Atomistic simulation method for phase transformation and dislocation activity in phase-stable ti80 alloy
By establishing an EAM potential function based on the mesoatomic method and optimizing it using a genetic algorithm, the potential function defects in the simulation of Ti80 alloy were solved, and the effective simulation of alloy phase transformation and dislocation activity was realized, which promoted the research and development of new materials.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- SHANGHAI UNIV
- Filing Date
- 2024-04-19
- Publication Date
- 2026-06-19
Smart Images
Figure CN118711679B_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of molecular dynamics, and in particular to an atomic-level simulation method for phase transformation and dislocation activity in a phase-stable Ti80 alloy. Background Technology
[0002] Ti80 dual-phase alloys exhibit good stability in their close-packed hexagonal (HCP) structure at low strain. As the strain level increases, a phase transformation occurs, with the body-centered cubic (BCC) structure transforming into the more stable HCP phase, accompanied by dislocation activity such as dislocation walls, twin boundaries, and cross-slip. This dislocation activity not only effectively improves the alloy's plasticity but also, due to the newly formed HCP phase resulting from the martensitic transformation, it possesses higher strength, often resulting in Ti80 alloys exhibiting both high strength and high toughness.
[0003] Computational simulation has become one of the main methods for studying the properties and deformation mechanisms of titanium alloys. Among them, molecular dynamics (MD) is a common computational simulation method that can simulate the material deformation process at the atomic level. The interaction between atoms can be represented by the corresponding potential function, and the various evolution processes of atoms during the deformation process can be observed in real time.
[0004] For Ti80 alloy, existing potential functions cannot effectively describe its physical properties and plastic deformation mechanisms, causing MD simulations to lag behind experiments and applications. Furthermore, the lack of a specific potential function developed for Ti80 alloy further limits MD simulations for this series of alloys. Summary of the Invention
[0005] The purpose of this invention is to overcome the deficiency of the prior art in lacking the potential function of Ti80 alloy and to provide an atomic-level simulation method for phase transformation and dislocation activity of phase-stable Ti80 alloy.
[0006] The objective of this invention can be achieved through the following technical solutions:
[0007] An atomic-level simulation method for phase transformation and dislocation activity in a phase-stable Ti80 alloy includes the following steps:
[0008] S1: Establish the EAM potential function based on the mesoatomic method;
[0009] S2: Randomly generate undetermined coefficients of the potential function to obtain the material parameters of the Ti80 alloy to be tested. Taking the material parameters of the Ti80 alloy to be tested as the target, the undetermined coefficients of the potential function are optimized and solved by a genetic algorithm to obtain multiple potential functions to be tested.
[0010] S3: Based on the fit, lattice configuration and dislocation configuration of the Ti80 alloy to be tested, examine the phase stability, dislocation slip capability and stability of each potential function to be tested, and obtain the potential function that conforms to the material parameters of the Ti80 alloy to be tested.
[0011] S4: Calculate and simulate the alloy phase transformation and dislocation activity process of Ti80 alloy based on the potential function that matches the material parameters of the Ti80 alloy to be tested.
[0012] Furthermore, the expression for calculating the EAM potential function is as follows:
[0013]
[0014] In the formula, E is the total energy of the potential function, and F(ρ) i φ represents the embedding energy of atom i; ij (r ij Let ρ be the potential between atom i and atom j; for the fundamental potential functions F(ρ) and φ(r), the expressions are as follows:
[0015]
[0016] In the formula, ρ represents the local electron density near atom i, i and p represent the index of the optimization parameters, H represents the Heaviside optimization matrix, and a1, a2, a3, a4, a5, b... i c i,p r i All are optimization parameters, r represents the radius node in the optimization process, and r0 represents the cutoff radius of the potential function.
