Method for determining gene sequence and performance of metal material alloy

Abstract

The invention discloses a method for determining the alloy gene sequence and performance of a metal material, which comprises the following steps of: constructing a basic atomic group sequence, a characteristic atom sequence and a characteristic crystal sequence of an alloy system, determining basic information of the alloy gene sequence, and calculating the change of alloy gene concentration along with component components. Calculating physical property information such as electronic structures, binding energy and lattice constants of alloy genes in the alloy system; according to the determined physical property information of the alloy gene sequence, a holographic information database of the alloy gene is constructed, and the structure and performance of the alloy are clarified. According to a small amount of experimental data, on the basis of a systematic alloy scientific theory, the physical property of an alloy gene is calculated on the basis of a numerical calculation method according to the concentration of the alloy gene and information of a gene sequence, so that the structure and the property of the alloy are predicted.

Description

Technical Field

[0001] The invention belongs to the technical field of alloy material design, and in particular relates to a method for determining a gene sequence and performance of a metal material alloy. Background Art

[0002] In the design and development of alloy materials, the traditional cooking method relies on a lot of experimental attempts and experience. This method is not only time-consuming and labor-intensive, but also inefficient. Studies have found that the properties and arrangement of atoms, including crystal structure and defects, determine the intrinsic properties of materials. Therefore, the crystal structure (including the atoms therein) contains information about the properties of materials. This study tends to regard atoms and their arrangement (including composition, crystal structure and defects) as the "genes" of materials. Similar to the gene sequence in organisms, alloy genes use "atomic clusters" instead of "unit cells" as the basic structural units in alloy systems. The sequence of its basic structural unit (material gene) carries key information that determines the structure and properties of alloys. The performance of alloys depends not only on its constituent elements, but also on its internal structure and atomic arrangement. However, how to flexibly construct the complex relationship between material performance and component composition based on the sequence information of the basic structural unit of the material, and accurately predict the performance of the material based on this, is a technical problem that needs to be solved urgently. Summary of the invention

[0003] The main purpose of the present invention is to provide a method for determining the gene sequence and performance of metal material alloys. The method is based on a small amount of experimental data, based on the system alloy science theory, and according to the concentration of the alloy gene and the gene sequence information, a numerical calculation method is used as the basis to calculate the physical properties of the alloy gene, thereby predicting the structure and properties of the alloy.

[0004] To this end, the method for determining the gene sequence and properties of a metal material alloy provided by the present invention comprises the following steps:

[0005] Step 1: Determine different lattice types according to the constituent elements of the binary alloy, and construct the basic atomic group sequence, characteristic atomic sequence and characteristic crystal sequence of the alloy system based on the system alloy science theory;

[0006] Step 2: Determine the basic information of the alloy gene sequence based on the property interaction equation of the binary alloy system in the system alloy science framework through a small amount of existing experimental data;

[0007] Step 3: According to the crystal structure data of various compounds in the alloy system, based on the double sublattice model, determine the position information of each atom in the sublattice, derive the formula of alloy gene concentration, and calculate the change of alloy gene concentration with component composition;

[0008] Step 4: Based on the basic information of the alloy gene sequence obtained in step 2 and the alloy gene concentration formula obtained in step 3, the physical property information such as the electronic structure, binding energy, and lattice constant of the alloy gene in the alloy system is calculated using the characteristic property addition law based on the system alloy science framework;

[0009] Step 5: Based on the physical property information of the alloy gene sequence, a holographic information database of the alloy gene is constructed to clarify the structure and performance of the alloy.

[0010] Specifically, when the metal material is an L12-Al3Li intermetallic compound, the basic atomic group sequence in step 1 includes the sequence and sequence Basic atomic group sequence and They are is the central atom, with i B atoms as the nearest neighbor, and (Ii) A atoms forming the basic cluster, where I is the coordination number, which can vary from 0 to 12. The characteristic atomic sequence includes the sequence and sequence Refers to atoms in an alloy with a specific chemical environment and electronic structure. Characteristic crystal sequences include the sequence and sequence It refers to a virtual crystal composed of these characteristic atoms with the same structure as the solid solution crystal, where A and B are Al and Li respectively.

