Molecular dynamics simulation method for tensile test of heterogeneous component refractory CuNb amorphous alloy

Abstract

The invention discloses a molecular dynamics simulation method for a tensile test of a heterogeneous component refractory CuNb amorphous alloy. The molecular dynamics simulation method comprises the following specific steps: establishing a CuNb crystal alloy model with uniformly distributed components; an EAM potential function is adopted to describe atomic interaction between Cu and Nb; performing process simulation of rapid heating and rapid cooling on the model to obtain a uniform CuNb amorphous alloy model, and outputting atomic coordinates; shearing and combining the uniform amorphous alloy models with different atomic ratios, and establishing a series of amorphous alloy tensile models with different component distributions; performing stretching simulation on the amorphous alloy stretching model, and outputting atomic information under different strains; the atomic information under different strains is subjected to visualization processing, and the deformation morphology, strain cloud atlas, stress cloud atlas and atomic cluster distribution diagram of the amorphous alloy tensile model under different strains are output; a plastic deformation mechanism of the refractory CuNb amorphous alloy and an influence mechanism of component distribution on tensile deformation of the refractory CuNb amorphous alloy are disclosed.

Description

Technical Field

[0001] The invention relates to the technical field of molecular dynamics simulation, and in particular to a molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy. Background Art

[0002] The development of modern industry requires metal materials to have multiple excellent properties such as high strength, high toughness, high ductility, high wear resistance and high temperature resistance. Amorphous alloys have excellent properties such as ultra-high strength and wear resistance at the GPa level, and have important application prospects in the fields of aviation, aerospace and navigation. However, existing experimental results show that the ductility of amorphous alloys is very low, which limits their industrial application. Revealing the microscopic mechanism of low ductility of amorphous alloys and improving the ductility of amorphous alloys through micro / nanostructure design has become a hot research issue.

[0003] Research on the ductility of amorphous alloys is mainly based on tensile tests. Since amorphous alloys are usually obtained from molten alloys through a rapid cooling process, the sample size is small, and high-precision instruments and equipment are required to test their tensile properties. To explore the microscopic deformation mechanism of amorphous alloys, it is necessary to characterize their microstructures, and characterizing their microstructures usually requires expensive equipment such as TEM (transmission electron microscope) or even HTEM (high-resolution transmission electron microscope) worth millions or even tens of millions. Even if precision instruments and equipment are used for microstructural characterization, it is difficult to obtain effective atomic information due to the structural disorder characteristics of amorphous alloys, which hinders the development of the microscopic deformation mechanism of amorphous alloys. On the other hand, the component distribution has an important influence on the ductility of amorphous alloys, but there are technical difficulties in the experimental preparation of amorphous alloys with special component distributions. Summary of the invention

[0004] In order to solve the problems existing in the above-mentioned prior art, the present invention provides a molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy, and its specific technical solution is as follows: A molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy comprises the following steps: S1: establishing multiple CuNb crystal alloy models in Atomsk software, wherein Cu atoms and Nb atoms are evenly distributed in the CuNb crystal alloy models, and the ratio of Cu atoms to Nb atoms in each CuNb crystal alloy model is different; S2: EAM potential function is used to describe the atomic interaction between Cu and Nb; S3: Using lammps software, the rapid heating and cooling process of the CuNb crystal alloy model is simulated to obtain multiple CuNb amorphous alloy models and output atomic coordinates; S4: using the cut command of the Atomsk software, the CuNb amorphous alloy model obtained in step S3 is sheared and combined to prepare a series of CuNb amorphous alloy tensile models with heterogeneous component distribution, such as gradient components; S5: using lammps software, performing a tensile simulation on the CuNb amorphous alloy tensile model obtained in step S4, and outputting atomic information under different strains; S6: The atomic information under different strains obtained in step S5 is visualized by Ovito software, and the deformation morphology, strain cloud map and stress cloud map of the CuNb amorphous alloy tensile model under different strains are output; S7: Using the atomic information obtained in step S5, the distribution of atomic clusters in the CuNb amorphous alloy tensile model is visualized; S8: The deformation morphology, strain cloud map, stress cloud map and cluster distribution of the CuNb amorphous alloy tensile model under different strains obtained through steps S6 and S7 reveal the plastic deformation mechanism of the refractory CuNb amorphous alloy and the influence mechanism of component distribution on the tensile deformation of the refractory CuNb amorphous alloy.

