Refractory high-entropy alloy oxidation resistance prediction method and verification system

Abstract

The invention discloses a method for predicting the oxidation resistance of a refractory high-entropy alloy, and belongs to the technical field of high-entropy alloys. The prediction method comprises the following steps: constructing a special quasi-random structure atom model of the refractory high-entropy alloy; the chemical formula of the refractory high-entropy alloy is (TaWNb) 100-xRex, and the value range of x is 0-20; constructing a supercell surface model based on the special quasi-random structure atom model; and carrying out calculation analysis on oxygen adsorption energy, oxygen diffusion energy barrier, state density and charge density on the supercell surface model based on calculation of a first principle. The prediction method provided by the invention has high reliability, breaks through the research bottleneck of a traditional trial and error method, and significantly reduces the research and development cost and period.

Description

Technical Field

[0001] This invention relates to the field of high-entropy alloy technology, and in particular to a method and verification system for predicting the oxidation resistance of refractory high-entropy alloys. Background Technology

[0002] The information disclosed in the background section of this invention is intended only to enhance the understanding of the overall background of the invention and is not necessarily to be construed as an admission or in any way implying that such information constitutes prior art known to those skilled in the art.

[0003] Refractory high-entropy alloys, especially those based on elements such as tantalum (Ta), tungsten (W), and niobium (Nb), have become promising next-generation high-temperature structural materials in aerospace, energy equipment, and other fields due to their excellent strength, creep resistance, and structural stability under extreme high-temperature environments. However, these alloys generally exhibit insufficient oxidation resistance in high-temperature aerobic environments, severely restricting their practical engineering applications. During high-temperature oxidation, a protective dense oxide layer should form on the alloy surface, but certain components (such as tungsten and molybdenum) easily generate volatile oxides, leading to a porous, loose, or even peeling oxide layer, thus losing its barrier function.

[0004] Currently, the optimization of the oxidation resistance of refractory high-entropy alloys mainly relies on experimental trial-and-error methods involving compositional control. Researchers introduce different alloying elements in hopes of improving the composition and structure of oxides, thereby enhancing their protective properties. However, this method has significant limitations: firstly, the experimental process is lengthy, costly, and heavily dependent on the researchers' experience; secondly, it is difficult to reveal the specific roles of different elements in the oxidation process at the microscopic level, especially the synergistic or antagonistic effects between elements in multi-component systems; and thirdly, the traditional "composition-process-performance" research paradigm often only obtains a qualitative correlation between macroscopic properties and composition, and cannot establish a quantitative composition-structure-performance prediction model.

[0005] In terms of theoretical simulation, first-principles calculations, especially density functional theory (DFT), have been proven effective in analyzing energy changes in key processes such as oxygen adsorption and diffusion on material surfaces. However, existing research largely focuses on single-element or simple binary systems. For multi-component high-entropy alloys such as Ta-W-Nb-Re, there is a lack of systematic and reliable theoretical models to describe and predict the complex chemical disorder, lattice distortion, and their impact on oxidation behavior unique to them. This lag in theoretical research makes it difficult to proactively predict high-temperature oxidation resistance during the alloy design phase and also fails to provide precise theoretical guidance for experimental exploration.

[0006] Therefore, there is an urgent need in this field to develop a theoretical method and model that can accurately predict the high-temperature oxidation resistance of multi-component refractory high-entropy alloys from the atomic scale, so as to overcome the blindness of the traditional trial and error method and provide a scientific basis for the directional design of high-performance alloys. Summary of the Invention

[0007] In view of this, the present invention provides a method and verification system for predicting the oxidation resistance of refractory high-entropy alloys. The prediction method provided by the present invention has good consistency with the actual experimental results, and has good prediction performance, which can overcome the blindness of traditional trial and error methods.