[0011] Specifically, the experimental data in step 2 refers to the experimental values ​​of the heat of formation and lattice constants of several compounds or several disordered alloys. By analyzing the mutual correlation between energy and volume, a suitable interaction equation is selected from the nine equations to determine the information of its gene sequence, among which the initial characteristic crystal The properties of the pure metal itself.

[0012] Specifically, the crystal structure data of various compounds in step 3 are obtained through PDF-4+2009 software package or literature; the occupancy information of each atom in the sublattice of several types of intermetallic compounds is determined according to the sublattice model. For AB type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:1; for A3B type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:3; for AB3 type alloys, the ratio of the number of atoms in the two sublattices is determined to be 3:1.

[0013] Specifically, when the metal material is an L12-Al3Li intermetallic compound, the derivation process of the alloy gene concentration is:

[0014]

[0015] in, represent the concentrations of Al and Li genes, respectively, v(1) and v (2) are the position fractions of the first and second sublattices, respectively. They represent the probability of Al atoms occupying sublattices I and II respectively; represent the probability of Li atoms occupying sublattices I and II, respectively, and v (1) =3 / 4,v (2) =1 / 4, j changes from k to g, g and k are taken as follows:

[0016]

[0017] Specifically, in step 4, the electronic structure is changed from s c , p c , n f Composition, where s c , p c represents the number of covalent electrons in the s and p orbitals, respectively, and n c represents the sum of the number of covalent electrons, n f represents the sum of the number of free electrons, n t represents the total number of valence electrons; a represents the lattice constant, and E represents the binding energy.

[0018] Compared with the prior art, the advantages of the present invention are: based on a small amount of experimental data, the relationship between the structure and performance of alloy materials is predicted from the atomic and electronic levels based on numerical calculation methods, and the relationship between various properties (lattice constant, binding energy, electronic structure) and composition can be arbitrarily constructed, providing scientific theoretical guidance for the composition design and performance optimization of alloy materials. BRIEF DESCRIPTION OF THE DRAWINGS

[0019] In order to more clearly illustrate the technical solutions in the embodiments of the present invention, the following briefly introduces the drawings required for use in the description of the embodiments. Obviously, the drawings described below are only some embodiments of the present invention. For ordinary technicians in this field, other drawings can be obtained based on these drawings without creative work.

[0020] Figure 1 These are three structural unit sequences (basic cluster sequence, characteristic atomic sequence and characteristic crystal sequence) of the FCC structure in the Al-Li system provided by the embodiments of the present invention;

[0021] Figure 2 is the alloy gene concentration of the L12-Al3Li ordered alloy provided in the embodiment of the present invention and At the maximum order s max Following component changes. DETAILED DESCRIPTION

[0022] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0023] A method for determining the gene sequence and properties of a metal material alloy comprises the following steps:

[0024] Step 1: Determine different lattice types according to the constituent elements of the binary alloy, and construct the basic atomic group B sequence, characteristic atomic A sequence and characteristic crystal C sequence of the alloy system based on the system alloy science theory; wherein,

[0025] (1) Basic atomic groups The sequence is composed of the central characteristic atom and the nearest neighbor coordination atoms. The information carried by the basic atomic group is the basic information that determines the properties of the alloy;

[0026] (2) Al and Li are the central atoms, respectively, and the nearest neighbor coordination is i Li atoms, and (Ii) Al atoms constitute the basic cluster, I is the coordination number, and the coordination number is different for different lattice types, for example, FCC, I = 12; i can vary from 0 to 12;

[0027] (3) Characteristic atoms The sequence refers to the atoms in the alloy with a specific chemical environment and electronic structure, while the characteristic crystal The sequence refers to a virtual crystal composed of these characteristic atoms with the same structure as the solid solution crystal;

[0028] Step 2: Determine the basic information of the alloy gene sequence based on the property interaction equation of the binary alloy system in the system alloy science framework through a small amount of experimental data;

[0029] (1) A small amount of experimental data refers to the experimental values ​​of the heat of formation and lattice constants of some compounds or some disordered alloys;

[0030] (2) Select appropriate property equations (energy, volume, etc.) as interaction equations to determine the basic information of the alloy gene sequence;

[0031] (3) Alloy gene is a characteristic atom that carries the basic information of alloy structure and properties (lattice constant, binding energy, electronic structure). It exists in the center of the basic coordination atom group and is a basic unit for controlling the properties of the alloy. The characteristic atom brings together the characteristics of the basic coordination atom group and the characteristic crystal.