[0005] Further, in step S1, the CuNb crystal alloy model is established by the following steps: S101, construct a face-centered cubic lattice type Cu unit cell using the create command, set the lattice orientation to x=

[100] , y=

[010] , z=

[001] , and the lattice constant to 0.3615 nm.

[0006] S102, taking the Cu unit cell as the smallest unit, periodically replicate it along the x, y, and z directions using the duplicate command to obtain a single crystal Cu model.

[0007] S103, randomly selecting Cu atoms in the single crystal Cu model by using the select command, and then using the substitute command to replace the selected Cu atoms with Nb atoms, thereby obtaining a CuNb crystal alloy model with a specific atomic ratio and uniform atomic distribution.

[0008] Furthermore, the size of the single crystal Cu model is set to be larger than the size of the CuNb amorphous alloy tensile model.

[0009] Further, in step S3, a rapid heating and rapid cooling process simulation of a CuNb crystal alloy model is established by the following steps: S301, rapid heating process simulation: set the boundary conditions in the x, y, and z directions to periodic boundary conditions, adopt the NPT ensemble, set the time step to 2 fs, and the initial temperature of the system to 0K; use the fix command to quickly heat the CuNb crystal alloy model to 3000K, and relax at a constant temperature for 1000 ps at 3000K and NPT ensemble to obtain a steady-state CuNb amorphous alloy; S302, rapidly cooling the CuNb amorphous alloy to a stretching simulation temperature to obtain a CuNb amorphous alloy model with a specific composition at the stretching simulation temperature.

[0010] Furthermore, the heating rate of the rapid heating and the cooling rate of the rapid cooling are both set to 1×10^12 K / s.

[0011] Further, in step S4, the shearing and assembly of the CuNb amorphous alloy model is completed by the following steps: S401, cutting the CuNb amorphous alloy model by using the cut command of the atomsk software to obtain a plurality of CuNb amorphous alloy units with the same size and different atomic ratios; S402, by using a merge command, combining a plurality of CuNb amorphous alloy units with different atomic ratios in a specific order to form a series of CuNb amorphous alloy tensile models with heterogeneous components, such as gradient components.

[0012] Furthermore, before the stretching simulation, the internal stress caused by the modeling process in step S4 is relieved by a heat treatment process, specifically: the CuNb amorphous alloy stretching model is relaxed for 200 ps in the NPT ensemble and at a temperature of 400 K, then cooled to the stretching simulation temperature, and then relaxed for another 200 ps.

[0013] Furthermore, when the CuNb amorphous alloy tensile model is stretched, the boundary conditions in the x and y directions are set as periodic boundary conditions, the boundary conditions in the z direction are set as free boundary conditions, the stretching direction is the x direction, and the stretching rate is set to 5×10^8 s -1 During stretching, the stress in the y direction is set to zero, so that the CuNb amorphous alloy stretching model maintains a uniaxial stress state.

