A method for predicting steady-state creep rate of multi-element precious metal-based high-temperature alloy based on multi-scale integrated calculation
By using multi-scale integrated computation and the CALPHAD method, a creep model for noble metal-based superalloys was constructed, which solved the problems of long experimental cycles and high costs in the study of high-temperature creep performance of noble metal alloys, and achieved rapid and efficient prediction of creep rate.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- KUNMING UNIV OF SCI & TECH
- Filing Date
- 2026-02-28
- Publication Date
- 2026-05-29
AI Technical Summary
Existing technologies for studying the high-temperature creep properties of noble metal alloys suffer from problems such as long experimental cycles and high costs. Traditional methods are difficult to predict the steady-state creep rate of multi-element noble metal-based high-temperature alloys quickly and effectively.
A multi-scale integrated computational method is adopted to construct the crystal structures of noble metal-based superalloys and end-point compounds, obtain relevant physical properties through multi-scale integrated computation, and construct a creep model by combining the CALPHAD method to achieve the prediction of creep rate.
The creep rate of multi-component noble metal-based superalloys can be predicted quickly and efficiently without experimental data, significantly shortening the research and development cycle and reducing costs.
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Figure CN122117133A_ABST
Abstract
Description
Technical Field
[0001] This invention relates to the field of multi-component noble metal-based superalloy technology, and specifically to a method for predicting the steady-state creep rate of multi-component noble metal-based superalloys based on multi-scale integrated calculation. Background Technology
[0002] Due to the rapid development of current technology and the further improvement of the performance of core components in engineering applications, these components are subjected to various loads and extreme environments in practical applications. Plastic deformation gradually accumulates over time, leading to creep fracture and failure. Therefore, stringent requirements are placed on the performance of core components in various fields. Noble metals platinum (Pt) and iridium (Ir) possess extremely high melting points, excellent high-temperature oxidation resistance, and high-temperature mechanical stability, making them suitable for use in high-temperature and complex service environments. However, pure iridium exhibits significant intrinsic brittleness, and pure platinum has a high-temperature tensile strength of only 4 MPa at 1400℃. Alloying is a key strategy to address this issue.
[0003] Research on the high-temperature strength and creep properties of alloys using traditional experimental methods faces challenges such as long experimental cycles and high costs. High-temperature creep testing not only requires high-precision creep testing machines, but also necessitates that these machines maintain a stable loading state for extended periods due to the long testing cycle, significantly increasing testing costs. The high prices of precious metals platinum and iridium, coupled with the uncertainties of traditional trial-and-error methods, make research and development costs even more uncontrollable. Therefore, developing a rapid and efficient method for predicting the steady-state creep rate of multi-element precious metal-based high-temperature alloys can significantly shorten the alloy development cycle and reduce experimental costs. Summary of the Invention
[0004] To overcome the shortcomings of existing technologies, the present invention aims to provide a method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculations. This method requires no experimental data, only first-principles calculation data as input, and can predict the creep rate of multi-element noble metal-based superalloys based on a creep model. This can significantly shorten the alloy development cycle and reduce experimental costs.
[0005] The technical solution adopted in this invention is as follows: a method for predicting the steady-state creep rate of multi-element noble metal-based high-temperature alloys based on multi-scale integrated calculation, comprising the following steps:
[0006] S1: Construct the crystal structures of multi-component noble metal-based superalloys and end-point compounds respectively. Based on the crystal structure of multi-component noble metal-based superalloys, multi-scale integrated calculations are used to obtain the lattice constant, shear modulus, Poisson's ratio, stacking fault energy thermophysical properties of multi-component noble metal-based superalloys, as well as the diffusion activation energy and diffusion pre-factor of the multi-component noble metal-based superalloy matrix, and the diffusion activation energy and diffusion pre-factor of multi-component noble metal-based superalloy elements in the multi-component noble metal-based superalloy matrix.
[0007] Based on the crystal structure of the end-point compounds, the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the end-point compounds were obtained through multi-scale integrated calculations.