[0032] Step 3: According to the crystal structure data of various compounds in the alloy system, based on the double sublattice model, determine the position information of each atom in the sublattice, derive the formula of alloy gene concentration, and calculate the change of alloy gene concentration with component composition; wherein,

[0033] The crystal structure data of various compounds can be obtained through the PDF-4+2009 software package or literature. The sublattice position information of each atom in several types of intermetallic compounds is determined according to the sublattice model. For AB type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:1; for A3B type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:3; for AB3 type alloys, the ratio of the number of atoms in the two sublattices is determined to be 3:1.

[0034] Step 4: Based on the basic information of the alloy gene sequence obtained in step 2 and the alloy gene concentration formula obtained in step 3, the physical property information such as the electronic structure, binding energy, and lattice constant of the alloy gene in the alloy system is calculated using the characteristic property addition law based on the system alloy science framework; wherein,

[0035] The electronic structure is determined by c , p c , n f Composition, where s c , p c represents the number of covalent electrons in the s and p orbitals, respectively, and n c represents the sum of the number of covalent electrons, n f represents the sum of the number of free electrons, n t represents the total number of valence electrons; a represents the lattice constant (10 -1 nm), E represents the binding energy (kJ mol -1 ).

[0036] Step 5: Based on the physical property information of the alloy gene sequence, a holographic information database of the alloy gene is constructed to clarify the structure and performance of the alloy.

[0037] The present invention is based on only a small amount of experimental data and adopts numerical calculation methods as the basis to predict the relationship between the structure and performance of alloy materials from the atomic and electronic levels. It can arbitrarily construct the relationship between various properties (lattice constant, binding energy, electronic structure) and composition, and provide scientific theoretical guidance for the composition design and performance optimization of alloy materials.

[0038] Specific examples

[0039] In this embodiment, taking L12-Al3Li intermetallic compound as an example, a method for determining the gene sequence and performance of a metal material alloy is provided, comprising the following steps:

[0040] Step 1: The L12-Al3Li intermetallic compound is of FCC lattice type. Based on the systematic alloy science theory, the basic atomic group B sequence, characteristic atomic A sequence and characteristic crystal C sequence in the alloy system are constructed. Figure 1 As shown;

[0041] Step 2: FCC disordered Al (1-x) Li x The experimental lattice constants and binding energies of the alloys, based on the property interaction equations of binary alloy systems in the system alloy science framework, determine the basic information of the Al- and Li-gene sequences in the Al-Li alloys as shown in Tables 1 and 2;

[0042] Step 3: According to the crystal structure data of the L12-Al3Li intermetallic compound, based on the double sublattice model, the ratio of the number of atoms in the two sublattices is determined to be 1:3, and the formula for the alloy gene concentration is derived to calculate the change of the alloy gene concentration with the component composition. Figure 2 As shown;

[0043] Specifically, the formula for calculating the gene concentration of the L12-Al3Li ordered alloy is:

[0044]

[0045] in, represent the concentrations of Al and Li genes, respectively, v (1) and v (2) are the position fractions of the first and second sublattices, respectively. They represent the probability of Al atoms occupying sublattices I and II respectively; represent the probability of Li atoms occupying sublattices I and II, respectively, and v (1) =3 / 4,v (2) =1 / 4, j changes from k to g, g and k are taken as follows:

[0046]

[0047] Step 4: Based on the basic information of Al- and Li-gene sequences in the Al-Li alloy obtained in step 2 and the alloy gene concentration of the L12-Al3Li ordered alloy calculated in step 3 and At the maximum order s max Follow component x Li Based on the law of addition of characteristic properties in the system alloy science framework, the electronic structure, binding energy, lattice constant and other physical properties of the L12 type Al3Li alloy gene in the alloy system are calculated as shown in Table 3.

