High-entropy alloy friction performance analysis method, system, equipment and medium

Abstract

The invention provides a high-entropy alloy friction performance analysis method, system, equipment and medium, and belongs to the field of high-entropy alloy friction performance analysis. A simulation system based on a FeCoCrNiAl0.5 high-entropy alloy matrix and a diamond cutter is established; relaxation and scratching are carried out based on the molecular dynamics model; a crystal defect structure is identified by adopting an atomic coordination number; and determining that the total strain rate is the superposition of elastic and plastic strain rates, determining that the flow stress is composed of dislocation resistance strengthening generated by single crystal FeCoCrNiAl0.5 dislocation interaction and high-entropy alloy lattice distortion strengthening, and processing, analyzing and displaying all obtained strengthening mechanism calculation results. According to the method, the physical model based on the microstructure is established, and the high strength and deformation resistance of the high-entropy alloy are further evaluated. The combined effect of lattice distortion strengthening and dislocation strengthening promotes the high strength of the high-entropy alloy, is superior to a single strengthening mechanism of pure metal, and accelerates the understanding of the mechanical property of high entropy and the atomic scale of a deformation mechanism.

Description

TECHNICAL FIELD

[0001] The application belongs to the technical field of high-entropy alloy friction performance analysis, and particularly relates to a high-entropy alloy friction performance analysis method, system, device and medium combining molecular dynamics and strength model. BACKGROUND

[0002] High-entropy alloys have been widely studied due to their excellent properties, such as high strength, high toughness and high wear resistance. They have important application prospects in the fields of aerospace, navigation and nuclear. In many cases, wear resistance is a key factor determining the service life of metals. Therefore, revealing the wear resistance of high-entropy alloys and fully tapping their wear resistance potential is a crucial problem for the development of high-entropy alloy applications.

[0003] In related technologies, FeCoCrNiMnAlx high-entropy alloy coating is prepared by laser cladding, wherein the addition of Al promotes phase transformation and grain refinement in the coating, which can improve the wear resistance of the substrate steel. However, in the existing manner, it is difficult to accurately characterize the complex microstructure of high-entropy alloys (such as lattice distortion and dislocation density). The existing method usually only focuses on elastic or plastic behavior, and lacks coupling of the two. It is impossible to quantify the specific contribution of dislocation strengthening and lattice distortion strengthening. SUMMARY

[0004] The application provides a high-entropy alloy friction performance analysis method. The method is based on atomic simulation and microstructure-dependent mechanical model, analyzes the microstructure of FeCoCrNiAl0.5 high-entropy alloy and the deformation mechanism caused by nano-scratching, reveals the strengthening mechanism of FeCoCrNiAl0.5 high-entropy alloy, and realizes the analysis of the strength, friction and wear, and subsurface damage of high-entropy alloy.

[0005] The method comprises the following steps: Step 1: Establish a simulation system based on FeCoCrNiAl0.5 high-entropy alloy substrate and diamond tool; Step 2: Relaxation and scratching based on molecular dynamics model; Wherein, the high-entropy alloy substrate is divided into a boundary region, a constant temperature region and a Newton region; The simulation adopts free boundary conditions on the x-axis and z-axis, and during the scratching process, the scratching tool moves along the x-axis at a constant speed; Step 3: Identify the crystal defect structure by atomic coordination number; Step 4: Determine that the total strain rate is the superposition of elastic and plastic strain rates, clarify that the flow stress is composed of dislocation resistance strengthening generated by dislocation interaction of single crystal FeCoCrNiAl0.5 and high-entropy alloy lattice distortion strengthening, and process and analyze the calculation results of each strengthening mechanism and display.