[0014] Further, in step S7, a method for identifying atomic clusters of CuNb amorphous alloy is established, comprising the following steps: S701, define the cutoff radius cutoff in OVITO software; S702, calling the built-in function CutoffNeighborFinder of the OVITO software, constructing a neighbor atom list for each atom in the CuNb amorphous alloy tensile model according to the cutoff radius set in step S701, and establishing a new one-dimensional array Cu_Nb_rich, where if the atom belongs to a Cu-rich cluster, it is represented by 1, if it belongs to a Nb-rich cluster, it is represented by 2, and other clusters are represented by 0; S703, through a for loop, traverse all atoms, count the number of Cu atoms (Cu_number), the number of Nb atoms (Nb_number), and the total number of neighbors (neigh_number) in all neighbor atom lists. Then calculate the proportion of Cu atoms (Cu_ratio) and the proportion of Nb atoms (Nb_ratio) within the cutoff radius of the atom. If the proportion of Cu atoms exceeds 60%, the atom belongs to a Cu-rich cluster. If the proportion of Cu atoms is less than 40%, the atom belongs to a Nb-rich cluster. Other proportions belong to other clusters. According to the type of cluster to which the atom belongs, add the information to the one-dimensional array Cu_Nb_rich defined in S702; S704, calling the OVITO library function create_user_particle_property, mapping the calculated one-dimensional array Cu_Nb_rich result to each atom one by one, using the color command to color the atoms according to the cluster type, and completing the identification and visualization process of the atomic clusters in the refractory CuNb amorphous alloy.

[0015] Based on the above technical solution, the present invention has the following beneficial effects: 1. The present invention simulates the stretching process of amorphous alloys with heterogeneous components by molecular dynamics method, explores the microscopic deformation mechanism of amorphous alloys, and explores the influence mechanism of component distribution on its ductility. In addition, the molecular dynamics stretching simulation process can output a variety of effective information such as atomic position, atomic stress, atomic strain, etc. Based on this atomic information, the microstructure of amorphous alloys can be effectively characterized and its deformation mechanism can be revealed.

[0016] 2. The cluster analysis method described in the present invention can identify atomic clusters with different atomic contents based on the structural characteristics of atomic clusters existing in refractory amorphous alloys, and can further reveal the deformation mechanism of refractory amorphous alloys from the perspective of atomic clusters.

[0017] 3. The modeling method of the heterogeneous component CuNb amorphous alloy, the tensile simulation method of the CuNb amorphous alloy, and the analysis method for the cluster structure of the refractory CuNb amorphous alloy provided by the present invention can predict the influence mechanism of different component distribution on the ductility of the refractory CuNb amorphous alloy through simulation, provide a reference for the experimental study of the microscopic mechanism of amorphous alloys, effectively reduce the experimental cost, and provide more atomic information than experimental observation. BRIEF DESCRIPTION OF THE DRAWINGS

[0018] Figure 1 : Cu 40 Nb 60 Schematic diagram of the CuNb crystal alloy model as an example; Figure 2 : Cu 40 Nb 60 Schematic diagram of the CuNb amorphous alloy model as an example; Figure 3 : Schematic diagram of the CuNb amorphous alloy model with gradient component distribution after shearing and assembly; Figure 4 : Cu 40 Nb 60 Schematic diagram of the morphology of a CuNb amorphous alloy model with uniform composition after uniaxial stretching; Figure 5 : Cu 40 Nb 60 Schematic diagram of strain cloud of a CuNb amorphous alloy model with uniform composition after uniaxial stretching; Figure 6 : Cu 40 Nb 60 Schematic diagram of cluster distribution of the CuNb amorphous alloy model with uniform composition after uniaxial stretching. DETAILED DESCRIPTION

[0019] It should be noted that: 1. Certain words are used in the specification and claims to refer to specific components or structures. Those skilled in the art should understand that technicians may use different terms to refer to the same component or structure. This specification and claims do not use the difference in terms as a way to distinguish components or structures, but use the difference in the functions of components or structures as the criterion for distinction; 2. Unless otherwise defined, technical or scientific terms used in the present disclosure should have the common meanings understood by persons having ordinary skills in the field to which the present disclosure belongs.

[0020] The following is combined with Figure 1 -Attached Figure 6 , the present invention is described in detail by way of embodiments.

[0021] This embodiment describes a molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy, which specifically includes the following steps.

[0022] S1: Establish the crystal structure model of CuNb alloy in Atomsk software. The steps are as follows: S101, construct a face-centered cubic lattice type Cu unit cell using the create command, set the lattice orientation to x=

[100] , y=

[010] , z=

[001] , and the lattice constant to 0.3615 nm.