[0008] In a first aspect, the present invention provides a method for predicting the oxidation resistance of refractory high-entropy alloys, comprising the following steps: S1. Construct a special quasi-random atomic model for the refractory high-entropy alloy; the chemical formula of the refractory high-entropy alloy is (TaWNb). 100-x Re x The value of x ranges from 0 to 20; S2. Based on the aforementioned special quasi-random structure atomic model, construct a supercell surface model; S3. Based on first-principles calculations, the oxygen adsorption energy, oxygen diffusion barrier, density of states, and charge density of the supercell surface model are calculated and analyzed to predict the oxidation resistance trend of the refractory high-entropy alloy in an ultra-high temperature environment of 1500~1700℃.

[0009] Secondly, the present invention provides a verification system for the oxidation resistance of refractory high-entropy alloys, which is used to implement the above-mentioned method for predicting the oxidation resistance of refractory high-entropy alloys and to conduct experimental verification. include: The model building and computation module is used to perform the construction of atomic models with special quasi-random structures, the construction of supercell surface models, and first-principles calculations. The experimental verification module is used to prepare the refractory high-entropy alloy sample by electric arc melting and to perform ultra-high temperature static oxidation experiments and thermogravimetric-differential scanning calorimetry analysis. The data comparison module is used to compare the experimental results obtained by the experimental verification module with the prediction results obtained by the model construction and calculation module.

[0010] Thirdly, the present invention provides an electronic device, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to implement the above-mentioned method for predicting the oxidation resistance of refractory high-entropy alloys.

[0011] Compared with the prior art, the present invention has achieved the following beneficial effects: (1) This invention combines the construction of a special quasi-random structure (SQS) atomic model with first-principles calculations to achieve for the first time accurate and quantitative prediction of the high-temperature oxidation resistance of Re-doped TaWNb-based refractory high-entropy alloys at the atomic / electronic scale. This method can evaluate the oxygen adsorption capacity and oxygen diffusion resistance of the alloy before the experiment based solely on composition design, breaking through the research bottleneck of the traditional trial-and-error method and significantly reducing the research and development cost and cycle.

[0012] (2) The multi-scale prediction model established in this invention, through the systematic correlation of SQS model construction, supercell surface optimization, oxygen adsorption / diffusion simulation and electronic structure analysis, can not only accurately predict the changing trend of macroscopic anti-oxidation performance, but also deeply reveal the microscopic mechanism of Re doping affecting the formation and stability of oxide layer - that is, it is found that Re will inhibit the continuity of dense oxide layer while increasing the oxygen diffusion barrier. This mechanism discovery provides a new perspective for understanding the oxidation behavior of high-entropy alloys.

[0013] (3) Through the prediction method provided, this invention finally proposed a composition optimization criterion of Re content ≤ 2 at.% and this conclusion has been verified by ultra-high temperature oxidation experiment and thermal analysis, which shows that the prediction method provided by this invention has high reliability. It provides a clear theoretical basis and design guide for the composition design of high-performance TaWNbRe system refractory high-entropy alloys and effectively guides the development of a new generation of oxidation-resistant high-entropy alloys. Attached Figure Description

[0014] The accompanying drawings, which form part of this specification, are used to provide a further understanding of the invention. The illustrative embodiments and descriptions of the invention are used to explain the invention and do not constitute an undue limitation thereof. Obviously, those skilled in the art can obtain other drawings based on these drawings without any inventive effort.