[0006] The application also provides a high-entropy alloy friction performance analysis system, which comprises: The simulation system establishment module is configured to establish a simulation system based on a FeCoCrNiAl0.5 high-entropy alloy substrate and a diamond tool. The relaxation and scratch processing module is configured to perform relaxation and scratching using a molecular dynamics model, divide the high-entropy alloy substrate into a boundary region, a constant-temperature region, and a Newton region, and simulate a free boundary condition on the x-axis and the z-axis, and during the scratching process, the scratching tool moves along the x-axis at a constant speed. The defect identification module is configured to identify crystal defect structures using atomic coordination numbers. The performance analysis module is configured to determine that the total strain rate is the superposition of elastic and plastic strain rates, determine that the flow stress is composed of dislocation resistance strengthening generated by dislocation interactions of single-crystal FeCoCrNiAl0.5 and high-entropy alloy lattice distortion strengthening, and process and analyze the calculation results of each strengthening mechanism and display them.

[0007] According to another embodiment of the application, an electronic device is provided, comprising a memory, a processor, and a computer program stored on the memory and executable on the processor, wherein the processor implements the steps of the high-entropy alloy friction performance analysis method when executing the program.

[0008] According to yet another embodiment of the application, a storage medium is also provided, which stores a computer program, wherein the computer program is executable on a processor to implement the steps of the high-entropy alloy friction performance analysis method.

[0009] As can be seen from the above technical solutions, the application has the following advantages: The method provided by the application sets various parameters of the FeCoCrNiAl0.5 high-entropy alloy substrate and the diamond tool, and constructs a highly realistic micro-simulation environment. The unique properties of the FeCoCrNiAl0.5 high-entropy alloy in terms of scratching performance can be revealed.

[0010] Relaxation and scratching are performed based on a molecular dynamics model, the system energy is minimized using a conjugate gradient algorithm before scratching to ensure the stability of the model, a constant speed of the tool is set during the scratching process, and appropriate embedded atom method potentials and Morse potentials are used to describe the interaction between atoms, which can accurately simulate the dynamic response of the high-entropy alloy under the action of the tool and provide data for analyzing the friction performance.

[0011] The atomic coordination number is used to identify the crystal defect structure, and the atomic coordination number is calculated to judge the crystal defect, which is intuitive and effective. Combined with the OVITO software to obtain the microstructure and dislocation characteristic evolution, the atomic characteristics are identified based on the CNA analysis and colored according to the CNA value, so that the changes of the crystal structure of the high-entropy alloy in the friction process can be known. The problems of limited detection means and incomplete analysis of defects in the prior art are solved.

[0012] The present application can determine the total strain rate and flow stress composition and analyze the strengthening mechanism. The total strain rate can be determined based on elastic deformation and plastic deformation, the elastic and plastic strain rates can be accurately calculated through theoretical formula, the flow stress can be composed of dislocation resistance strengthening and lattice distortion strengthening, and the contributions of each strengthening can be calculated. The calculation results are processed, analyzed and displayed, the changes of the mechanical properties of the high-entropy alloy in the friction process can be presented, and theoretical basis for optimizing material performance and improving processing technology can be provided. BRIEF DESCRIPTION OF DRAWINGS

[0013] In order to more clearly illustrate the technical solutions of the present application, the drawings needed to be used in the description will be briefly introduced as follows. Obviously, the drawings in the following description are only some embodiments of the present application, and other drawings can be obtained by those skilled in the art without creative labor on the basis of these drawings.

[0014] Figure 1 The flow chart for analyzing the friction performance of the high-entropy alloy is shown in the figure. Figure 2 The atomic simulation schematic diagram of the FeCoCrNiAl0.5 high-entropy alloy base nano-scratching process is shown in the figure. Figure 3 The surface morphology schematic diagram of different scratching distances is shown in the figure. Figure 4 The dislocation distribution schematic diagram of different scratching distances is shown in the figure. Figure 5 The tensile stress-strain curve diagram of the FeCoCrNiAl0.5 high-entropy alloy and pure Ni is shown in the figure. Figure 6 The dislocation density evolution schematic diagram is shown in the figure. Figure 7 The electronic device schematic diagram is shown in the figure. DETAILED DESCRIPTION

[0015] The application is based on the mechanical models such as molecular dynamics simulation, solid solution strengthening theory, grain boundary strengthening theory and dislocation strengthening theory, and proposes a high-entropy alloy friction performance analysis method combining molecular dynamics and strength model. The application analyzes the friction and wear mechanism of high-entropy alloy through molecular dynamics simulation, establishes a microstructure-dependent mechanical model to obtain the contribution of high-entropy alloy microstructure to friction resistance, qualitatively evaluates the friction mechanism of high-entropy alloy, and quantitatively obtains the friction performance of high-entropy alloy.