[0008] S2: Based on the CALPHAD method, for multi-component multiphase high-temperature alloys, the phase composition, phase fraction and single-phase element ratio dependent on temperature are analyzed by phase diagram thermodynamic model. Based on the single-phase element ratio and the thermophysical properties of end-cell compounds, the interaction parameters are fitted, and the composition-dependent elastic modulus, stacking fault energy and lattice constant thermophysical properties of multi-component noble metal-based high-temperature alloys are calculated.
[0009] S3: Substitute the thermophysical properties of the single-phase fixed composition of the multi-component noble metal-based superalloy in S1 and the composition-dependent thermophysical properties of the multi-component noble metal-based superalloy in S2 into the steady-state creep rate model to predict the steady-state creep rate of the multi-component noble metal-based superalloy with temperature and with composition, as shown in formula (1).
[0010] (1),
[0011] In formula (1), For steady-state creep rate, Taylor factor, For the Burgers vector, For dislocation line tension, For dislocation slip and climb, For temperature, Shear modulus As a work hardening factor, For load, For precipitation enhancement, It is the stacking fault energy factor. It is a constant.
[0012] Compared with the prior art, the beneficial effects of the present invention are as follows:
[0013] This invention requires only first-principles calculations as input to achieve efficient prediction of the creep rate of noble metal-based superalloys. Specifically, it calculates the thermophysical properties of a single-phase, fixed-component noble metal-based superalloy using first-principles calculations, and calculates the thermophysical properties of the noble metal-based superalloy under different composition (i.e., component) contents using phase diagram methods. These results are then used as input, and based on a creep rate model, the steady-state creep rate of the noble metal-based superalloy with temperature variation and the steady-state creep rate with composition variation can be predicted. This invention significantly reduces computation time and experimental costs, economically and efficiently promoting the development and practical application of noble metal-based superalloys. Attached Figure Description
[0014] Figure 1 This is a flowchart of the method for predicting the steady-state creep rate of multi-element noble metal-based high-temperature alloys based on multi-scale integrated calculation, as described in this invention.
[0015] Figure 2 This is the shear modulus of the Ir-based binary alloy as a function of temperature in the examples;
[0016] Figure 3 This refers to the stacking fault energy of the Ir-based binary alloy as a function of temperature in the embodiments.
[0017] Figure 4 This is the self-diffusion coefficient of pure Ir in the embodiment;
[0018] Figure 5 This is the impurity diffusion coefficient of the alloying element in Ir in the embodiment;
[0019] Figure 6 This is the steady-state creep rate of the Ir-based binary alloy as a function of temperature in the examples;
[0020] Figure 7 This represents the steady-state creep rate of the Ir-based binary alloy in the examples as the composition changes. Detailed Implementation
[0021] Typical embodiments embodying the features and advantages of the present invention will be specifically described in the following description. It should be understood that the present invention can have various variations in different embodiments without departing from the scope of the present invention, and the descriptions and illustrations herein are for illustrative purposes only and not intended to limit the present invention.
[0022] The present invention will now be described in detail with reference to the accompanying drawings and embodiments.
[0023] This embodiment discloses a method for predicting the steady-state creep rate of multi-element noble metal-based high-temperature alloys based on multi-scale integrated calculations, such as... Figure 1 As shown, it includes the following steps:
[0024] S1: Construct the crystal structures of multi-component noble metal-based superalloys and end-point compounds respectively. Based on the crystal structure of multi-component noble metal-based superalloys, multi-scale integrated calculations are used to obtain the lattice constant, shear modulus, Poisson's ratio, stacking fault energy thermophysical properties of multi-component noble metal-based superalloys, as well as the diffusion activation energy and diffusion pre-factor of the multi-component noble metal-based superalloy matrix, and the diffusion activation energy and diffusion pre-factor of multi-component noble metal-based superalloy elements in the multi-component noble metal-based superalloy matrix.