[0017] Furthermore, step S2 specifically includes:
[0018] S21: Set the initial parameter solution and calculate the fitness of each individual in the initial parameter solution;
[0019] S22: Calculate the new parameter solution using the gradient descent method, and calculate the fitness of each individual in the new parameter solution;
[0020] S23: Compare the fitness of the initial parameter solution with the fitness of the new parameter solution, retain the parameter solution with high fitness, and add white noise to the parameter solution with high fitness;
[0021] S24: Repeat S22-S23 until the maximum number of iterations is reached, and obtain the potential function to be measured based on the parameter solution retained at this time.
[0022] Furthermore, step S3 specifically includes:
[0023] S31: Read in the potential function to be measured, select a certain number of potential functions based on the fit of the material parameters, and plot the function curve of the potential function;
[0024] S32: For the potential functions obtained by screening, use the specified first configuration to perform a compression test to screen out the potential functions with phase stability capability;
[0025] S33: For potential functions with phase stabilization capability, use the specified second configuration to perform a base plane dislocation shear test to screen out potential functions with base plane dislocation sliding capability;
[0026] S34: For potential functions with basal dislocation sliding capability, use the specified third configuration to perform cylindrical dislocation shear test and screen out potential functions with cylindrical dislocation sliding capability.
[0027] S35: For a potential function with cylindrical dislocation sliding capability, a two-phase configuration compression test is performed using the specified fourth configuration to obtain a potential function with phase-to-phase interface stability at low strain.
[0028] Furthermore, the first specified configuration is a perfect lattice configuration of 15nm×15nm×1nm; the second specified configuration is a basal dislocation configuration of 44nm×1nm×19nm; the third specified configuration is a cylindrical dislocation configuration of 44nm×20nm×1nm; and the fourth specified configuration is a two-phase configuration of 10.6nm×22.7nm×11.2nm.
[0029] Furthermore, step S4 specifically includes:
[0030] S41: Constructs the crystal lattice configuration of the alloy;
[0031] S42: Set test parameters;
[0032] S43: Using a potential function that has stability between phase and phase interfaces under low strain, the phase transformation and dislocation activity of the alloy are tested under test parameters in the crystal lattice configuration, and the test results are obtained.
[0033] Furthermore, the crystal lattice configuration is a perfect crystal lattice configuration, and the corresponding orientations of the perfect crystal lattice configuration are respectively... And z-
[0001] .
[0034] Furthermore, the lattice configuration is either a basal plane dislocation configuration or a cylindrical dislocation configuration, and the corresponding orientation of the basal plane dislocation configuration is... y-
[0001] and The corresponding orientations of the cylindrical dislocation configurations are respectively And z-
[0001] .
[0035] Furthermore, the crystal lattice configuration is a two-phase configuration, and the corresponding orientations of the two-phase configuration are... and
[0036] Furthermore, the crystal lattice configuration is a four-grain configuration, and the orientation corresponding to the four-grain configuration is... And z-
[0001] .
[0037] Compared with the prior art, the present invention has the following beneficial effects:
[0038] 1) The potential function of this invention can be used for molecular dynamics simulation of phase transformation and plastic deformation mechanisms of Ti80 alloy; it is optimized using a genetic algorithm based on the EAM potential function framework; this potential function can simulate the slip of basal or cylindrical dislocations, the phase stability and phase transformation process of two-phase configurations, the formation process of dislocation activities such as dislocation walls and cross-slip, and the performance under various lattice structures, which can promote the MD simulation research of phase transformation and plastic deformation mechanisms of this series of alloys, and thus provide data simulation methods for the research and development of new materials. Attached Figure Description
[0039] Figure 1 This is a schematic diagram of the method flow for the potential function of the present invention.
[0040] Figure 2a This is an energy-strain curve diagram of the potential function of the present invention under tension and compression along the
[0002] crystal orientation.
[0041] Figure 2b The potential function of this invention along Energy-strain curves for crystal orientation stretching and compression.
[0042] Figure 2c The potential function of this invention along Energy-strain curves for crystal orientation stretching and compression.
[0043] Figure 2d The energy-strain curve of the F function.
[0044] Figure 2e This is a graph of the potential function φ.
[0045] Figure 2f This is a Rose curve diagram for the BCC phase.