[0016] The process of the high-entropy alloy friction performance analysis method will be described in detail below. Specific details such as specific system structures, techniques, etc. are presented for the purpose of illustration and not limitation, so that the embodiments of the application can be thoroughly understood. However, it should be clear to those skilled in the art that the application can also be implemented in other embodiments without these specific details.

[0017] The phrase "one embodiment" or "some embodiments" appearing in the specification means that the specific feature, structure or characteristic described in the embodiment is included in one or more embodiments of the application. Therefore, the phrases "in one embodiment", "in some embodiments", "in other some embodiments", "in further some embodiments" appearing in different places in the specification do not necessarily refer to the same embodiment, but mean "one or more but not all embodiments", unless otherwise specifically emphasized.

[0018] The technical solutions in the embodiments of the application will be described clearly and completely below with reference to the drawings in the embodiments of the application. Obviously, the described embodiments are only some of the embodiments of the application, not all. Based on the embodiments in the application, all other embodiments obtained by those skilled in the art without creative work fall within the scope of protection of the application.

[0019] Please refer to Figure 1 The flowchart of the high-entropy alloy friction performance analysis method in a specific embodiment is shown in FIG. 1, and the method comprises the following steps. S101: Establish a simulation system based on FeCoCrNiAl0.5 high-entropy alloy substrate and diamond tool.

[0020] In some embodiments, the simulation system comprises FeCoCrNiAl0.5 high-entropy alloy substrate and diamond tool. The molar ratio of FeCoCrNiAl0.5 high-entropy alloy is 1 (Fe): 1 (Co): 1 (Cr): 1 (Ni): 0.5 (Al).

[0021] The embodiment considers the type of crystal structure and the mechanical properties of the material, and selects a pure nickel substrate for comparison to reveal the differences in scratch performance of FeCoCrNiAl0.5. The high-entropy alloy has a size of 685 Å x 180 Å x 36 Å, containing a total of 229986 atoms. The spherical diamond tool has a radius of 50 Å and contains 47262 atoms. The crystal orientation of the substrate is [1 0 0] along the X axis, [0 1 0] along the Y axis, and [0 0 1] along the Z axis.

[0022] The implementation of the embodiment is to set the atomic composition, size, number of atoms, and crystal orientation of the high-entropy alloy and the tool, and construct a micro-simulation environment that meets the actual research needs.

[0023] Optionally, the size, boundary conditions, and initial conditions of the simulation system are defined. The interatomic potential function is selected, and parameters such as time step, simulation temperature, and pressure are set to accurately describe the interaction between atoms in the high-entropy alloy matrix. In this way, molecular dynamics simulation can be used to track the motion trajectory of each atom by solving the Newtonian motion equation, thereby simulating the microstructure and properties of the material. By constructing the model parameters, the interaction between the high-entropy alloy matrix and the diamond tool can be simulated, and the friction characteristics of the high-entropy alloy in the actual machining process can be obtained, providing information for subsequent analysis of the friction performance of the high-entropy alloy when interacting with the tool.

[0024] S102: Relaxation and scratching based on the molecular dynamics model.

[0025] In the embodiment, the process of relaxing and scratching the molecular dynamics model is to divide the HEA substrate into three regions, namely the boundary region, the constant temperature region, and the Newton region.

[0026] It should be noted that the boundary region can use a free boundary condition, allowing atoms to move freely at the boundary. The constant temperature region is used to maintain the temperature of the system constant, and is realized by a heat bath algorithm. The Newton region applies the Newtonian motion equation to track the motion trajectory of the atoms.