[0025] Based on the crystal structure of the end-point compounds, the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the end-point compounds were obtained through multi-scale integrated calculations.
[0026] Specifically, S1 also includes the following steps:
[0027] S11: Construct the initial crystal structure of terminal compounds and the initial crystal structure of multi-element noble metal-based high-temperature alloys from known databases or software packages;
[0028] In this embodiment, the terminology refers to the phase formed when all the atoms of the matrix of a multi-component noble metal-based superalloy are replaced by atoms of the multi-component noble metal-based superalloy.
[0029] S12: Electronic relaxation of the initial crystal structure of the multi-element noble metal-based superalloy is performed using VASP (Vienna Ab initio Simulation Package) to bring the atomic coordinates and cell parameters of the initial crystal structure of the multi-element noble metal-based superalloy to the lowest energy stable ground state structure, thereby obtaining the stable lattice constant of the crystal structure of the multi-element noble metal-based superalloy. Then, static self-consistent calculation of the stable lattice constant of the crystal structure of the multi-element noble metal-based superalloy is performed using VASP to obtain the static energy, volume and electronic structure information of the multi-element noble metal-based superalloy. This information is then used as input to the Debye software. The Debye software is used to obtain the cell volume of the multi-element noble metal-based superalloy at different temperatures, and the lattice constant of the multi-element noble metal-based superalloy at different temperatures is obtained from the cell volume of the multi-element noble metal-based superalloy.
[0030] S13: Select the volume and energy of the multi-element noble metal-based superalloy at different temperatures, and obtain the elastic constant matrix using the stress-strain method with density functional theory software. The elastic constants in the elastic constant matrix are calculated using the Voigt-Reuss-Hill (VHR) approximation algorithm to obtain the shear modulus and bulk modulus of the multi-element noble metal-based superalloy at different volumes. Then, the Poisson's ratio of the multi-element noble metal-based superalloy at different volumes is obtained through the shear modulus and bulk modulus, as shown in formulas (2), (3), (4), (5), (6), and (7).
[0031] (2),
[0032] (3),
[0033] (4),
[0034] (5),
[0035] (6),
[0036] (7),
[0037] In formulas (2), (3), (4), (5), (6), and (7), , These are the volume modulus and shear modulus from the Voigt model, respectively. , These are the volume modulus and shear modulus from the Reuss model, respectively. , , These are the elastic constants, The bulk modulus of multi-component noble metal-based superalloys at different volumes. Shear modulus of multi-component noble metal-based superalloys at different volumes;
[0038] Based on the shear-simulated method, a crystal structure model of multi-component noble metal-based superalloys is established according to the stable ground state structure of the superalloy, and the stacking fault energy of the superalloy is calculated through the crystal structure model.
[0039] Specifically, a supercell model is established by expanding the unit cell of the multi-component noble metal-based superalloy. A surface model is established with (111) as the slip plane and [11-2] as the slip direction. The lattice vector is changed and moved by one Burgers vector along the slip direction. The unit cell energy of the multi-component noble metal-based superalloy before and after slip is calculated by VASP. Then, the stacking fault energy of the multi-component noble metal-based superalloy is calculated by the unit cell energy before and after slip, as shown in formula (8).
[0040] (8),
[0041] In formula (8), The stacking fault energy of multi-element noble metal-based superalloys. This represents the energy of the unit cell after shear deformation. The energy of a non-deformable unit cell, The area of the layered fault surface;
[0042] In this embodiment, (111) is a Miller index. In a cubic crystal, the intercepts of the (111) crystal plane with the three crystal axes are equal (in normalized coordinates). [11-2] is usually used as the crystal direction index (also called the direction index). [11-2] means that the relative displacement ratio of the direction on the three crystal axes is 1: 1:-2.
