surfaces. The Al2O3(001) surface was found to have the lowest energy among these surfaces and was therefore chosen as the basis for constructing the interface. Similarly, the TiB2(111) surface, with a surface energy of 3.88 J / m², was the lowest of the TiB2 surface energy calculations and was therefore also chosen as the basis for the interface model.

[0039] In constructing the interface model, nine layers of TiB2(111) were stacked on a 12-layer Al2O3(001) surface, and a 15Å vacuum layer was added. After geometric optimization, an optimal structural model with energy balance was finally obtained.

[0040] In step S2, molecular dynamics simulation parameters are set for the atomic-level interface model. This can be achieved by the following method: Step 2-1: Since the PBE method can usually provide more accurate results when describing the electronic structure of the material, the PBE method under the generalized gradient approximation (GGA) is used to calculate the exchange-correlation energy function, that is: ; in, represents the exchange correlation energy, Represents the electron density.

[0041] Step 2-2: Use the ultrasoft pseudopotential method combined with the self-consistent field iteration method (SCF) to solve the Kohn-Sham equation.

[0042] The ultrasoft pseudopotential method effectively reduces computational costs, especially when dealing with larger crystal models, improving efficiency while ensuring accuracy. The self-consistent field (SCF) method is also used to solve the Kohn-Sham equation. This method adaptively adjusts electron density and potential energy, ensuring that each electron approaches the lowest energy state during repeated iterations, ensuring the accuracy of the calculation results.

[0043] Specifically, ultrasoft pseudopotentials are a type of pseudopotential proposed to improve computational efficiency. Compared to canonical pseudopotentials, ultrasoft pseudopotentials further simplify the effects of inner-shell electrons, thus requiring fewer plane-wave basis sets. Ultrasoft pseudopotentials are often chosen for practical calculations, and pseudopotentials can be obtained from public databases.

[0044] The Kohn-Sham equations are constructed using a plane wave basis set and pseudopotentials to solve the electron wave function and total energy. During the calculation, the coefficients of the wave function expansion are updated through a self-consistent iterative method until convergence to a given accuracy.

[0045] In each iteration, the electron density is calculated by To update the potential energy and, in turn, the wave function. Through self-consistent iteration, the system's ground-state energy, electron density, and various physical properties are ultimately obtained. This in turn determines the initial temperature, strain rate, and boundary conditions for the molecular dynamics simulation.

[0046] In step S3, according to the set molecular dynamics simulation parameters, a tensile strain simulation is performed on the composite material composed of two ceramic phases based on the atomic-level interface model, and external forces and temperature gradients are loaded during the tensile strain simulation process. By applying tensile, shear and other strain methods, the mechanical response and stress behavior of the interface area under different working conditions are simulated.

[0047] To ensure calculation accuracy and avoid external environmental influences, a bulk model was used for simulation instead of a vacuum layer. This approach more realistically reproduces the mechanical behavior of actual materials, particularly the stress distribution and deformation at the interface.

[0048] As an optional embodiment, Figure 3 The figure shows a schematic diagram of the model of ceramic materials under different tensile strains when the interface spacing is set to 2 Å and the atomic spacing is set to 4 Å. In the atomic-level interface model, the TiB2 construction surface is placed on the upper layer and the Al2O3 construction surface is placed on the lower layer. Specifically, the upper layer is the TiB2(111) crystal plane and the lower layer is the Al2O3(001) crystal plane. The overall model contains 456 atoms, and the three lattice angles are all set to 90°. Among them, the interface spacing is set to 2 Å. This distance can ensure reasonable lattice matching in the simulation and maximize the interaction at the interface. At the same time, the atomic spacing is set to 4 Å, which provides suitable initial conditions for the interaction between atoms in the simulation.

[0049] In the tensile strain of the composite material interface, the deformation behavior of the material under external load is simulated, and the direction of stress application is set to be perpendicular to the material interface, that is, the direction perpendicular to the composite material interface is used as the stress application direction; and the lattice parameters in the vertical direction are gradually increased to simulate the tensile effect.

[0050] In the tensile strain simulation process, in order to improve calculation efficiency and reduce calculation time, the method of fixing the lattice constant is adopted to avoid complex lattice distortion. Specifically, the three directions a, b, and c are fixed to avoid complex lattice distortion in the simulation, and focus more on studying the effect of uniaxial stress on the interface layer of the composite material. In each step of the tensile simulation, the structure obtained by the previous round of tensile simulation is used as a new initial model for calculation. As an optional embodiment, the tensile strain is set to 5% to gradually increase the stress and observe the system response.

[0051] In step S4, the interface evolution process of the atomic-level interface model is tracked in real time, and the interface failure mechanism of the ceramic material is determined based on the interface evolution process. This can be achieved by the following methods: Step S4-1: By analyzing the curve, deeply understand the mechanical properties of the material.