[0015] Figure 1 This is a flowchart illustrating the prediction method in Embodiment 1 of the present invention; Figure 2 This is a schematic diagram of the SQS atomic model in Embodiment 1 of the present invention; Figure 3 These are the oxygen adsorption energy (a) and failure diagram (b) of the high-entropy alloy in Example 1 of the present invention. Figure 4 This is an energy barrier diagram of oxygen diffusion into the TaWNb alloy in Embodiment 1 of the present invention; Figure 5 This refers to the oxygen diffusion into (TaWNb) in Embodiment 1 of the present invention. 98 Energy barrier diagram of Re2 alloy; Figure 6 This refers to the oxygen diffusion into (TaWNb) in Embodiment 1 of the present invention.96 Energy barrier diagram of Re4 alloy; Figure 7 This refers to the oxygen diffusion into (TaWNb) in Embodiment 1 of the present invention. 94 Energy barrier diagram of Re6 alloy; Figure 8 These are the differential charge density diagram (a) and partial density of states (PDOS) diagram (b) of the TaWNb alloy in Example 1 of the present invention; Figure 9 It is (TaWNb) in Embodiment 1 of the present invention. 98 Differential charge density plot (a) and partial density of states (PDOS) plot (b) of Re2 alloy; Figure 10 It is (TaWNb) in Embodiment 1 of the present invention. 96 Differential charge density plot (a) and partial density of states (PDOS) plot (b) of Re4 alloy; Figure 11 It is (TaWNb) in Embodiment 1 of the present invention. 94 Differential charge density plot (a) and partial density of states (PDOS) plot (b) of Re6 alloy; Figure 12 It is (TaWNb) in Embodiment 2 of the present invention. 100-x Re x (x=0,2,4,6) TG-DSC analysis curves of four alloy samples, where a is TaWNb alloy; b is (TaWNb) alloy. 98 Re2 alloy, where c is (TaWNb) 96 Re4 alloy, d is (TaWNb) 94 Re6 alloy. Detailed Implementation

[0016] It should be noted that the following detailed descriptions are exemplary and intended to provide further illustration of the invention. Unless otherwise specified, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this invention pertains.

[0017] This invention provides a method for predicting the oxidation resistance of refractory high-entropy alloys, comprising the following steps: S1. Construct a special quasi-random atomic model for the refractory high-entropy alloy; the chemical formula of the refractory high-entropy alloy is (TaWNb). 100-x Re x The value of x ranges from 0 to 20; S2. Based on the aforementioned special quasi-random structure atomic model, construct a supercell surface model; S3. Based on first-principles calculations, the oxygen adsorption energy, oxygen diffusion barrier, density of states, and charge density of the supercell surface model are calculated and analyzed to predict the oxidation resistance trend of the refractory high-entropy alloy in an ultra-high temperature environment of 1500~1700℃.

[0018] The technical solution of this invention directly links the macroscopic composition of the alloy with its oxidation resistance trend under ultra-high temperature conditions. First, the construction of the special quasi-random structure (SQS) atomic model ensures that all subsequent calculations are carried out in an environment that can truly reflect the complex atomic arrangement of the actual alloy, overcoming the fundamental defect that traditional simplified or ordered models cannot accurately describe the electronic structure of high-entropy alloys.

[0019] Building upon this foundation, constructing a supercell surface model serves as a crucial bridge connecting bulk atomic structure and surface reaction behavior. This step extends the three-dimensional bulk disordered structure described by the SQS model to a two-dimensional interface system capable of simulating the interaction between the material and its environment (in this case, oxygen), providing the necessary geometric and boundary conditions for studying the initial stages of oxidation.

[0020] In this invention, oxygen adsorption energy reveals the initial tendency of oxygen to be trapped on the alloy surface, determining the thermodynamic driving force of the oxidation reaction; the oxygen diffusion barrier quantifies the kinetic obstacle to oxygen migration into the alloy interior, controlling the growth rate of the oxide layer. The calculation of the density of states and charge density provides a mechanistic explanation at the electronic structure level, revealing the degree of orbital hybridization between alloy elements and oxygen, the strength and properties of chemical bonds, and the specific details of charge redistribution.

[0021] Existing technologies are typically limited to using idealized crystal models to study single adsorption or diffusion processes, or to conducting isolated electronic structure analyses. They lack a systematic method that can uniformly address the chemical disorder characteristics of high-entropy alloys while simultaneously relating multiple key physical parameters of the oxidation process. This invention integrates the SQS atomic model, the supercell surface model, and collaborative computational analysis encompassing energy and electronic structure into a unified prediction pipeline. For the first time, it achieves quantitative and mechanistic prediction of the oxidation resistance trends of refractory high-entropy alloys at the atomic scale in ultra-high temperature environments of 1500–1700℃. This provides crucial theoretical basis and optimization guidance for the composition design and performance optimization of high-entropy alloys in extreme environments.