[0023] S102, taking the Cu unit cell as the smallest unit, periodically replicate it along the x, y, and z directions using the duplicate command to obtain a single crystal Cu model.

[0024] Here, if the size of the single crystal Cu model is small, the size of the amorphous model obtained subsequently will be small. When establishing the amorphous stretching model, the smaller amorphous model needs to be periodically expanded, resulting in the structural periodicity of the stretching model, which is inconsistent with the actual situation. The model size should be increased as much as possible while considering the amount of calculation. Therefore, setting the size of the single crystal Cu model larger than the final stretching model size can ensure that the final stretching model is obtained by shearing the amorphous model, avoiding the structural periodicity problem mentioned above.

[0025] S103, randomly selecting Cu atoms in the single crystal Cu model by using the select command, and then using the substitute command to replace the selected Cu atoms with Nb atoms, thereby obtaining a CuNb crystal structure model with a specific atomic ratio, that is, a CuNb crystal alloy model.

[0026] In the CuNb crystal alloy model, Cu atoms and Nb atoms are evenly distributed, and the ratio of Cu atoms to Nb atoms in each CuNb crystal alloy model is different. 40 Nb 60 , Cu 50 Nb 50 , Cu 60 Nb 40 wait.

[0027] Here, a random selection command is set to obtain a CuNb crystal structure with a specific atomic ratio, which can ensure the uniform distribution of atoms in the model and the equivalent components in various parts of the model, so that the subsequently obtained amorphous model is a uniform model without obvious component changes.

[0028] S2: The embedded atom potential (EAM) function is used to describe the atomic interaction between Cu and Nb in the subsequently prepared CuNb amorphous alloy.

[0029] This embodiment is a metal system simulation, so the embedded atom potential (EAM) developed by Daw and Baskes is selected to describe the atomic interaction between Cu and Nb. The specific parameters can preferably adopt the parameters in the paper "Liquid-phase thermodynamics and structures in the Cu-Nb binary system" by Zhang et al. The research results show that the EAM potential function under this parameter can accurately describe the structural characteristics of atomic clusters of refractory CuNb amorphous alloys, which will not be repeated here.

[0030] S3: Using lammps software, the rapid heating and cooling processes of the CuNb crystal alloy model are simulated to obtain the CuNb amorphous alloy model and output the atomic coordinates.

[0031] Here are the steps: S301, rapid heating process simulation: Set the boundary conditions in the x, y, and z directions to periodic boundary conditions, use the NPT ensemble, set the time step to 2 fs, and the initial temperature of the system to 0 K; The CuNb crystal alloy model was rapidly heated to 3000K at a rate of 1×10^12 K / s using the fix command, and then isothermally relaxed for 1000 ps at 3000K in the NPT ensemble to obtain a steady-state CuNb amorphous alloy.

[0032] S302, rapidly cooling the CuNb amorphous alloy to a stretching simulation temperature to obtain a CuNb amorphous alloy model with a specific composition at the stretching simulation temperature.

[0033] In order to ensure that the CuNb amorphous alloy does not have time to crystallize during the cooling process, the cooling rate of the cooling process should be large enough. Therefore, the cooling rate in this step is set to 1×10^12 K / s.

[0034] S303, outputting the atomic position file through the dump command.

[0035] In the above steps, a. Set the boundary conditions in the x, y, and z directions to periodic boundary conditions to avoid boundary effects; b. The stretching simulation temperature is set to 300K.

[0036] S4: Through step S3, uniform CuNb amorphous models with different atomic proportions are obtained. Therefore, through the cut command of Atomsk software, the uniform component CuNb amorphous alloy models with different atomic proportions are sheared and combined to prepare a series of CuNb amorphous alloy tensile models with heterogeneous components, such as gradient components. Heterogeneous components refer to the non-uniform distribution of components in amorphous alloys, including but not limited to gradient distribution, bimodality, etc. according to their distribution characteristics.