[0027] Optionally, the thickness of the boundary region and the thermostat region is 5 nm.

[0028] The embodiment also sets the x-axis and z-axis under the free boundary condition, and the periodic boundary condition is applied to the y-axis. Before scratching, the conjugate gradient algorithm is applied to minimize the system energy. During the scratching process, the scratching tool has a constant speed along the x-axis.

[0029] The embedded atom potential is used to describe the interaction of Fe-Co-Cr-Ni-Al, and the Morse potential is used to describe the interaction between the cutting tool and the high-entropy alloy substrate. This is because the diamond tool is much harder than the high-entropy alloy substrate, so the tool is considered as a rigid body.

[0030] Before scratching, the conjugate gradient algorithm is used to minimize the system energy. During the scratching process, the scratching tool has a constant speed along the x-axis.

[0031] It can be seen that by dividing the substrate area and setting the boundary conditions, the real external environmental constraints are simulated. The conjugate gradient algorithm is used to minimize the system energy, so that the model reaches a stable state. During the scratching process, the tool speed is set and the appropriate potential function is selected to describe the interatomic interaction, so as to simulate the dynamic response process of high-entropy alloy under the action of the tool. In this way, reasonable area division and boundary condition setting can be closer to the actual working condition, and accurate potential function selection can describe the interatomic interaction, so as to accurately simulate the friction behavior of high-entropy alloy during the scratching process, and provide reliable data for analyzing the friction performance.

[0032] S103: Identify the crystal defect structure by the coordination number of atoms.

[0033] In this embodiment, OVITO software is used to identify the evolution of the obtained microstructure and dislocation characteristics.

[0034] Among them, the common neighbor analysis is used to identify the atomic characteristics before and after nanomachining. According to the calculated CNA value, the atoms are colored: red atoms are stacking fault (SF) atoms, green atoms are FCC atoms, gray atoms are other atoms including surface atoms and dislocation cores, and BCC atoms are represented by blue atoms.

[0035] In this way, in the crystal structure, the coordination number of atoms is fixed. When defects such as vacancies, interstitial atoms, dislocations, etc. appear in the crystal, the coordination number of atoms will change. By comparing the actual calculated atomic coordination number with the coordination number in the ideal crystal, the crystal defect structure can be identified. This can directly and effectively detect the defects in the crystal, and assist researchers to understand the changes of the crystal structure of high-entropy alloy during the friction process, and provide relevant information for analyzing the relationship between friction performance and crystal structure.

[0036] S104: Determine that the total strain rate is the superposition of elastic and plastic strain rates, and clearly define that the flow stress is composed of dislocation resistance strengthening generated by dislocation interaction of single crystal FeCoCrNiAl0.5 and lattice distortion strengthening of high-entropy alloy, and process and analyze the calculation results of each strengthening mechanism and display.

[0037] In some specific embodiments, material parameters of the used FeCoCrNiAl0.5 high-entropy alloy are determined, including element shear modulus, atomic size, and other parameters. The material parameters are shown in Table 1.

[0038] Table 1: Physical parameters of each element

[0039] This embodiment considers the elastic deformation and plastic deformation in the deformation process to determine the total strain rate as the superposition of the elastic strain rate and the plastic strain rate: ; The elastic strain rate can be represented by Hooke's law:

[0040] wherein, is the elastic compliance tensor, is the stress tensor. The plastic strain rate can be represented as:

[0041] wherein, is the equivalent von Mises plastic strain rate, is the equivalent von Mises stress; is the deviatoric stress tensor.

[0042] According to the relationship between the equivalent plastic strain rate and the equivalent von Mises stress: (1) wherein, is the equivalent strain rate, m is the rate sensitivity coefficient, is the flow stress associated with the microstructure.

[0043] To determine the composition of the flow stress, this embodiment considers the strengthening caused by the dislocation resistance generated by the dislocation interaction of the single-crystal FeCoCrNiAl0.5, and the inherent lattice distortion strengthening of the high-entropy alloy: (2) wherein, is the lattice distortion strengthening, is the dislocation strengthening.