[0043] The vacancy mechanism dominates the generation of vacancies in the stable ground state structure of multi-component noble metal-based superalloys. The energy changes generated before and after the vacancy movement in the stable ground state structure of the multi-component noble metal-based superalloy are obtained by VASP, thereby obtaining the diffusion pre-diffusion factor and diffusion activation energy of the multi-component noble metal-based superalloy matrix during the self-diffusion process, as shown in formulas (9) and (10).
[0044] (9),
[0045] (10)
[0046] In formulas (9) and (10), As a diffusion preconditioner, Boltzmann's constant, For temperature, It is Planck's constant. The correlation factor is 0.78146 for the FCC structure. is the lattice constant. For vacancy migration entropy, To form entropy;
[0047] For diffusion activation energy, For enthalpy of vacancy migration, In order to form enthalpy, The self-diffusion coefficient;
[0048] A five-frequency jump model was used to generate stable ground-state structural vacancies in multi-element noble metal-based superalloys. The energy changes generated before and after the movement of stable ground-state structural vacancies were obtained by VASP, thereby obtaining the diffusion pre-factor and diffusion activation energy of multi-element noble metal-based superalloy elements in the impurity diffusion process in the multi-element noble metal-based superalloy matrix.
[0049] Specifically, the impurity diffusion of multi-element noble metal-based high-temperature alloy elements in FCC structures is also dominated by the vacancy mechanism. The diffusion pre-factor and diffusion activation energy in the impurity diffusion process are calculated using a five-frequency hopping model, as shown in formulas (11) and (12).
[0050] (11),
[0051] (12),
[0052] In formulas (11) and (12), For diffusion activation energy, For enthalpy of vacancy migration, In order to form enthalpy, Vacancy concentration As a diffusion preconditioner, Boltzmann's constant, For temperature, It is Planck's constant. The correlation factor is 0.78146 for the FCC structure. is the lattice constant. For vacancy migration entropy, To form entropy;
[0053] In this embodiment, the five-frequency hopping model involves five different hopping modes, including w0, w1, w2, w3, and w4, as detailed below:
[0054] w0: Self-diffusion of matrix atoms;
[0055] w1: Matrix atom diffusion. After the matrix atom diffusion, the vacancy and the alloy atom are still nearest neighbors.
[0056] w2: Atom diffusion in alloys;
[0057] w3: Matrix atom diffusion. After the matrix atom diffusion, the vacancy separates from the alloy atom. The alloy atom and the vacancy may be located in the second nearest neighbor, third nearest neighbor or fourth nearest neighbor.
[0058] w4: Diffusion of matrix atoms, the reverse process of w3.
[0059] The solid solution crystal structure involved in the five-frequency diffusion model is shown below:
[0060] ps (perfect structure): Complete structure, with no vacancies, containing only 1 solute atom;
[0061] is(initialstructure): The initial state of diffusion, corresponding to the w1, w2 and w3 jumps, containing 1 vacancy and 1 solute atom, with the solute and vacancy in the first nearest neighbor;
[0062] ts (transition structure): a diffusion transition state, corresponding to the jump of w2, containing 1 vacancy and 1 solute atom, with the diffusion atom located at a saddle point;
[0063] ts2 (transitionstructure2): a diffusion transition state, corresponding to a w1 jump, containing one vacancy and one solute atom, with the diffusion atom located at a saddle point;
[0064] ts3 (transitionstructure3): a diffusion transition state, corresponding to the w3 jump, containing 1 vacancy and 1 solute atom, with the diffusion atom located at a saddle point;
[0065] 2NN (second nearest neighbor): The initial state of diffusion, corresponding to the initial configuration of w4, where the alloy atom and the vacancy are in the second nearest neighbor, containing 1 vacancy and 1 solute atom;
[0066] 3NN (third nearest neighbor): The initial state of diffusion, corresponding to the initial configuration of w4, where the alloy atom and the vacancy are in the third nearest neighbor, containing 1 vacancy and 1 solute atom;
[0067] 4NN (fourth nearest neighbor): The initial state of diffusion, corresponding to the initial configuration of w4, where the alloy atom and the vacancy are in the fourth nearest neighbor, containing 1 vacancy and 1 solute atom.