[0022] This invention does not impose any special restrictions on the molar ratio of Ta, W, and Nb in the refractory high-entropy alloy, but preferably an equimolar ratio. In one or more embodiments of this invention, the value of x is 0 to 6, more preferably 0, 2, 4, and 6, to systematically study the monotonic or nonlinear influence of Re content on the oxidation resistance of the alloy.

[0023] In an optional embodiment of the present invention, in step S1, the refractory high-entropy alloy is a body-centered cubic single-phase solid solution structure; the special quasi-random structure atomic model is generated in Materials Studio software.

[0024] In an optional embodiment of the present invention, step S2, the construction of the supercell surface model includes: expanding the initial BCC cell into a 4×4×2 supercell, which can effectively simulate surface effects and reduce errors caused by periodic boundary conditions; selecting the (110) crystal plane for surface slicing; setting a vacuum layer in the direction perpendicular to the surface, wherein the thickness of the top vacuum layer is 13~17 Å, more preferably 15 Å, to eliminate the mirror interaction of the periodic surface model in the Z direction and ensure the accuracy of the surface electronic structure calculation; the bottom layer is 1~2 Å, more preferably 1 Å; and performing structural optimization on the constructed surface model to obtain a stable surface geometry.

[0025] In an optional embodiment of the present invention, in step S3, the oxygen adsorption energy E ad The calculation uses the following formula: E ad =E s + E o - E t E t E represents the total energy of the system after oxygen atom adsorption. o The energy of a free oxygen atom, E s The energy of the clean surface model. In this invention, the energy (E) of the clean surface model. s ) refers to the free energy of the surface model of the refractory high-entropy alloy after cross-section optimization and without oxygen atoms.

[0026] In an optional embodiment of the present invention, in step S3, the oxygen diffusion barrier is determined by calculating the transition state of the oxygen atom diffusion path from the surface inward.

[0027] In an optional embodiment of the present invention, the first-principles calculation in step S3 is performed using the VASP software package, and the calculation parameters include: using the Perdew-Burke-Ernzerhof functional under the generalized gradient approximation (GGA); a plane wave cutoff energy of 500 eV; and an energy convergence criterion of 1 × 10⁻⁶ eV. -5 The eV / Å;k-point grid was generated using the Monkhorst-Pack method with a spacing of 0.03π / Å.

[0028] The present invention also provides a verification system for the oxidation resistance of refractory high-entropy alloys, which is used to implement the above-mentioned method for predicting the oxidation resistance of refractory high-entropy alloys and to conduct experimental verification. include: The model building and computation module is used to perform the construction of atomic models with special quasi-random structures, the construction of supercell surface models, and first-principles calculations. The experimental verification module is used to prepare the refractory high-entropy alloy sample by electric arc melting and to perform ultra-high temperature static oxidation experiments and thermogravimetric-differential scanning calorimetry (TG-DSC) analysis. The data comparison module is used to compare the experimental results obtained by the experimental verification module with the prediction results obtained by the model construction and calculation module.

[0029] In an optional embodiment of the present invention, the ultra-high temperature static oxidation experiment is carried out in an air atmosphere at a temperature of 1500~1700℃, more preferably 1550~1650℃, and even more preferably 1600℃; the time is 1~5 min, more preferably 1.5~2.5 min, and even more preferably 2 min.

[0030] In an optional embodiment of the present invention, the temperature range of the thermogravimetric-differential scanning calorimetry analysis is from room temperature to 1500°C, and the heating rate is 10~30°C / min, more preferably 15~25°C / min, and even more preferably 20°C / min.

[0031] The present invention also provides an electronic device, including a memory and a processor, wherein the memory stores a computer program, and the processor executes the computer program to implement the above-described method for predicting the oxidation resistance of refractory high-entropy alloys.

[0032] The technical solution of the present invention will be further described below with reference to specific embodiments.

[0033] Example 1 This embodiment provides a method for predicting the high-temperature oxidation resistance of Re-doped TaWNb-based high-entropy alloys. A flowchart is shown below. Figure 1 As shown.