[0044] The following respectively calculates the contribution of each strengthening. First, the lattice distortion strengthening is determined.

[0045] The lattice distortion strengthening of the high-entropy alloy is the superposition of the individual action of each atom: (3) c i is the elementi the concentration of each element, is the contribution of each element to the lattice distortion strengthening, which can be specifically expressed as: (4) A is a constant about 0.04.

[0046] is the high-entropy alloy shear modulus calculated by the mixing rule, is the shear modulus value of each element. is the shear modulus mismatch , the atomic size mismatch related mismatch parameters, which can be specifically expressed as: (5) is a material parameter determined by the lattice type, for FCC lattice , for BCC lattice .

[0047] It should be noted that, is a material parameter related to dislocation type, for screw dislocation , for edge dislocation .

[0048] Determine the shear modulus mismatch , the atomic size mismatch , since each main element of high-entropy alloy is solute and solvent, the shear modulus mismatch , the atomic size mismatch can be written as: (6) (7) and are the average atomic size mismatch and the average shear modulus mismatch in the high-entropy alloy with the composition ijkl , which can be further calculated as: (8) (9) wherein, , are the atomic size mismatch and the shear modulus mismatch between i and j .

[0049] This embodiment also determines the dislocation strengthening. The strengthening effect of dislocation interaction can be expressed as: (10) M, , , b, respectively represent Taylor parameters, Taylor constant, shear modulus, Burgers vector magnitude and dislocation density. The dynamic evolution of dislocation density satisfies the following formula: (11) The first two terms on the right side of the equation describe dislocation multiplication, and the last two terms represent dislocation annihilation. d is the grain size, is a proportionality factor. k 20 and n 0 dynamic recovery parameter, is a dynamic recovery coefficient related to the grain size, d e is a reference grain size.

[0050] The following is combined with the Figure 2 Atomic simulation diagram of the nanoscratch process and the Figure 5 , Figure 6 The contribution distribution diagram considering the contribution of lattice distortion strengthening dislocation strengthening is shown in FIGS. 1 to 4, and the technical solutions are further described. The following modes are not limited to the following examples, and any design idea using the present application is within the protection scope of the present application.

[0051] Molecular dynamics method is an effective method to explain the microstructure evolution in the nanoscale deformation process; dislocation is one of the characterization features of plastic deformation in the material deformation process; considering the multi-principal element characteristics of high-entropy alloy, the inherent atomic size mismatch and modulus mismatch will cause serious lattice distortion and thus have a significant impact on strength.

[0052] Specific steps: according to the nanoscratch diagram shown in FIG. 1, nanoscratch simulation of FeCoCrNiAl0.5 high-entropy alloy and pure Ni is carried out, and the changes of surface morphology, dislocations and the like in the scratching process are analyzed, as shown in FIGS. 5 to 8. Figure 2 Figure 3 and FIGS. 5 to 8, Figure 4 (a), (b), (c) and (d) in FIGS. 5 to 8 respectively represent the change states of surface morphology, dislocations and the like in the scratching process. Figure 4

[0053] The constitutive parameter data of FeCoCrNiAl0.5 high-entropy alloy are collected, as shown in Table 2, and are brought into equations (1) to (11) to calculate the origin of friction resistance of high-entropy alloy considering the lattice distortion and dislocation strengthening effect. The result shows that the lattice distortion caused by the inherent atomic size mismatch and modulus mismatch has a significant contribution to the strength.

[0054] Table 2: Constitutive parameters of materials ​​

[0055] It can be seen that the total strain rate is determined according to elastic deformation and plastic deformation in the embodiment, and the elastic and plastic strain rates are calculated by Hooke's law and the related plastic strain rate formula respectively. After the composition of the flow stress is determined, the contributions of lattice distortion strengthening and dislocation strengthening are calculated respectively, the related strengthening amount is determined through a series of formulas and parameters, and finally the calculation results are processed and analyzed and displayed, such as drawing charts and statistical data.