[0046] Figure 2g This is a map showing the actual values of the energy cloud map for the HCP phase.
[0047] Figure 2h This is a reference value map of the energy cloud diagram for the HCP phase.
[0048] Figure 3a The image shows the compression test results for a perfect lattice configuration at 0.0% stress.
[0049] Figure 3b The figure shows the compression test results for a perfect lattice configuration at a stress value of 2.0%.
[0050] Figure 3c The figure shows the compression test results for a perfect lattice configuration at a stress value of 4.0%.
[0051] Figure 3d The image shows the compression test results for a perfect lattice configuration at a stress value of 6.0%.
[0052] Figure 3e The image shows the compression test results for a perfect lattice configuration at 8.0% stress.
[0053] Figure 3f The image shows the compression test results for a perfect lattice configuration at a stress value of 10.0%.
[0054] Figure 4a The figure shows the shear test results of the basal plane dislocation slip capacity during relaxation.
[0055] Figure 4b The figure shows the shear test results of the basal plane dislocation slip capacity at 5 ps.
[0056] Figure 4c The figure shows the shear test results of the basal plane dislocation slip capacity at 15 ps.
[0057] Figure 4d The figure shows the shear test results of the basal plane dislocation slip capacity at 25 ps.
[0058] Figure 4e The figure shows the shear test results of the basal plane dislocation slip capacity at 40 ps.
[0059] Figure 4f The figure shows the shear test results of the cylindrical dislocation slip capacity during relaxation.
[0060] Figure 4g The figure shows the shear test results of the cylindrical dislocation slip capacity at 5 ps.
[0061] Figure 4h The figure shows the shear test results of the cylindrical dislocation slip capacity at 15 ps.
[0062] Figure 4i The figure shows the shear test results of the cylindrical dislocation slip capacity at 25 ps.
[0063] Figure 4j The figure shows the shear test results of the cylindrical dislocation slip capacity at 40 ps.
[0064] Figure 5a This is the phase transition diagram for a two-phase configuration under compression with a stress value of 5.0%.
[0065] Figure 5b This is the phase transition diagram for a two-phase configuration under compression with a stress value of 5.4%.
[0066] Figure 5c This is the phase transition diagram for a two-phase configuration under compression with a stress value of 5.8%.
[0067] Figure 5d This is the phase transition diagram for a two-phase configuration under compression with a stress value of 6.2%.
[0068] Figure 5e This is the phase transition diagram for a two-phase configuration under compression with a stress value of 6.6%.
[0069] Figure 5f This is the phase transition diagram for a two-phase configuration under compression with a stress value of 7.0%.
[0070] Figure 6a The figure shows the compression test results of the four-grain configuration during relaxation.
[0071] Figure 6b The figure shows the compression test results of the four-grain configuration at 0 ps.
[0072] Figure 6c The figure shows the compression test results of the four-grain configuration at 50 ps.
[0073] Figure 6d The figure shows the compression test results of the four-grain configuration at 80 ps.
[0074] Figure 6e The figure shows the compression test results of the four-grain configuration at 90 ps.
[0075] Figure 6f The figure shows the compression test results of the four-grain configuration at 130 ps.
[0076] Figure 6g for Figure 6d A diagram showing the atomic stacking faults inside the grain.
[0077] Figure 7 This is a schematic diagram of the potential function optimization process of the present invention. Detailed Implementation
[0078] The present invention will now be described in detail with reference to the accompanying drawings and specific embodiments. These embodiments are based on the technical solution of the present invention and provide detailed implementation methods and specific operating procedures. However, the scope of protection of the present invention is not limited to the following embodiments.
[0079] Example 1
[0080] like Figure 1As shown, this invention provides an atomic-level simulation method for phase transformation and dislocation activity in a phase-stable Ti80 alloy, comprising the following steps:
[0081] S1: Establish the EAM potential function based on the mesoatomic method;
[0082] The establishment of mesoatomic molecular dynamics simulation methods is based on the following two assumptions:
[0083] Based on the mesoatomic method, various alloying elements in Ti80 alloy are simplified into a virtual "mesoatomic atom", which reduces the difficulty of developing the corresponding potential function and expands the application of MD simulation in the study of titanium alloy properties.