[0034] 1. Construction of SQS Atomic Model Based on energy-dispersive spectroscopy (EDS) and X-ray diffraction (XRD) experiments, (TaWNb) was confirmed. 100-x Re x The alloy (x=0, 2, 4, 6) has a single body-centered cubic (BCC) solid solution structure. Four atomic models with different Re contents were constructed using the Special Quasi-Random Structure (SQS) method in Materials Studio software, such as... Figure 2 As shown. The specific parameters are: based on the BCC unit cell, atoms are replaced according to the equimolar ratio of Nb, Ta, and W atoms of 1:1:1 and the corresponding Re content to generate a completely random mixed atomic arrangement, ensuring that the model accurately reflects the chemical disorder and lattice distortion effect of the actual alloy.

[0035] 2. Supercell surface modeling The initial BCC unit cell of the SQS model was expanded into a 4×4×2 supercell. Based on the direction of the strongest diffraction peak shown in the XRD analysis, the (110) crystal plane was selected for surface slicing. To eliminate the influence of periodic boundary conditions, a vacuum layer was set perpendicular to the surface, with a thickness of 15 Å at the top and 1 Å at the bottom. The surface model was structurally optimized using the conjugate gradient method until the interatomic interaction force was less than 0.01 eV / Å, resulting in a stable surface geometry.

[0036] 3. First-principles calculations Density functional theory calculations were performed using the VASP software package. The calculation parameters were set as follows: the Perdew-Burke-Ernzerhof functional (GGA-PBE functional) under the generalized gradient approximation (GGA); the plane wave cutoff energy was 500 eV; and the energy convergence criterion was 1 × 10⁻⁶. -5 eV / Å; k-point grids were generated using the Monkhorst-Pack method with a spacing of 0.03 π / Å.

[0037] (1) Calculation of oxygen adsorption energy Using formula E ad = E s + E o - E t Calculate the oxygen adsorption energy. Where E is... s For cleaning surface model energy, E o For the free oxygen atom, E t This represents the total energy of the system after oxygen atom adsorption. The calculation results are as follows: Figure 3 As shown in Figure a, it can be seen that the oxygen adsorption energy gradually decreases with increasing Re content, reaching a minimum at x=6 and a maximum at x=0. These results indicate that (TaWNb) 100-x Re x The oxygen adsorption capacity of the alloy (x=0,2,4,6) gradually increases with increasing Re content. Generally, stronger oxygen adsorption implies a faster initial oxidation rate; however, this is not necessarily directly related to poor overall oxidation resistance. The oxidation resistance of a material is determined by the oxygen adsorption energy, the stability of the newly formed oxide film, and its inherent protective properties. Figure 3 As shown in b, the reduction in the oxidation resistance of the material surface (ultimately leading to failure) may be due to damage to the oxide layer.

[0038] (2) Calculation of oxygen diffusion barrier The energy change of oxygen atoms diffusing from the surface to the subsurface layer was calculated using a transition state search method. The results are as follows: Figure 4 , Figure 5 , Figure 6and Figure 7 As shown, with the increase of Re content, the surface diffusion barrier increases from 6.33 eV at x=0 to 8.21 eV at x=6; the total diffusion barrier across two atomic layers increases from 8.57 eV to 11.01 eV, indicating that Re doping significantly enhances the resistance to oxygen penetration.

[0039] (3) Electronic structure analysis Calculate the density of states (DOS) and charge density distribution. For example... Figure 8 , Figure 9 , Figure 10 and Figure 11 As shown, Ta, W, and Nb atoms undergo orbital hybridization with O to form covalent bonds. With increasing Re content, the charge transfer strength of the metal-oxygen bond weakens, the bond energy decreases, and adsorbed oxygen more easily induces ionization of metal atoms, weakening the interfacial bonding strength of the oxide layer.