[0056] In the analysis process of the embodiment, the total strain rate is decomposed into elastic and plastic parts based on the basic theory of material deformation, and the strain rates of each part are calculated by theoretical formulas. For the strengthening mechanism of flow stress, the effects of dislocation interaction and lattice distortion on material strength are considered from the changes of crystal microstructure, and the corresponding formulas are used to calculate the contributions of each strengthening. In this way, in the analysis of the friction process of the material, based on the deformation and strengthening mechanism, combined with the processing and analysis of the calculation results and the display, the changes of the mechanical properties of high-entropy alloys in the friction process can be presented, which provides a theoretical basis for optimizing the performance of high-entropy alloy materials and improving the processing technology.

[0057] It should be understood that the size of the serial number of each step in the above embodiment does not mean the order of execution, and the execution order of each process should be determined according to its function and internal logic, and should not constitute any limitation on the implementation process of the embodiment of the present application.

[0058] The following is an embodiment of a high-entropy alloy friction performance analysis system provided by the present disclosure. The system and the above-mentioned high-entropy alloy friction performance analysis method belong to the same inventive concept. Details not described in the embodiment of the high-entropy alloy friction performance analysis system can be referred to the above-mentioned embodiment of the high-entropy alloy friction performance analysis method.

[0059] The system comprises: a simulation system establishment module for establishing a simulation system based on a FeCoCrNiAl0.5 high-entropy alloy substrate and a diamond tool; A relaxation and scratch processing module is used to perform relaxation and scratching using a molecular dynamics model; the high-entropy alloy substrate is divided into a boundary region, a constant temperature region and a Newton region; the simulation adopts free boundary conditions on the x-axis and the z-axis, and during the scratching process, the scratching tool moves along the x-axis at a constant speed; A defect identification module is used to identify crystal defect structures using atomic coordination number; The performance analysis module is used for determining that the total strain rate is superposition of elastic and plastic strain rates, and the flow stress is composed of dislocation resistance strengthening generated by dislocation interaction of the single-crystal FeCoCrNiAl0.5 and high-entropy alloy lattice distortion strengthening, and processing and analyzing and displaying the calculation results of each strengthening mechanism obtained.

[0060] The high-entropy alloy friction performance analysis system related in the application constructs an atomic model of high-entropy alloy friction; the molecular dynamics model is relaxed and scratched; the scratching force increases significantly with the increase of the scratching depth. There is an obvious atomic motion process in the lower part of the scratching area, and the load generated in the normal direction causes the atoms to move downward. An obvious shear band is formed in the underground area, and the shear band is small and narrow compared with pure nickel. The plastic deformation mechanism of the compression surface is mainly determined by the formation and expansion of the stacking fault in the underground evolution process. The evolution process of the screw dislocation is similar to that of the edge dislocation. The high strength and deformation resistance of the high-entropy alloy are further evaluated by establishing a physical model based on the microstructure. The combined action of lattice distortion strengthening and dislocation strengthening promotes the high strength of the high-entropy alloy, which is superior to the single strengthening mechanism of pure metal, and accelerates the atomic scale understanding of the mechanical properties and deformation mechanism of high-entropy.

[0061] The high-entropy alloy friction performance analysis system provided in the application considers the molecular dynamics method, the lattice distortion strengthening model and the dislocation strengthening model, and the method is based on a solid theoretical basis, a clear modeling process and clear physical meaning.

[0062] As Figure 7 shown, the application also provides an electronic device, which includes a display module 103, a memory 102, a processor 101, and a computer program stored in the memory and executable on the processor 101, and the processor 101 implements the steps of the high-entropy alloy friction performance analysis method when executing the program.

[0063] In the embodiments of the application, the electronic device includes but is not limited to a laptop computer, a desktop computer, a workstation, a personal digital assistant, a server, a blade server, a mainframe computer, and other suitable computers. The electronic device can also represent various forms of mobile devices, such as personal digital processing, cellular phones, smart phones, wearable devices, and other similar computing devices. The components shown herein, their connections and relationships, and their functions, are merely examples, and are not intended to limit the implementation of the embodiments of the application described herein and / or claimed.