[0037] Here are the steps: S401, using the cut command of the Atomsk software, shearing the uniform component CuNb amorphous alloy model with different atomic ratios to obtain a plurality of uniform component CuNb amorphous alloy units with the same size but different atomic ratios; S402, by using the merge command, multiple CuNb amorphous alloy units with uniform composition and different atomic proportions are combined in a specific order to form a series of CuNb amorphous alloy tensile models with specific composition distribution, for example: a CuNb amorphous alloy tensile model with bimodal composition distribution, or a CuNb amorphous alloy tensile model with gradient composition distribution.

[0038] S5: Using lammps software, perform stretching simulation on the CuNb amorphous alloy stretching model obtained in step S4, and output atomic information under different strains, including but not limited to overall stress, atomic position, atomic stress, atomic number, atomic mass, atomic energy and other information under the current strain.

[0039] In this step, a. Use EAM potential function to describe the interaction between Cu atoms and Nb atoms; b. Before the stretching simulation, the system is subjected to a heat treatment process to relieve the internal stress caused by the modeling process in step S4, specifically: the CuNb amorphous alloy stretching model is relaxed for 200 ps in the NPT ensemble and at a temperature of 400K, then cooled to the stretching simulation temperature, and then relaxed for another 200 ps to allow the CuNb amorphous alloy stretching model to reach a steady state; c. In the stretching simulation, the boundary conditions in the x and y directions are set as periodic boundary conditions, the boundary conditions in the z direction are set as free boundary conditions, and the stretching direction is the x direction. This setting ensures that the CuNb amorphous alloy stretching model will shrink at the free boundary during the stretching process, which is consistent with the shear and necking phenomena observed in the experiment; d. Use the fix deform command to stretch the CuNb amorphous alloy model along the x-axis in the NPT ensemble and at the stretching temperature. The stretching rate is set to 5×10^8 s -1 , set the stress in the y direction to zero during stretching to keep the model in a uniaxial stress state; e. During the stretching simulation, the dump command is used to output the atomic information under the current strain every 2000 steps.

[0040] S6: The atomic information under different strains obtained in step S5 is visualized by Ovito software, and the deformation morphology, strain cloud map and stress cloud map of the CuNb amorphous alloy tensile model under different strains are output.

[0041] In this step: According to 5×10^8 s -1 The tensile rate and the output interval time step of 2000 fs show that the atomic information is output once every 0.001 strain in the tensile simulation. The Ovito software can output the morphology of the CuNb amorphous alloy tensile model under a certain strain based on the atomic position under the strain.

[0042] The atomic strain command can be used to calculate the von Mises strain of an atom based on the atomic positions under different strains of the same atom.

[0043] Based on the atomic stress, the stress cloud diagram under the strain can be output.

[0044] In summary, the tensile deformation morphology of the CuNb amorphous alloy tensile model, the strain cloud map under different strains, and the stress cloud map can be obtained.

[0045] S7: The refractory CuNb amorphous alloy has the structural characteristics of atomic clusters. According to the proportion of atoms around the atom, the atom is classified as a Cu-rich cluster, a Nb-rich cluster, and other clusters. When the proportion of Cu atoms reaches 60%, it is identified as a Cu-rich cluster, when the proportion of Cu atoms is less than 40%, it is identified as a Nb-rich cluster, and other atomic proportions are identified as other clusters. How to identify and distinguish different atomic clusters is of great significance for the deformation behavior analysis of refractory CuNb amorphous alloys.

[0046] Based on the atomic information obtained in step S5, an atomic cluster identification method for a CuNb amorphous alloy tensile model is established, comprising the following steps: S701, define the cutoff radius cutoff in the OVITO software. The cutoff radius is usually selected by selecting the horizontal coordinate corresponding to the second peak of the RDF curve of the CuNb amorphous alloy tensile model, so that the second nearest neighbor atoms of the atom can be taken into account.

[0047] S702, calling the built-in function CutoffNeighborFinder of the OVITO software, constructing a neighbor atom list for each atom in the CuNb amorphous alloy tensile model according to the cutoff radius set in step S701, and establishing a new one-dimensional array Cu_Nb_rich. If the atom belongs to a Cu-rich cluster, it is represented by 1, if it belongs to a Nb-rich cluster, it is represented by 2, and other clusters are represented by 0.

