Multi-component alloy design method

Abstract

The invention discloses a multi-component alloy design method. The method comprises the following steps: 1, constructing an FCC (Fluid Catalytic Cracking) structure unit cell of any metal; 2, replacing metal elements in the FCC structure unit cells to form a multi-element alloy with regularly arranged metal elements; and thirdly, the metal elements in the multi-element alloy with the regularly-arranged metal elements are randomly arranged, and the multi-element alloy with the randomly-distributed metal elements and an atomic distribution diagram are obtained. According to the method, a pure metal structure with a certain lattice constant is constructed, a multi-element alloy structure is obtained by changing structural parameters, a structural design method from pure metal to multi-element alloy is explored, a new thought is provided for novel alloy material design, and mature theories and models are provided for production and application.

Description

Technical Field

[0001] The invention belongs to the technical field of multi-element alloy design, and in particular relates to a multi-element alloy design method. Background Art

[0002] Generally speaking, alloys, as a material, are widely used in industrial production and daily life. Since other metals or non-metallic elements are added to metals, the lattice structure of the alloy is more complex and there are more dislocations within the crystal. Therefore, the alloy has higher strength and can be used to manufacture high-strength structural materials. It can also make the alloy have better corrosion resistance in different chemical environments, which has important applications in the manufacture of durable parts and machines.

[0003] In the process of metal alloying, the composition of the alloy can be adjusted as needed. The preparation process of the alloy and the selection of material composition have a very important influence on the material properties in different application fields. Due to the diversity of element types and different component contents, it is difficult to find the optimal alloy, so computational simulation methods are needed to test the performance of the alloy, and the first step of computational simulation is to construct the alloy structure. Summary of the invention

[0004] The technical problem to be solved by the present invention is to provide a multi-component alloy design method in view of the deficiencies in the above-mentioned prior art. By constructing a pure metal structure with a certain lattice constant and obtaining a multi-component alloy structure by changing the structural parameters, a structural design method from pure metal to multi-component alloy is explored, which provides new ideas for the design of new alloy materials and provides mature theories and models for production applications.

[0005] In order to solve the above technical problems, the technical solution adopted by the present invention is: a multi-element alloy design method, characterized in that the method comprises the following steps:

[0006] Step 1: Construct the FCC structure unit cell of any metal;

[0007] Step 2: Replace the metal elements in the FCC structure unit cell to form a multi-element alloy with a regular arrangement of metal elements;

[0008] Step 3: randomly arrange the metal elements in the multi-component alloy with regularly arranged metal elements to obtain the multi-component alloy with randomly distributed metal elements and an atomic distribution map.

[0009] The above-mentioned multi-element alloy design method is characterized in that: in step 1, when constructing the FCC structure unit cell of any metal, it is necessary to determine the required lattice constant, and the number of atoms in the constructed FCC structure unit cell of any metal is also determined accordingly.

[0010] The above-mentioned multi-element alloy design method is characterized in that: in step 2, the metal elements constituting the multi-element alloy are replaced by the metal in the FCC structure unit cell of any metal constructed in step 1 to form a multi-element alloy with a regular arrangement of metal elements.

[0011] The beneficial effects of the present invention are that a pure metal structure with a certain lattice constant is constructed, and a multi-component alloy structure is obtained by changing the structural parameters, thereby exploring a structural design method from pure metal to multi-component alloy, providing new ideas for the design of new alloy materials, and providing mature theories and models for production applications.

[0012] The technical solution of the present invention is further described in detail below through the accompanying drawings and embodiments. BRIEF DESCRIPTION OF THE DRAWINGS

[0013] Figure 1 The figure is a flowchart of the method of the present invention.

[0014] Figure 2 It is a schematic diagram of the structure of a multi-element alloy with regularly arranged metal elements of the present invention.

[0015] Figure 3 It is a schematic diagram of the structure of a multi-element alloy with randomly distributed metal elements of the present invention. DETAILED DESCRIPTION

[0016] like Figure 1 , Figure 2 and Figure 3 A multi-element alloy design method is shown, the method comprising the following steps:

[0017] Step 1: Construct the FCC structure unit cell of any metal;

[0018] Step 2: Replace the metal elements in the FCC structure unit cell to form a multi-element alloy with a regular arrangement of metal elements;

[0019] Step 3: randomly arrange the metal elements in the multi-component alloy with regularly arranged metal elements to obtain the multi-component alloy with randomly distributed metal elements and an atomic distribution map.