[0064] In the embodiments of the present application, the processor 101 can be implemented by using at least one of an application specific integrated circuit (ASIC), a programmable logic device (PLD), a field programmable gate array (FPGA), a processor, a controller, a microcontroller, a microprocessor, an electronic unit designed to perform the functions described herein, and in some cases, such an implementation can be implemented in a controller. For software implementation, the embodiments of, such as processes or functions, can be implemented with a separate software module allowing at least one function or operation to be performed, and the software code can be implemented by a software application (or program) written in any suitable programming language, which can be stored in a memory and executed by a controller.

[0065] The display module 103 is configured to display information input by a user or information provided to the user. The display module 103 can include a display panel, which can be configured in the form of a liquid crystal display (LCD), an organic light-emitting diode (OLED), or the like.

[0066] The memory 102 can be used to store software programs and various data. The memory 102 can include a high-speed random access memory, and can further include a non-volatile memory, such as at least one magnetic disk storage device, a flash memory device, or other volatile solid-state memory device.

[0067] The present application also provides a storage medium having a computer program stored thereon, wherein the computer program is executed by a processor to implement the steps of the high-entropy alloy friction performance analysis method.

[0068] The storage medium can adopt any combination of one or more readable media. The readable medium can be a readable signal medium or a readable storage medium. The readable storage medium may, for example, be but is not limited to an electrical, magnetic, optical, electromagnetic, infrared, or semiconductor system, device, or apparatus, or any combination thereof. More specific examples (non-exhaustive list) of the readable storage medium include an electrical connection having one or more wires, a portable disc, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disc read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination thereof.

[0069] The foregoing description of the disclosed embodiments enables a person skilled in the art to make or use the application. Modifications of these embodiments will occur to persons of skill in the art, and that the appended claims are intended to cover all such modifications that do not depart from the true spirit and scope of the application. Therefore, the application is not limited to the embodiments shown but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.

Claims

1. A method for analyzing the friction performance of a high-entropy alloy, characterized by, The method comprises: Step 1: establishing a simulation system based on a FeCoCrNiAl0.5 high-entropy alloy substrate and a diamond tool; Step 2: relaxation and scratching based on a molecular dynamics model; Wherein, the high-entropy alloy substrate is divided into a boundary region, a constant temperature region and a Newton region; The simulation adopts free boundary conditions on the x-axis and the z-axis, and during the scratching process, the scratching tool moves along the x-axis at a constant speed; Step 3: identifying the crystal defect structure by using the atomic coordination number; Step 4: determining that the total strain rate is the superposition of the elastic and plastic strain rates, and clarifying that the flow stress is composed of the dislocation resistance strengthening generated by the dislocation interaction of the single crystal FeCoCrNiAl0.5 and the lattice distortion strengthening of the high-entropy alloy, and processing and analyzing the calculation results of each strengthening mechanism and displaying.

2. The high-entropy alloy tribological performance analysis method of claim 1, wherein, In step 1, the molar ratio of the FeCoCrNiAl0.5 high-entropy alloy is 1 (Fe): 1 (Co): 1 (Cr): 1 (Ni): 0.5 (Al).

3. The high-entropy alloy tribological performance analysis method of claim 1, wherein, The size of the high-entropy alloy is 685Å×180Å×36Å, and it is configured with 229986 atoms; the radius of the spherical diamond tool with 47262 atoms is 50Å; the crystal orientation of the substrate is [1 0 0] along the X-axis, [0 1 0] along the Y-axis and [0 0 1] along the Z-axis.

4. The high-entropy alloy tribological performance analysis method of claim 1, wherein, In step 2, the HEA substrate is divided into a boundary region, a constant temperature region and a Newton region; Before scratching, the conjugate gradient algorithm is applied to minimize the system energy; the embedded atom method potential is used to describe the interaction of Fe-Co-Cr-Ni-Al; the Morse potential is used to describe the interaction between the cutting tool and the high-entropy alloy substrate.