[0048] S703, through the for loop, traverse all atoms, count the number of Cu atoms (Cu_number), the number of Nb atoms (Nb_number), and the total number of neighbors (neigh_number) in all neighbor atom lists. Then calculate the proportion of Cu atoms (Cu_ratio) and the proportion of Nb atoms (Nb_ratio) within the cutoff radius of the atom. If the proportion of Cu atoms exceeds 60%, the atom belongs to a Cu-rich cluster. If the proportion of Cu atoms is less than 40%, the atom belongs to a Nb-rich cluster. Other proportions belong to other clusters. According to the type of cluster to which the atom belongs, the information is added to the one-dimensional array Cu_Nb_rich defined in S702.

[0049] S704, calling the OVITO library function create_user_particle_property, mapping the calculated one-dimensional array Cu_Nb_rich result to each atom one by one, using the color command to color the atoms according to the cluster type, and completing the identification and visualization process of the atomic clusters in the refractory CuNb amorphous alloy.

[0050] S8: Based on the stress-strain curves under different strains, deformation process, atomic strain cloud map, stress cloud map, cluster distribution and other information of the CuNb amorphous alloy tensile model obtained in step S6 and step S7, the plastic deformation mechanism of the refractory CuNb amorphous alloy and the influence mechanism of component distribution on the tensile deformation of the refractory CuNb amorphous alloy can be analyzed.

[0051] The above shows and describes the basic principles, main features and advantages of the present invention. Those skilled in the art should understand that the present invention is not limited to the above embodiments, and the above embodiments and descriptions are only for explaining the principles of the present invention. Without departing from the spirit and scope of the present invention, the present invention may have various changes and improvements, and these changes and improvements all fall within the scope of the present invention to be protected.

Claims

1. A molecular dynamics simulation method for tensile testing of heterogeneous component refractory CuNb amorphous alloys, characterized in that: The following steps are involved: S1: establishing multiple CuNb crystal alloy models in Atomsk software, wherein Cu atoms and Nb atoms are evenly distributed in the CuNb crystal alloy models, and the ratio of Cu atoms to Nb atoms in each CuNb crystal alloy model is different; S2: EAM potential function is used to describe the atomic interaction between Cu and Nb; S3: Using lammps software, the rapid heating and cooling process of the CuNb crystal alloy model is simulated to obtain multiple CuNb amorphous alloy models with different atomic proportions, and the atomic coordinates are output; S4: using the cut command of the Atomsk software, the CuNb amorphous alloy models with different atomic ratios obtained in step S3 are cut and combined to prepare a series of CuNb amorphous alloy tensile models with heterogeneous components; S5: using lammps software, performing a tensile simulation on the CuNb amorphous alloy tensile model obtained in step S4, and outputting atomic information under different strains; S6: The atomic information under different strains obtained in step S5 is visualized by Ovito software, and the deformation morphology, strain cloud map and stress cloud map of the CuNb amorphous alloy tensile model under different strains are output; S7: Using the atomic information obtained in step S5, the distribution of atomic clusters in the CuNb amorphous alloy tensile model is visualized; S8: The deformation morphology, strain cloud map, stress cloud map and cluster distribution of the CuNb amorphous alloy tensile model under different strains obtained through steps S6 and S7 reveal the plastic deformation mechanism of the refractory CuNb amorphous alloy and the influence mechanism of component distribution on the tensile deformation of the refractory CuNb amorphous alloy.

2. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: In step S1, the CuNb crystal alloy model is established by the following steps: S101, construct a face-centered cubic lattice type Cu unit cell using the create command, set the lattice orientation to x=[100], y=[010], z=[001], and the lattice constant to 0.3615 nm; S102, taking the Cu unit cell as the smallest unit, periodically replicate it along the x, y, and z directions using the duplicate command to obtain a single crystal Cu model; S103, randomly selecting Cu atoms in the single crystal Cu model by using the select command, and then using the substitute command to replace the selected Cu atoms with Nb atoms, thereby obtaining a CuNb crystal alloy model with a specific atomic ratio and uniform atomic distribution.

3. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 2, characterized in that: The size of the single crystal Cu model is set to be larger than that of the CuNb amorphous alloy tensile model.

4. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: In step S3, a rapid heating and cooling process simulation of a CuNb crystal alloy model is established by the following steps: S301, rapid heating process simulation: set the boundary conditions in the x, y, and z directions to periodic boundary conditions, adopt the NPT ensemble, set the time step to 2 fs, and the initial temperature of the system to 0K; use the fix command to quickly heat the CuNb crystal alloy model to 3000K, and relax at a constant temperature for 1000 ps at 3000K and NPT ensemble to obtain a steady-state CuNb amorphous alloy; S302, rapidly cooling the CuNb amorphous alloy to a stretching simulation temperature to obtain a CuNb amorphous alloy model with a specific composition at the stretching simulation temperature.

5. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 4, characterized in that: The heating rate of rapid heating and the cooling rate of rapid cooling were both set to 1×10^12 K / s.

6. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: In step S4, the shearing and assembly of the CuNb amorphous alloy model is completed by the following steps: S401, cutting the CuNb amorphous alloy model by using the cut command of the atomsk software to obtain a plurality of CuNb amorphous alloy units with the same size and different atomic ratios; S402, by using the merge command, multiple CuNb amorphous alloy units with different atomic ratios are combined in a specific order to form a series of CuNb amorphous alloy tensile models with heterogeneous component distribution.

7. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: Before the stretching simulation, the internal stress caused by the modeling process in step S4 is relieved by a heat treatment process. Specifically, the CuNb amorphous alloy stretching model is relaxed for 200 ps in the NPT ensemble and at a temperature of 400 K, then cooled to the stretching simulation temperature, and then relaxed for another 200 ps.

8. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: When the CuNb amorphous alloy tensile model is stretched, the boundary conditions in the x and y directions are set as periodic boundary conditions, the boundary conditions in the z direction are set as free boundary conditions, the stretching direction is the x direction, and the stretching rate is set to 5×10^8 s -1 During stretching, the stress in the y direction is set to zero, so that the CuNb amorphous alloy stretching model maintains a uniaxial stress state.

9. The molecular dynamics simulation method for tensile testing of a heterogeneous component refractory CuNb amorphous alloy according to claim 1, characterized in that: In step S7, a method for identifying atomic clusters of CuNb amorphous alloy is established, comprising the following steps: S701, define the cutoff radius cutoff in OVITO software; S702, calling the built-in function CutoffNeighborFinder of the OVITO software, constructing a neighbor atom list for each atom in the CuNb amorphous alloy tensile model according to the cutoff radius set in step S701, and establishing a new one-dimensional array Cu_Nb_rich, where if the atom belongs to a Cu-rich cluster, it is represented by 1, if it belongs to a Nb-rich cluster, it is represented by 2, and other clusters are represented by 0; S703, through a for loop, traverse all atoms, count the number of Cu atoms (Cu_number), the number of Nb atoms (Nb_number), and the total number of neighbors (neigh_number) in all neighbor atom lists. Then calculate the proportion of Cu atoms (Cu_ratio) and the proportion of Nb atoms (Nb_ratio) within the cutoff radius of the atom. If the proportion of Cu atoms exceeds 60%, the atom belongs to a Cu-rich cluster. If the proportion of Cu atoms is less than 40%, the atom belongs to a Nb-rich cluster. Other proportions belong to other clusters. According to the type of cluster to which the atom belongs, add the information to the one-dimensional array Cu_Nb_rich defined in S702; S704, calling the OVITO library function create_user_particle_property, mapping the calculated one-dimensional array Cu_Nb_rich result to each atom one by one, using the color command to color the atoms according to the cluster type, and completing the identification and visualization process of the atomic clusters in the refractory CuNb amorphous alloy.

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