[0068] In this embodiment, static calculation is a basic calculation mode in first-principles calculations (such as VASP, Quantum ESPRESSO, etc.). Its core objective is to calculate the ground state energy, electronic structure, and other properties of a system under the condition of fixed atomic positions and unit cell parameters.
[0069] First-principles calculations are based on quantum mechanics and are methods that directly predict the microscopic structure and macroscopic properties of matter by solving the Schrödinger equation. VASP (Vienna Ab-initio Simulation Package) is one of the core tools for performing this type of calculation.
[0070] In this embodiment, the method for obtaining the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the end-point compound is the same as that for obtaining the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the multi-component noble metal-based superalloy. Refer to the steps described above for obtaining the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the multi-component noble metal-based superalloy.
[0071] S2: Based on the CALPHAD (CALculation of PHAse Diagrams) method, for multiphase noble metal-based superalloys, the temperature-dependent phase composition, phase fraction, and single-phase element ratio are analyzed through the phase diagram thermodynamic model. Based on the single-phase element ratio and the thermophysical properties of the end-cell compounds, the interaction parameters are fitted, and the composition-dependent elastic modulus, stacking fault energy, and lattice constant thermophysical properties of the multiphase noble metal-based superalloy are calculated, as shown in formulas (13), (14), and (15).
[0072] (13),
[0073] (14),
[0074] (15)
[0075] In formulas (13), (14), (15), , These are the linearly mixed portion and the excess portion of the terminal compounds, respectively. , , They are terminal compounds Related properties and elements mole fraction and elements in disordered solid solutions mole fraction in disordered solid solutions , These are binary interaction parameters and ternary interaction parameters, respectively. Concentration contribution to binary interactions. Concentration contribution to ternary interactions. Let be the concentration function of the ternary interaction term. The properties related to the composition of multi-component noble metal-based high-temperature alloys can be elastic modulus, stacking fault energy, or lattice constant.
[0076] In this embodiment, It is a substitute, referring to the elastic modulus, stacking fault energy, or lattice constant. When it represents the elastic modulus, the other corresponding variables also correspond to the corresponding elastic modulus.
[0077] In this embodiment, formula (15) is a Redlich-Kister polynomial. Step S2 calculates the corresponding thermophysical properties of multi-component noble metal superalloys with different component contents, such as the thermophysical properties of multi-component noble metal superalloys with component A content of 50% and the thermophysical properties of multi-component noble metal superalloys with component A content of 65%.
[0078] The diffusion precondition and diffusion activation energy of multi-element noble metal-based superalloys are mainly obtained by weighted calculation of the diffusion activation energy and precondition during the impurity diffusion process of alloying elements in the matrix, as shown in formulas (20) and (21):
[0079] (20)
[0080] (twenty one),
[0081] In formulas (20) and (21), As a diffusion preconditioner, This is the diffusion precursor factor for alloying elements during the impurity diffusion process. For diffusion activation energy, This represents the diffusion activation energy of alloying elements during impurity diffusion. It is the mole fraction of a multi-component precious metal high-temperature alloy.
[0082] S3: Substitute the thermophysical properties of the single-phase fixed composition of the multi-component noble metal-based superalloy in S1 and the composition-dependent thermophysical properties of the multi-component noble metal-based superalloy in S2 into the steady-state creep rate model to predict the steady-state creep rate of the multi-component noble metal-based superalloy with temperature and with composition, as shown in formula (1).
[0083] (1),
[0084] In formula (1), For steady-state creep rate, Taylor factor, For the Burgers vector, For dislocation line tension, For dislocation slip and climb, For temperature, Shear modulus As a work hardening factor, For load, For precipitation enhancement, It is the stacking fault energy factor. It is a constant.