[0084] Existing EAM potential functions are applicable to metallic materials, where electrons are not fixed around atoms but dispersed throughout the crystal lattice—the well-known free electron gas model. Each atom contributes electron density to the surrounding environment; the electron density at a point in space is the sum of the electron densities contributed by all atoms at that point, forming a background of electron density. The interaction between atoms and these electrons (excluding those contributed by the atom itself) is equivalent to embedding the atom into this background. Therefore, based on the EAM method, the potential function is developed, and the expression for the total energy E of the potential function is:
[0085]
[0086] In the formula: F(ρ) i φ represents the embedding energy of atom i; ij (r ij Let ρ be the potential between atom i and atom j; for the fundamental potential functions F(ρ) and φ(r), their specific forms are:
[0087]
[0088] In the formula, ρ represents the local electron density near atom i, i and p represent the indices of the optimization parameters, H represents the Heaviside optimization matrix, and a1, a2, a3, a4, a5, b... i c i,p r i All are optimization parameters, r represents the radius node in the optimization process, and r0 represents the cutoff radius of the potential function.
[0089] S2: Randomly generate undetermined coefficients of the potential function to obtain the material parameters of the Ti80 alloy to be tested. Taking the material parameters of the Ti80 alloy to be tested as the target, the undetermined coefficients of the potential function are optimized and solved by a genetic algorithm to obtain multiple potential functions to be tested.
[0090]
[0091] In the formula: Z represents the residual of the objective parameter, and M represents the total amount of the objective parameter to be optimized. The fitting results are for the material parameters. ω is the target value of the material parameter. m These are the weights of the material parameters. The conjugate gradient method is used to find the minimum residual during the optimization process, as detailed below:
[0092] S21: Set the initial parameter solution and calculate the fitness of each individual in the initial parameter solution;
[0093] S22: Calculate the new parameter solution using the gradient descent method, and calculate the fitness of each individual in the new parameter solution;
[0094] S23: Compare the fitness of the initial parameter solution with the fitness of the new parameter solution, retain the parameter solution with high fitness, and add white noise to the parameter solution with high fitness;
[0095] S24: Repeat S22-S23 until the maximum number of iterations is reached. Substitute the parameters retained at this point back into the above equation to obtain the potential function to be measured.
[0096] S3: Based on the fit, lattice configuration, and dislocation configuration of the Ti80 alloy under test, examine the phase stability, dislocation slip capability, and stability of each potential function to be tested, and obtain the potential functions that conform to the material parameters of the Ti80 alloy under test; the specific screening process is as follows:
[0097] S31: Read in the potential function to be measured, select a certain number of potential functions based on the fit of the material parameters, and plot the function curve of the potential function;
[0098] S32: For the potential functions obtained by screening, a compression test is performed using a perfect lattice configuration of 15nm×15nm×1nm to screen out potential functions with phase stability.
[0099] S33: For potential functions with phase stabilization capability, a 44nm×1nm×19nm basal dislocation configuration is used to perform basal dislocation shearing tests to screen out potential functions with basal dislocation sliding capability.
[0100] S34: For potential functions with basal dislocation sliding capability, cylindrical dislocation shearing tests are performed using a cylindrical dislocation configuration of 44nm×20nm×1nm to screen out potential functions with cylindrical dislocation sliding capability.
[0101] S35: For a potential function with cylindrical dislocation sliding capability, a two-phase configuration of 10.6nm×22.7nm×11.2nm was used to perform a two-phase configuration compression test to obtain a potential function with phase-to-phase interface stability under low strain.
[0102] This invention uses a genetic algorithm for iterative optimization to continuously obtain new parameter solutions. Then, it solves for material parameters based on the potential function equation to reduce the error with the target parameters. Finally, it screens available potential functions through a series of MD tests to complete the optimization process of the interatomic interaction potential function.