[0040] 4. Performance Prediction and Mechanism Analysis Based on the above calculations, a comprehensive prediction is made: Although Re doping significantly increases the oxygen diffusion barrier (reaching 8.21 eV at x=6), inhibiting oxygen penetration into the bulk, it also significantly reduces the oxygen adsorption energy (as low as 0.26 eV at x=6), exacerbating initial surface oxidation and suppressing the formation of a dense, stable oxide layer by weakening the metal-oxygen bond strength. The calculation results show that when the Re content > 2 at.%, the adverse effect on oxide layer formation dominates, leading to a deterioration in the overall oxidation resistance of the alloy at ultra-high temperatures. Therefore, based on the prediction method provided in this embodiment, a composition optimization design criterion of Re content ≤ 2 at.% is proposed.

[0041] Example 2 This embodiment provides (TaWNb). 100-x Re x Preparation of (x=0,2,4,6) alloys and verification of their actual high-temperature oxidation resistance.

[0042] 1. Sample Preparation: High-purity metal powder (Nb: 99.95 wt.%, Ta: 99.99 wt.%, W: 99.9 wt.%, Re: 99.99 wt.%) was used. The basic composition consisted of Nb, Ta, and W in an equimolar ratio of 1:1:1, with additional Re added for modification. To optimize compositional uniformity, the raw materials were layered in the order of Nb, Re, W, and Ta in a water-cooled copper crucible. Arc melting was performed under a high-purity argon atmosphere (≥ 99.999%), with the current set between 350 and 400 A, and each melting cycle lasting 5 minutes. To eliminate compositional segregation, the alloy ingot was flipped and remelted five times. The final ingot was naturally cooled to room temperature in the furnace, yielding a block sample approximately 30 mm in diameter and 15 mm in height. The molten pool temperature was monitored in real time using an infrared pyrometer (accuracy ±10℃) to ensure stability within the range of 2500-2700℃. The final preparation yielded (TaWNb). 100-x Re x (x=0,2,4,6) Four alloy samples.

[0043] 2. Ultra-high temperature static oxidation experiment: The (TaWNb) prepared in step 1 100-x Re x Four alloy samples (x=0,2,4,6) were subjected to a static oxidation experiment at 1600℃ for 2 min. The results are summarized in Table 1.

[0044] Table 1. Mass parameters before and after oxidation at 1600℃ for 2 min.

[0045] As shown in Table 1, with the increase of Re content, the mass loss rate increased from 64.23% when x=0 to 86.3% when x=6, which is consistent with the predicted trend.

[0046] 3. Thermogravimetric-Differential Scanning Calorimetry (TG-DSC) Analysis Thermogravimetric changes (TGA) of four samples from room temperature to 1500 °C were analyzed using a Netzsch STA 449 F3 simultaneous thermal analyzer (Germany), with a heating rate of 20 °C / min. Prior to TGA analysis, the surface oxide layer was removed, and the samples were pulverized into powder using a crusher. Results are as follows: Figure 12 As shown in the figure. The results indicate that Re doping leads to a forward shift of the endothermic peak and a decrease in the activation energy of the oxidation reaction, verifying the reliability of the calculation and prediction in Example 1.

[0047] Example 3 This embodiment provides a system for verifying the oxidation resistance of refractory high-entropy alloys, which is used to implement the method for predicting the high-temperature oxidation resistance of Re-doped TaWNb-based high-entropy alloys described in Embodiment 1, and to conduct experimental verification. The oxidation resistance verification system for refractory high-entropy alloys provided in this embodiment includes: The model building and calculation module is used to perform the SQS atomic model building, supercell surface model building and first-principles calculations described in Example 1; The experimental verification module is used to prepare (TaWNb) by arc melting as described in Example 2. 100-x Re x (x=0,2,4,6) alloy samples were tested, and the ultra-high temperature static oxidation experiment and thermogravimetric-differential scanning calorimetry (TG-DSC) analysis described in Example 2 were performed. The data comparison module is used to compare the experimental results obtained by the experimental verification module with the prediction results obtained by the model construction and calculation module.

[0048] Example 4 This embodiment provides an electronic device, including a memory and a processor. The memory stores a computer program, and when the processor executes the computer program, it implements the method for predicting the high-temperature oxidation resistance of Re-doped TaWNb-based high-entropy alloys as described in Embodiment 1.