[0052] like Figure 4As shown in the graph, in the initial stages of tensile deformation, i.e., when the strain is between 0% and 5% and between 5% and 20%, the stress increases approximately linearly with increasing strain, indicating that the material is still in the elastic deformation range and the interface structure has not yet undergone significant damage. As the strain continues to increase, the stress reaches a maximum of approximately 379 MPa when the strain reaches 20%. At this point, the atomic arrangement within the interface layer is already affected by the significant external forces, causing significant changes in the interatomic spacing in local areas and the tensile stress on the chemical bonds reaching its limit. When the strain exceeds 20%, the curve shows a clear downward trend in stress, indicating that the interface structure of the composite ceramic material begins to experience severe deformation and localized instability. Atoms at the interface rearrange, gradually leading to structural failure. As the strain increases further, the integrity of the interface layer is destroyed, ultimately leading to interface structural failure. This phenomenon reflects the ultimate bearing capacity of Al2O3 / TiB2 composite ceramics under tensile stress and the failure mechanism of their interface layer.

[0053] Step S4-2: further analyzing the structural adjustment and failure mechanism of the Al2O3 / TiB2 composite material interface under stress by observing the change in the lattice area of ​​the Al2O3 / TiB2 composite ceramic material under tension.

[0054] like Figure 5 As shown in the figure, under tension, the Al2O3 / TiB2 composite ceramic material first increases, then decreases, and then increases again as the strain increases. This phenomenon of lattice area changing with strain can be linked to the "necking phenomenon" in tensile experiments in macroscopic mechanics. In traditional tensile experiments on ceramic materials, when the material is subjected to large tensile stress, the material shrinks in local areas, which is similar to the trend of lattice area changes at the microscale. The lattice deformation during tension actually reflects the microscopic stress distribution and structural changes in the interface region, further explaining the structural adjustment and failure mechanism of the Al2O3 / TiB2 composite interface under stress.

[0055] Step S4-3: Analyze the diffusion and exfoliation mechanism of the ceramic interface based on atomic displacement.

[0056] The mean square displacement can be determined based on the diffusion coefficient of atoms in the ceramic material, namely: ; in, represents the diffusion coefficient, represents the mean square displacement, Indicates time.

[0057] like Figure 6The mean square displacement changes of the four elements Al, O, B, and Ti under different strain conditions (0%, 10%, 20%, and 30%) clearly show that the diffusion coefficients of the atoms are arranged from large to small in the order: B>Ti>O>Al. This indicates that the diffusion capacity of atoms varies significantly under different strain states. The specific diffusion coefficient values ​​are shown in Table 3: Table 3 Diffusion coefficients under different atoms

[0058] The data in Table 3 show that the diffusion coefficients of Al, O, B, and Ti reach their minimum values ​​when the strain reaches 20%. This phenomenon indicates that at 20% strain, the relative motion between atoms slows, indicating that the material is stable under this strain. However, this stability is due to structural failure caused by the breaking of chemical bonds. As the strain increases, the bonding between atoms gradually weakens, affecting the integrity of the material structure.

[0059] Furthermore, if Figure 2 Shown are schematic diagrams of different interface models for ceramic materials; Figure 2 (a) is a schematic diagram of different interface models of Al2O3. Figure 2 Figure (b) shows schematic diagrams of different TiB2 interface models. By setting and optimizing the Al2O3 / TiB2 structural model to achieve a relatively stable state, the Al2O3 / TiB2 composite ceramic tool material was subjected to tensile and shear strains. The results show that at 20% tensile strain, the stress reached a maximum of 379 MPa, while the lattice area decreased to 915.880 Å2. The stability of the interface region decreased significantly. With continued strain, the interface structure gradually became unstable, the interatomic diffusion coefficient gradually decreased, and the interface structure failed due to bond breakage.

[0060] The ceramic material interface failure simulation method based on molecular dynamics simulation provided by the present invention can more realistically reproduce the entire process of ceramic interface from crack initiation to expansion, thereby providing scientific guidance for the analysis and application of ceramic materials.

[0061] Example 2 This embodiment discloses a ceramic material interface failure simulation system based on molecular dynamics simulation.

[0062] Ceramic material interface failure simulation system based on molecular dynamics simulation, including: The atomic-level interface model building module is configured to: construct an atomic-level interface model between two ceramic phases, Al2O3 and TiB2, based on the intrinsic crystal structure of the ceramic material; A parameter setting module is configured to: set molecular dynamics simulation parameters for the atomic-level interface model; a molecular dynamics simulation module configured to: perform a tensile strain simulation on a composite material composed of two ceramic phases based on an atomic-level interface model according to set molecular dynamics simulation parameters, and apply an external force and a temperature gradient during the tensile strain simulation; The interface failure mechanism analysis module is configured to: track the interface evolution process of the atomic-level interface model in real time, and determine the interface failure mechanism of the ceramic material according to the interface evolution process. Example 3 The purpose of this embodiment is to provide a computer-readable storage medium.