[0103] S4: Calculate and simulate the alloy phase transformation and dislocation activity process of Ti80 alloy based on the potential function that matches the material parameters of the Ti80 alloy to be tested.
[0104] S41: Constructs the crystal lattice configuration of the alloy;
[0105] S42: Set test parameters;
[0106] S43: Using a potential function that has stability between phase and phase interfaces under low strain, the phase transformation and dislocation activity of the alloy are tested under test parameters in the crystal lattice configuration, and the test results are obtained.
[0107] In this embodiment, the specific process of obtaining the usable potential function is as follows:
[0108] like Figure 7 As shown: First, a set of initial parameter solutions is given, which are then substituted into the equations of the F(ρ) and φ(r) functions:
[0109]
[0110] Once the specific function expression is obtained, the formula for total energy E can be used:
[0111]
[0112] Obtain the fitted values of the material parameters and use the formula for the target value and residuals:
[0113]
[0114] The residual value is calculated. Then, the gradient descent method is used to continuously optimize and obtain new parameter solutions B, retaining the better parameter solutions. Table 1 shows a specific parameter solution of a potential function obtained by this invention. Using this parameter solution, the specific parameter values of the material at this point can be obtained, as shown in Table 2.
[0115] Table 1 Parametric solutions of the potential function
[0116]
[0117] Table 2 shows the material parameters used for potential function fitting, along with their optimized and target parameters.
[0118]
[0119]
[0120] As can be seen from Table 2, the fitting results of our potential function for the main material parameters of Ti80 alloy are basically consistent with the target values. Furthermore, as... Figures 2a-2h As shown, during the potential function optimization process, we obtained the compression energy curves of the configuration in different directions, the function curve of the embedding energy function F(ρ), the function curve of the potential function φ(r), the Rose equation curve of the BCC phase, and the Rose energy cloud map of the HCP phase under different c / a values and WS radii. In the process of plotting the relevant function curves, we obtained the potential function parameters for subsequent tests in this embodiment. As shown in Figure 2, the function graphs are smooth and continuous, and the energy fitting degree of the two phases in the material is highly consistent, which to a certain extent ensures the stability of the configuration during the MD test process and ensures that atomic explosions will not occur.
[0121] Compression testing was performed using a perfect crystal lattice configuration, and the specific steps are as follows:
[0122] (1) Construct a perfect lattice configuration with dimensions of 15nm×15nm×1nm, with corresponding orientations as follows: Together with z-
[0001] , there are a total of 12000 atoms.
[0123] (2) Write the in.lammps script file for the MD testing process, with the following specific conditions:
[0124] (2.1) Set the X, Y, and Z axes of the configuration as periodic boundary conditions;
[0125] (2.2) The potential function is the EAM potential function;
[0126] (2.3) The test temperature condition is 300K;
[0127] (2.4) The ensemble used during testing is the NVT ensemble;
[0128] (2.5) The time step is 1fs;
[0129] (2.6) The relaxation time is 20000ps;
[0130] (2.7) The maximum compressive strain is 10%, and the compression is along the Y-axis.
[0131] (3) Generate test cases, including configuration file Atoms.lammps, test script in.lammps, potential function file HEA.eam.fs, and task submission script lammps.lsf.
[0132] (4) MD tests were performed using a large-scale atomic and molecular parallel simulator (LAMMPS).
[0133] (5) The test results were visualized using OVITO software, and different crystal structures were colored using common neighbor analysis (CNA).
[0134] Simulation results are as follows Figures 3a-3f As shown, during compression, the perfect lattice remains stable until the strain reaches 9%, at which point a phase transition occurs in the configuration. This means that the number of HCP atoms in the configuration begins to decrease, and the phase stability begins to decline. However, overall, the stability of the HCP phase is good.