[0085] In S3, the stacking fault energy factor, dislocation line tension, work hardening factor, dislocation slip, and climb are obtained from the corresponding Poisson's ratio, stacking fault energy, shear modulus, Burroughs vector, diffusion pre-factor, and diffusion activation energy in S1 and S2, as shown in formulas (16), (17), (18), and (19).
[0086] (16)
[0087] (17)
[0088] (18)
[0089] (19)
[0090] In formulas (16), (17), (18), (19), It is the stacking fault energy factor. Poisson's ratio, For stacking fault energy, Shear modulus It is the Bergman vector;
[0091] For dislocation line tension, As a work hardening factor, For dislocation slip and climb, As a diffusion preconditioner, Boltzmann's constant, For load, For precipitation enhancement, For temperature, For diffusion activation energy, It is a universal gas constant. It is a solid solution strengthening factor.
[0092] In this embodiment, an iridium-based binary superalloy is used as an example for detailed explanation.
[0093] Iridium-based binary superalloys are constructed by replacing one solute atom in 32-atom pure iridium (Ir). 31 X solid solution model.
[0094] Building Ir based on VASP 31 The crystal structure of X was determined by electronic relaxation of the initial crystal structure to achieve the lowest energy stable ground state structure for its atomic coordinates and unit cell parameters. Precise static self-consistent calculations were then performed on the optimized stable structure. Based on the optimized structure, thermodynamic properties were calculated using the Debye model to obtain Ir at different temperatures. 31 X cell volume, and through Ir 31 X-cell volume is used to obtain the lattice constant of multi-component noble metal-based high-temperature alloys at different temperatures.
[0095] Ir was calculated based on the stress-strain method. 31 The three independent elastic constants C of X 11 C 12 and C 44The shear modulus and Poisson's ratio were obtained using the Voigt-Reuss-Hill method.
[0096] Based on the pseudo-shearing method, establish Ir 31 The X-type stacking fault energy model obtains the stacking fault energy by shifting the lattice vector in the slip direction by a Burroughs vector.
[0097] The calculated shear modulus, Poisson's ratio, and stacking fault energy data are shown in Table 1. As an example, only Ir is listed in Table 1. 31 Data for Au at four different temperatures.
[0098] Table 1 Ir 31 Calculated values of shear modulus, Poisson's ratio and stacking fault energy of Au at different temperatures.
[0099]
[0100] Calculate the self-diffusion coefficient and impurity diffusion coefficient of pure Ir.
[0101] The self-diffusion coefficient calculation results are as follows: Figure 4 As shown, the calculated results of the impurity diffusion coefficient are as follows: Figure 5 As shown, the calculation results for the entire temperature range are clearly displayed.
[0102] The thermophysical properties of the end-cell compound refer to the thermophysical properties of pure X (FCC structure). The lattice constant, shear modulus, Poisson's ratio, and stacking fault energy of the end-cell compound are calculated. Table 2 lists the thermophysical properties of pure Au as an example.
[0103] Table 2 Calculated values of shear modulus, Poisson's ratio and stacking fault energy of pure Au at different temperatures.
[0104]
[0105] Ir 31 X constructs a single-phase composition-dependent thermophysical property model by fitting interaction parameters using Redlick-Kister polynomials. This embodiment involves iridium-based superalloys, where the alloy composition is mainly concentrated at the iridium-rich end. Therefore, only the binary interaction parameters between the alloying elements and iridium are considered, and the subsequent physical properties of the multi-component system can also be extrapolated based on these binary interaction parameters. Furthermore, in most cases, the mole fraction of the alloying elements is below 10%, so only the zeroth-order term is considered in the binary interaction parameters, ignoring higher-order interaction parameters.
[0106] Based on the Calphad model, calculate the thermophysical properties (shear modulus, Poisson's ratio, and stacking fault energy) of different components of the multi-component alloy.
[0107] Based on the steady-state creep rate model, and the thermophysical properties of a single phase with fixed composition and the composition-dependent thermophysical properties of a multi-component noble metal-based superalloy, the steady-state creep rate of the multi-component noble metal-based superalloy with temperature variation and the steady-state creep rate with composition variation are predicted respectively.