5. The high-entropy alloy tribological performance analysis method of claim 1, wherein, In step 3, the evolution of the microstructure and dislocation characteristics is obtained based on the OVITO software; Based on the CNA analysis, the atomic characteristics before and after nanomachining are identified; According to the calculated CNA value, the atoms are colored.

6. The high-entropy alloy tribological performance analysis method of claim 1, wherein, Step 4 further comprises: based on the elastic deformation and plastic deformation during the deformation process, the total strain rate is the superposition of the elastic and plastic strain rates, which is represented by the following formula: ； The elastic strain rate is represented by Hooke's law: wherein is the elastic compliance tensor, is the stress tensor; The plastic strain rate is represented as: wherein, is the equivalent von Mises plastic strain rate, is the equivalent von Mises stress; is the deviatoric stress tensor.

7. The high-entropy alloy tribological performance analysis method of claim 1, wherein, In step 4, according to the relationship between the equivalent plastic strain rate and the equivalent von Mises stress, the composition of the flow stress is determined; Based on the following formula, the dislocation interaction of single crystal FeCoCrNiAl0.5 generates dislocation resistance and strengthens the inherent lattice distortion of high-entropy alloy: ; wherein lattice distortion strengthening, is dislocation strengthening; The contribution of each strengthening is calculated respectively; The lattice distortion strengthening of the high-entropy alloy is the superposition of the action of each atom alone: c i is the concentration of the element i , is the contribution of each element to the strengthening of the lattice distortion, expressed as: A is a constant, is the high-entropy alloy shear modulus calculated by the mixing rule, is the shear modulus value of each element, is the shear modulus mismatch , the atomic size mismatch the related mismatch parameter, expressed as: is a material parameter determined by the lattice type, is a material parameter related to the dislocation type; shear modulus mismatch atomic size mismatch defined as: and are the average atomic size mismatch and average shear modulus mismatch in the high-entropy alloy with composition The strengthening effect of dislocation interaction is represented as: respectively, calculated by the following equations: wherein, , are the atomic size mismatch and the shear modulus mismatch between i and j respectively. The dynamic evolution of the dislocation density satisfies the following formula: M, , , b, respectively represent Taylor parameters, Taylor constant, shear modulus, Burgers vector magnitude and dislocation density; The system is used to realize the high-entropy alloy friction performance analysis method as claimed in any one of claims 1 to 7; d is the grain size, is the scaling factor, k 20 and n 0 dynamic recovery parameter, is the dynamic recovery coefficient related to the grain size, d e is the reference grain size.

8. A high-entropy alloy tribological performance analysis system, characterized in that, The system comprises: A simulation system establishing module for establishing a simulation system based on a FeCoCrNiAl0.5 high-entropy alloy substrate and a diamond tool; A relaxation and scratching processing module for using a molecular dynamics model to perform relaxation and scratching; the high-entropy alloy substrate is divided into a boundary region, a constant temperature region and a Newton region; the simulation adopts free boundary conditions on the x-axis and the z-axis, and during the scratching process, the scratching tool moves along the x-axis at a constant speed; A defect identification module for identifying the crystal defect structure by using the atomic coordination number; A defect identification module for identifying the crystal defect structure by using the atomic coordination number; A performance analysis module is configured to determine that the total strain rate is superposition of elastic and plastic strain rates, to determine that the flow stress is composed of dislocation resistance strengthening generated by dislocation interaction of single-crystal FeCoCrNiAl0.5 and high-entropy alloy lattice distortion strengthening, and to process and analyze and display the calculation results of each strengthening mechanism.

9. An electronic device comprising a memory, a processor, and a computer program stored on the memory and executable on the processor, characterized in that, The processor implements the steps of the high-entropy alloy friction performance analysis method according to any one of claims 1 to 7 when executing the program.

10. A storage medium having stored thereon a computer program, characterized in that The computer program implements the steps of the high-entropy alloy friction performance analysis method according to any one of claims 1 to 7 when executed by the processor.

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