[0135] Example 2
[0136] The difference between this embodiment and Embodiment 1 is that:
[0137] One of the configurations used is a basal dislocation configuration with dimensions of 44nm × 1nm × 19nm, corresponding to an x- orientation. y-
[0001] and One is a cylindrical dislocation configuration with dimensions of 44nm×20nm×1nm, and the corresponding orientations are respectively Both z-
[0001] have 47840 atoms. For the basal dislocation configuration, a free boundary condition is used along the z-axis, with the relaxation time reduced to 10000 ps. Shear loading is applied to the xy-plane, with a maximum shear stress of 200 MPa. For the cylindrical dislocation configuration, a free boundary condition is used along the y-axis, with the relaxation time reduced to 10000 ps. Shear loading is applied to the xz-plane, with a maximum shear stress of 200 MPa.
[0138] Simulation results are as follows Figures 4a-4j As shown, as the shear force gradually increases, when τ = 80 MPa, dislocations begin to slide on the basal or cylindrical planes and eventually slide completely, which means that the plasticity of this series of alloys is better.
[0139] Example 3
[0140] The difference between this embodiment and the previous embodiments is that:
[0141] One of the configurations used is a two-phase configuration with dimensions of 10.6 nm × 22.7 nm × 11.2 nm, 150,000 atoms, and corresponding orientations. and The material is compressed along the Y-axis with a maximum compressive strain of 10% and a relaxation time of 50,000 ps. The rest of the LAMMPS script file is the same as in Example 1.
[0142] Simulation results are as follows Figures 5a-5fAs shown, the phase-to-phase interface remains stable before the strain level reaches 5%; when the strain level reaches 5%, a phase transition begins to occur in the configuration, and the phase interface of the two phases remains stable throughout the process. This indicates that our potential function exhibits good stability at low strain, and the plastic deformation capacity is improved.
[0143] Example 4
[0144] The difference between this embodiment and the previous embodiments is that:
[0145] A four-grain configuration with dimensions of 52nm × 45nm × 3nm and an atomic number of 370,000 was constructed, with the corresponding orientation being... And z-
[0001] . It is compressed along the X-axis with a maximum compressive strain of 15% and a relaxation time of 50,000 ps. The X and Y axes use the NVT ensemble, and the Z axis uses the NPT ensemble. The other contents of the LAMMPS script file are the same as in Example 1.
[0146] Simulation results are as follows Figures 6a-6g As shown: After relaxation, small dislocations form at polycrystalline grain boundaries, creating dislocation walls; as the strain level increases, new grains nucleate, stacking faults form within the grains, and the atomic stacking sequence is as follows. Figure 6d As shown, this subsequently forms at the grain boundary contact. Twin boundaries, such as Figure 6f As shown. The atomic stacking faults inside the grain are as follows. Figure 6g As shown in the figure. This indicates that our potential function can describe the plastic deformation mechanism of this series of materials, which can promote the design of new materials.
[0147] The preferred embodiments of the present invention have been described in detail above. It should be understood that those skilled in the art can make numerous modifications and variations based on the concept of the present invention without creative effort. Therefore, all technical solutions that can be obtained by those skilled in the art based on the concept of the present invention through logical analysis, reasoning, or limited experimentation on the basis of existing technology should be within the scope of protection defined by the claims.