[0108] Ir 31 The predicted creep rate of X as a function of temperature is as follows: Figure 6 As shown, the predicted creep rate varies with composition. Figure 7 As shown.
[0109] In this embodiment, Figure 2 , 3 In 5, 6, and 7, Ir 31 In alloy X, X represents elements from the fourth, fifth, and sixth period transition groups, as well as Al and Si. In figure (a), X represents elements from the fourth period transition group; in figure (b), X represents elements from the fifth period transition group; and in figure (c), X represents elements from the sixth period transition group, as well as Al and Si.
[0110] The above embodiments are merely preferred embodiments of the present invention and should not be construed as limiting the scope of protection of the present invention. Any non-substantial changes and substitutions made by those skilled in the art based on the present invention shall fall within the scope of protection claimed by the present invention.
Claims
1. A method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated computation, characterized in that, Includes the following steps: S1: Construct the crystal structures of multi-component noble metal-based superalloys and end-point compounds respectively. Based on the crystal structure of multi-component noble metal-based superalloys, multi-scale integrated calculations are used to obtain the lattice constant, shear modulus, Poisson's ratio, stacking fault energy thermophysical properties of multi-component noble metal-based superalloys, as well as the diffusion activation energy and diffusion pre-factor of the multi-component noble metal-based superalloy matrix, and the diffusion activation energy and diffusion pre-factor of multi-component noble metal-based superalloy elements in the multi-component noble metal-based superalloy matrix. Based on the crystal structure of the end-point compounds, the lattice constant, shear modulus, Poisson's ratio, and stacking fault energy thermophysical properties of the end-point compounds were obtained through multi-scale integrated calculations. S2: Based on the CALPHAD method, for multi-component multiphase high-temperature alloys, the phase composition, phase fraction and single-phase element ratio dependent on temperature are analyzed by phase diagram thermodynamic model. Based on the single-phase element ratio and the thermophysical properties of end-cell compounds, the interaction parameters are fitted, and the composition-dependent elastic modulus, stacking fault energy and lattice constant thermophysical properties of multi-component noble metal-based high-temperature alloys are calculated. S3: Substitute the thermophysical properties of the single-phase fixed composition of the multi-component noble metal-based superalloy in S1 and the composition-dependent thermophysical properties of the multi-component noble metal-based superalloy in S2 into the steady-state creep rate model to predict the steady-state creep rate of the multi-component noble metal-based superalloy with temperature and with composition, as shown in formula (1): （1）， In formula (1), For steady-state creep rate, Taylor factor, For the Burgers vector, For dislocation line tension, For dislocation slip and climb, For temperature, Shear modulus As a work hardening factor, For load, For precipitation enhancement, It is the stacking fault energy factor. It is a constant.
2. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 1, characterized in that: In S1, the initial crystal structure of the multi-element noble metal-based superalloy is electronically relaxed using VASP, so that the atomic coordinates and cell parameters of the initial crystal structure of the multi-element noble metal-based superalloy reach the stable ground state structure with the lowest energy. The stable lattice constant of the crystal structure of the multi-element noble metal-based superalloy is obtained. Then, the stable lattice constant of the crystal structure of the multi-element noble metal-based superalloy is statically self-consistently calculated using VASP to obtain the static energy, volume and electronic structure information of the multi-element noble metal-based superalloy. This information is used as input to the Debye software. The Debye software is used to obtain the cell volume of the multi-element noble metal-based superalloy at different temperatures, and the lattice constant of the multi-element noble metal-based superalloy at different temperatures is obtained from the cell volume of the multi-element noble metal-based superalloy.
3. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 2, characterized in that: In S1, the volume and energy of the multi-element noble metal-based superalloy at different temperatures are selected, and the elastic constant matrix is obtained by stress-strain method using density functional theory software. The elastic constants in the elastic constant matrix are calculated by Voigt-Reuss-Hill approximation algorithm to obtain the shear modulus and bulk modulus of the multi-element noble metal-based superalloy at different volumes. Then, the Poisson's ratio of the multi-element noble metal-based superalloy at different volumes is obtained by shear modulus and bulk modulus, as shown in formulas (2), (3), (4), (5), (6), and (7). （2）， （3）， （4）， （5）， （6）， （7）， In formulas (2), (3), (4), (5), (6), and (7), , These are the volume modulus and shear modulus from the Voigt model, respectively. , These are the volume modulus and shear modulus from the Reuss model, respectively. , , These are the elastic constants, The bulk modulus of multi-component noble metal-based superalloys at different volumes. The shear modulus of a multi-component noble metal-based high-temperature alloy at different volumes.
4. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 2, characterized in that: In S1, based on the shear-simulated method, a crystal structure model of the multi-component noble metal-based superalloy is established according to the stable ground state structure of the superalloy, and the stacking fault energy of the superalloy is calculated through the crystal structure model.
5. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 2, characterized in that: In S1, the vacancy mechanism dominates the generation of vacancies in the stable ground state structure of the multi-component noble metal-based superalloy. The energy changes generated before and after the vacancy movement in the stable ground state structure of the multi-component noble metal-based superalloy are obtained through VASP, thereby obtaining the diffusion pre-diffusion factor and diffusion activation energy of the multi-component noble metal-based superalloy matrix in the self-diffusion process.
6. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 2, characterized in that: In S1, a five-frequency jump model is used to generate stable ground-state structural vacancies in multi-element noble metal-based superalloys. The energy changes generated before and after the movement of stable ground-state structural vacancies in multi-element noble metal-based superalloys are obtained through VASP, thereby obtaining the diffusion pre-factor and diffusion activation energy of multi-element noble metal-based superalloy elements in the impurity diffusion process in the multi-element noble metal-based superalloy matrix.
7. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 1, characterized in that: In S2, according to the CALPHAD method, for multi-component multiphase high-temperature alloys, the temperature-dependent phase composition, phase fraction, and single-phase element ratio are analyzed through the phase diagram thermodynamic model. Based on the single-phase element ratio and the thermophysical properties of the end-cell compounds, the interaction parameters are fitted, and the composition-dependent elastic modulus, stacking fault energy, and lattice constant thermophysical properties of the multi-component noble metal-based high-temperature alloy are calculated, as shown in formulas (13), (14), and (15). （13）, （14）, （15）， In formulas (13), (14), (15), , These are the linearly mixed portion and the excess portion of the terminal compounds, respectively. , , They are terminal compounds Related properties and elements mole fraction and elements in disordered solid solutions mole fraction in disordered solid solutions , These are binary interaction parameters and ternary interaction parameters, respectively. Concentration contribution to binary interactions. Concentration contribution to ternary interactions. Let be the concentration function of the ternary interaction term. The properties related to the composition of multi-component noble metal-based high-temperature alloys can be elastic modulus, stacking fault energy, or lattice constant.
8. The method for predicting the steady-state creep rate of multi-element noble metal-based superalloys based on multi-scale integrated calculation according to claim 1, characterized in that: In S3, the stacking fault energy factor, dislocation line tension, work hardening factor, dislocation slip, and climb are obtained from the corresponding Poisson's ratio, stacking fault energy, shear modulus, Burroughs vector, diffusion preconditioner, and diffusion activation energy in S1 and S2, as shown in formulas (18), (19), (20), and (21). （18）， （19）， （20）， （21）， In formulas (18), (19), (20), (21), It is the stacking fault energy factor. Poisson's ratio, For stacking fault energy, Shear modulus It is the Bergman vector; For dislocation line tension, As a work hardening factor, For dislocation slip and climb, As a diffusion preconditioner, Boltzmann's constant, For load, For precipitation enhancement, For temperature, For diffusion activation energy, It is a universal gas constant. It is a solid solution strengthening factor.