[0020] The present invention constructs a pure metal structure with a certain lattice constant through molecular dynamics modeling, obtains a multi-component alloy structure by changing the structural parameters, explores a structural design method from pure metal to multi-component alloy, provides new ideas for the design of new alloy materials, and provides mature theories and models for production applications.

[0021] In this embodiment, in step 1, a FCC structure unit cell of any metal element with a desired lattice constant is constructed by molecular dynamics Lammps. After the lattice constant and the metal element are determined, the number of atoms of the FCC structure unit cell is also determined accordingly. In this embodiment, a lattice constant of The FCC (face-centered cubic) high entropy alloy FeNiCrCoCu is first constructed with a lattice constant of The FCC of any metal element. Then the constructed lattice constant is Import the FCC file of any metal element into Ovito, and export the imported file in POSCAR File format. The specific steps are: File→Export File→Save type POSCAR File→Name "Pure Metal"→OK.

[0022] In step 2, the metal elements that constitute the multi-element alloy are replaced by the metals in the FCC structure unit cell of any metal constructed in step 1 to form a multi-element alloy with a regular arrangement of metal elements. Open and edit the file named "Pure Metal" POSCAR File format, modify the information in lines 6 and 7, and modify line 6 to Fe Ni Cr Co Cu, indicating that this structure includes five elements. The seventh line is modified to 1200012000120001200012000, indicating that the number of atoms of the above five types is 12,000. If the proportions of the five elements are different, modify the data in line 7, as long as the total number of atoms adds up to the original total (here is 60,000). Save the above modified file and import it into Ovito.

[0023] In step three, export the file imported in step two in LAMMPSData File format. The specific steps are: File→Export File→Save type LAMMPSData File→Name "Five-element alloy"→OK; then create a new Microsoft Excel worksheet, import the file named "Five-element alloy" in LAMMPSData File format, and separate the imported data into columns. The specific steps are: select column A, Data→Separate columns→Select "Separator"→Select "Tab key" and space→General→Finish. Then select the column of data representing the atomic species for random distribution, select from the 20th row to the last row, copy and paste to any blank Excel position, generate a column of random numbers on the right side of the pasted column of data, and use the random number arrangement to shuffle the left column of data. The specific steps are: Sort→Expand selected area→Column I→OK. Replace the regularly arranged atomic species data with the randomly distributed data, save the Excel table in the original format, and the randomly distributed lattice constant is obtained. Finally, import the saved file into Ovito to see the atomic distribution map.

[0024] In this embodiment, in step 1, when constructing the FCC structure unit cell of any metal, it is necessary to determine the required lattice constant, and the number of atoms in the constructed FCC structure unit cell of any metal is also determined accordingly.

[0025] In this embodiment, in step 2, a multi-element alloy with regularly arranged metal elements is formed by replacing the metal in the FCC structure unit cell of any metal constructed in step 1 with the metal elements constituting the multi-element alloy.

[0026] The above description is only a preferred embodiment of the present invention and does not limit the present invention in any way. Any simple modification, change and equivalent structural change made to the above embodiment based on the technical essence of the present invention still falls within the protection scope of the technical solution of the present invention.

Claims

1. A multi-element alloy design method, characterized in that: The method comprises the following steps: Step 1: Construct the FCC structure unit cell of any metal; Step 2: Replace the metal elements in the FCC structure unit cell to form a multi-element alloy with a regular arrangement of metal elements; Step 3: randomly arrange the metal elements in the multi-component alloy with regularly arranged metal elements to obtain the multi-component alloy with randomly distributed metal elements and an atomic distribution map.

2. A multi-element alloy design method according to claim 1, characterized in that: In step 1, when constructing the FCC structure unit cell of any metal, it is necessary to determine the required lattice constant, and the number of atoms in the constructed FCC structure unit cell of any metal is also determined accordingly.

3. A multi-element alloy design method according to claim 1, characterized in that: In step 2, a multi-component alloy with regularly arranged metal elements is formed by replacing the metal in the FCC structure unit cell of any metal constructed in step 1 with the metal elements constituting the multi-component alloy.

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