Claims
1. A method of atomistic simulation of phase transformation and dislocation activity in a phase stable Ti80 alloy, characterized in that, Includes the following steps: S1: Establish the EAM potential function based on the mesoatomic method; S2: Randomly generate undetermined coefficients of the potential function to obtain the material parameters of the Ti80 alloy to be tested. Taking the material parameters of the Ti80 alloy to be tested as the target, the undetermined coefficients of the potential function are optimized and solved by a genetic algorithm to obtain multiple potential functions to be tested. S3: Based on the fit, lattice configuration and dislocation configuration of the Ti80 alloy to be tested, examine the phase stability, dislocation slip capability and stability of each potential function to be tested, and obtain the potential function that conforms to the material parameters of the Ti80 alloy to be tested. S4: Calculate and simulate the alloy phase transformation and dislocation activity process of Ti80 alloy based on the potential function that matches the material parameters of the Ti80 alloy to be tested; The expression for calculating the EAM potential function is as follows: In the formula, The total energy of the potential function. For atoms i Embedding energy; For atoms i and atoms j Potential energy between; for the fundamental function of the potential function functions and The functions and expressions are as follows: In the formula, ρ Represents atoms i The local electron density in the vicinity and, i, p Indicates the index of the optimization parameter. H This represents the Heaviside optimization matrix. a 1 、a 2 、a 3 、a 4 、a 5 、b i 、c i,p 、r i All are optimized parameters. r This represents the radius node during the optimization process. r 0 Represents the cutoff radius of the potential function; Step S3 is as follows: S31: Read in the potential function to be measured, select a certain number of potential functions based on the fit of the material parameters, and plot the function curve of the potential function; S32: For the potential functions obtained by screening, use the specified first configuration to perform a compression test to screen out the potential functions with phase stability capability; S33: For potential functions with phase stabilization capability, use the specified second configuration to perform a base plane dislocation shear test to screen out potential functions with base plane dislocation sliding capability; S34: For potential functions with basal dislocation sliding capability, use the specified third configuration to perform cylindrical dislocation shear test and screen out potential functions with cylindrical dislocation sliding capability. S35: For a potential function with cylindrical dislocation sliding capability, a two-phase configuration compression test is performed using the specified fourth configuration to obtain a potential function with phase-to-phase interface stability at low strain. The first specified configuration is a perfect lattice configuration of 15 nm × 15 nm × 1 nm; the second specified configuration is a basal plane dislocation configuration of 44 nm × 1 nm × 19 nm; the third specified configuration is a cylindrical dislocation configuration of 44 nm × 20 nm × 1 nm; and the fourth specified configuration is a two-phase configuration of 10.6 nm × 22.7 nm × 11.2 nm.
2. A method of atomistic simulation of phase transformation and dislocation activity in a Ti80 alloy phase stable according to claim 1, characterized in that, Step S2 is as follows: S21: Set the initial parameter solution and calculate the fitness of each individual in the initial parameter solution; S22: Calculate the new parameter solution using the gradient descent method, and calculate the fitness of each individual in the new parameter solution; S23: Compare the fitness of the initial parameter solution with the fitness of the new parameter solution, retain the parameter solution with high fitness, and add white noise to the parameter solution with high fitness; S24: Repeat S22-S23 until the maximum number of iterations is reached, and obtain the potential function to be measured based on the parameter solution retained at this time.
3. A method of atomistic simulation of phase transformation and dislocation activity in a Ti80 alloy phase stable according to claim 1, characterized in that, Step S4 is as follows: S41: Constructs the crystal lattice configuration of the alloy; S42: Set test parameters; S43: Using a potential function that has stability between phase and phase interfaces under low strain, the phase transformation and dislocation activity of the alloy are tested under test parameters in the crystal lattice configuration, and the test results are obtained.
4. A method of atomistic simulation of phase transformation and dislocation activity in a Ti80 alloy phase stable according to claim 3, characterized in that, The lattice configuration is a perfect lattice configuration, the corresponding orientations of which are x-[1 1 0], y-[ 100] and z-[0001], respectively.
5. A method of atomistic simulation of phase transformation and dislocation activity in a Ti80 alloy phase stable according to claim 3, characterized in that, The lattice configuration is a basal plane dislocation configuration or a cylindrical dislocation configuration, and the corresponding orientation of the basal plane dislocation configuration is x-[ ], y- and z-[ The corresponding orientations of the cylindrical dislocation configurations are x-[11] 0], y-[ 100] and z-[0001].
6. The atomic-level simulation method for phase transformation and dislocation activity in a phase-stable Ti80 alloy according to claim 3, characterized in that, The crystal lattice configuration is a two-phase configuration, and the corresponding orientation of the two-phase configuration is x- y- and z- .
7. The atomic-level simulation method for phase transformation and dislocation activity in a phase-stable Ti80 alloy according to claim 3, characterized in that, The crystal lattice configuration is a four-grain configuration, and the four-grain configuration corresponds to orientations x-[ ], y-[ ], and z-[ ].