[0049] The above description is merely a preferred embodiment of the present invention and is not intended to limit the invention. Various modifications and variations can be made to the present invention by those skilled in the art. Any modifications, equivalent substitutions, improvements, etc., made within the spirit and principles of the present invention should be included within the scope of protection of the present invention.

Claims

1. A method for predicting the oxidation resistance of refractory high-entropy alloys, characterized in that, Includes the following steps: S1. Construct a special quasi-random atomic model for the refractory high-entropy alloy; the chemical formula of the refractory high-entropy alloy is (TaWNb). 100-x Re x The value of x ranges from 0 to 20; S2. Based on the aforementioned special quasi-random structure atomic model, construct a supercell surface model; S3. Based on first-principles calculations, calculate and analyze the oxygen adsorption energy, oxygen diffusion barrier, density of states, and charge density of the supercell surface model.

2. The method for predicting the oxidation resistance of refractory high-entropy alloys as described in claim 1, characterized in that, In step S1, the refractory high-entropy alloy has a body-centered cubic single-phase solid solution structure; the atomic model of the special quasi-random structure is generated in MaterialsStudio software.

3. The method for predicting the oxidation resistance of refractory high-entropy alloys as described in claim 1, characterized in that, In step S2, the construction of the supercell surface model includes: expanding the initial BCC cell into a 4×4×2 supercell; selecting the (110) crystal plane for surface slicing; setting a vacuum layer in the direction perpendicular to the surface, wherein the thickness of the top vacuum layer is 13~17 Å and the bottom layer is 1~2 Å; and optimizing the structure of the constructed surface model to obtain a stable surface geometry.

4. The method for predicting the oxidation resistance of refractory high-entropy alloys as described in claim 1, characterized in that, In step S3, the oxygen adsorption energy E ad The calculation uses the following formula: E ad = E s + E o - E t E t E represents the total energy of the system after oxygen atom adsorption. o The energy of a free oxygen atom, E s The energy required to clean the surface model.

5. The method for predicting the oxidation resistance of refractory high-entropy alloys as described in claim 1, characterized in that, In step S3, the oxygen diffusion barrier is determined by calculating the transition state of the oxygen atom diffusion path from the surface inward.

6. The method for predicting the oxidation resistance of refractory high-entropy alloys as described in claim 1, characterized in that, The first-principles calculations in step S3 are performed using the VASP software package. The calculation parameters include: a Perdew-Burke-Ernzerhof functional under the generalized gradient approximation; a plane wave cutoff energy of 500 eV; and an energy convergence criterion of 1 × 10⁻⁶ eV. -5 eV / Å; the k-point grid was generated using the Monkhorst-Pack method with a spacing of 0.03 π / Å.

7. A system for verifying the oxidation resistance of refractory high-entropy alloys, characterized in that, This method is used to implement the method for predicting the oxidation resistance of refractory high-entropy alloys as described in any one of claims 1 to 6, and is experimentally verified. The oxidation resistance verification system for the refractory high-entropy alloy includes: The model building and computation module is used to perform the construction of atomic models with special quasi-random structures, the construction of supercell surface models, and first-principles calculations. The experimental verification module is used to prepare the refractory high-entropy alloy sample by electric arc melting and to perform ultra-high temperature static oxidation experiments and thermogravimetric-differential scanning calorimetry analysis. The data comparison module is used to compare the experimental results obtained by the experimental verification module with the prediction results obtained by the model construction and calculation module.

8. The oxidation resistance verification system for refractory high-entropy alloys as described in claim 7, characterized in that, The ultra-high temperature static oxidation experiment was conducted in an air atmosphere at a temperature of 1500~1700℃ for 1~5 minutes.

9. The oxidation resistance verification system for refractory high-entropy alloys as described in claim 7, characterized in that, The temperature range of the thermogravimetric-differential scanning calorimetry analysis is from room temperature to 1500℃, and the heating rate is 10~30℃ / min.

10. An electronic device comprising a memory and a processor, wherein the memory stores a computer program, characterized in that, When the processor executes the computer program, it implements the method for predicting the oxidation resistance of refractory high-entropy alloys as described in any one of claims 1 to 6.

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