[0063] A computer-readable storage medium stores a computer program, which, when executed by a processor, implements the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation as described in the first embodiment of the present disclosure.

[0064] Example 4 The purpose of this embodiment is to provide an electronic device.

[0065] An electronic device includes a memory, a processor, and a program stored in the memory and executable on the processor. When the processor executes the program, the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation as described in the first embodiment of the present disclosure are implemented.

[0066] The steps involved in the apparatuses of Examples 2, 3, and 4 above correspond to those of Method Example 1. For detailed implementations, please refer to the relevant description of Example 1. The term "computer-readable storage medium" should be understood to mean a single medium or multiple media containing one or more instruction sets; it should also be understood to include any medium capable of storing, encoding, or carrying an instruction set for execution by a processor and causing the processor to perform any method of the present invention.

[0067] Those skilled in the art will appreciate that the modules or steps of the present invention described above can be implemented using a general-purpose computer device. Alternatively, they can be implemented using program code executable by a computing device, which can then be stored in a storage device and executed by the computing device. Alternatively, they can be fabricated into separate integrated circuit modules, or multiple modules or steps can be fabricated into a single integrated circuit module for implementation. The present invention is not limited to any specific combination of hardware and software.

[0068] Although the above describes the specific embodiments of the present invention in conjunction with the accompanying drawings, it is not intended to limit the scope of protection of the present invention. Those skilled in the art should understand that various modifications or variations that can be made by those skilled in the art on the basis of the technical solution of the present invention without any creative work are still within the scope of protection of the present invention.

Claims

1. A ceramic material interface failure simulation method based on molecular dynamics simulation, characterized in that: include: Based on the intrinsic crystal structure of ceramic materials, an atomic-level interface model between Al2O3 and TiB2 ceramic phases was constructed; Setting molecular dynamics simulation parameters for the atomic-level interface model; According to the set molecular dynamics simulation parameters, a tensile strain simulation of the composite material composed of two ceramic phases is performed based on the atomic-level interface model, and external forces and temperature gradients are applied during the tensile strain simulation; The interface evolution process of the atomic-level interface model is tracked in real time, and the interface failure mechanism of the ceramic material is determined according to the interface evolution process.

2. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 1, characterized in that: Constructing an atomic-level interface model between two ceramic phases, Al2O3 and TiB2, includes: selecting the surfaces with the lowest surface energy of the two ceramic phases, Al2O3 and TiB2, as the construction surface of Al2O3 and the construction surface of TiB2, respectively, and using the construction surface of Al2O3 and the construction surface of TiB2 to construct the atomic-level interface model.

3. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 2, characterized in that: In the atomic-level interface model, the TiB2 construction surface is placed on the upper layer and the Al2O3 construction surface is placed on the lower layer.

4. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 1, characterized in that: Molecular dynamics simulation parameters are set for the atomic-level interface model, including: using the PBE method under the generalized gradient approximation to calculate the exchange-correlation energy function; at the same time, using the ultrasoft pseudopotential method combined with the self-consistent field iteration method to solve the Kohn-Sham equation to determine the initial temperature, strain rate and boundary conditions of the molecular dynamics simulation.

5. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 1, characterized in that: The tensile strain simulation of the composite material composed of two ceramic phases is performed based on the atomic-level interface model, including: taking the direction perpendicular to the composite material interface as the stress application direction, and gradually increasing the lattice parameter in the vertical direction to simulate the tensile strain effect.

6. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 5, characterized in that: During the tensile strain simulation, the method of fixing the lattice constant is adopted to avoid complex lattice distortion.

7. The ceramic material interface failure simulation method based on molecular dynamics simulation according to claim 1, characterized in that: The mean square displacement is determined based on the diffusion coefficient of atoms in the ceramic material, that is: ； in, represents the diffusion coefficient, represents the mean square displacement, Indicates time.

8. Ceramic material interface failure simulation system based on molecular dynamics simulation, characterized by: include: The atomic-level interface model building module is configured to: construct an atomic-level interface model between two ceramic phases, Al2O3 and TiB2, based on the intrinsic crystal structure of the ceramic material; A parameter setting module is configured to: set molecular dynamics simulation parameters for the atomic-level interface model; a molecular dynamics simulation module configured to: perform a tensile strain simulation on a composite material composed of two ceramic phases based on an atomic-level interface model according to set molecular dynamics simulation parameters, and apply an external force and a temperature gradient during the tensile strain simulation; The interface failure mechanism analysis module is configured to: track the interface evolution process of the atomic-level interface model in real time, and determine the interface failure mechanism of the ceramic material according to the interface evolution process.

9. A computer-readable storage medium having a program stored thereon, characterized in that: When the program is executed by a processor, the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation are implemented as described in any one of claims 1 to 7.

10. An electronic device comprising a memory, a processor, and a program stored in the memory and executable on the processor, wherein: When the processor executes the program, the steps of the ceramic material interface failure simulation method based on molecular dynamics simulation are implemented as described in any one of claims 1 to 7.

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