[0048] Step 5: Based on the physical property information of the alloy gene sequence, a holographic information database of the alloy gene is constructed as shown in Tables 1 to 3, which illustrates the structure and performance of the alloy. From this, the performance changes under different composition ratios of Al and Li in the Al-Li alloy can be calculated. For example, when x = 25 at% Li, the calculated electronic structure of the L12-Al3Li intermetallic compound is: s c 0.4945 p c 1.4795 n f 0.5260 , a=4.0352,E c =288.1168.

[0049] Table 1 Electronic structure and properties of Al-alloy genes in Al-Li alloys

[0050]

[0051] Table 2 Electronic structure and properties of Li-alloying genes in Al-Li alloys

[0052]

[0053] Table 3 Electronic structure and properties of FCC L12 type Al3Li ordered alloy

[0054]

[0055] The above embodiments are merely examples for clearly illustrating the present invention, and are not intended to limit the implementation methods. For those skilled in the art, other different forms of changes or modifications can be made based on the above description. It is not necessary and impossible to list all the embodiments here. The obvious changes or modifications derived therefrom are still within the scope of protection of the present invention.

Claims

1. A method for determining the gene sequence and properties of a metal material alloy, characterized in that: The steps include: Step 1: Determine different lattice types according to the constituent elements of the binary alloy, and construct the basic atomic group sequence, characteristic atomic sequence and characteristic crystal sequence of the alloy system based on the system alloy science theory; Step 2: Determine the basic information of the alloy gene sequence based on the property interaction equation of the binary alloy system in the system alloy science framework through a small amount of existing experimental data; Step 3: According to the crystal structure data of various compounds in the alloy system, based on the double sublattice model, determine the position information of each atom in the sublattice, derive the formula of alloy gene concentration, and calculate the change of alloy gene concentration with component composition; Step 4: Based on the basic information of the alloy gene sequence obtained in step 2 and the alloy gene concentration formula obtained in step 3, the physical property information such as the electronic structure, binding energy, and lattice constant of the alloy gene in the alloy system is calculated using the characteristic property addition law based on the system alloy science framework; Step 5: Based on the physical property information of the alloy gene sequence, a holographic information database of the alloy gene is constructed to clarify the structure and performance of the alloy.

2. The method according to claim 1, characterized in that: The experimental data in step 2 refers to the experimental values ​​of the heat of formation and lattice constant of several compounds or several disordered alloys. By analyzing the mutual correlation between energy and volume, the appropriate interaction equation is selected from the nine equations to determine the information of its gene sequence, among which the initial characteristic crystal The properties of the pure metal itself.

3. The method according to claim 1, characterized in that: In step 3, the crystal structure data of various compounds are obtained through PDF-4+2009 software package or literature data; the occupancy information of each atom in the sublattice of several types of intermetallic compounds is determined according to the sublattice model. For AB type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:1; for A3B type alloys, the ratio of the number of atoms in the two sublattices is determined to be 1:3; for AB3 type alloys, the ratio of the number of atoms in the two sublattices is determined to be 3:

1.

4. The method according to claim 1, characterized in that: In step 4, the electronic structure is changed from s c , p c , n f Composition, where s c , p c represents the number of covalent electrons in the s and p orbitals, respectively, and n c represents the sum of the number of covalent electrons, n f represents the sum of the number of free electrons, n t represents the total number of valence electrons; a represents the lattice constant, and E represents the binding energy.

5. The method according to any one of claims 1 to 4, characterized in that: When the metal material is an L12-Al3Li intermetallic compound, the basic atomic group sequence in step 1 includes the sequence and sequence Basic atomic group sequence and They are respectively is the central atom, with i B atoms as the nearest neighbor, and (Ii) A atoms forming the basic cluster, where I is the coordination number, which can vary from 0 to 12. The characteristic atomic sequence includes the sequence and sequence Refers to atoms in an alloy with a specific chemical environment and electronic structure. Characteristic crystal sequences include the sequence and sequence It refers to a virtual crystal composed of these characteristic atoms with the same structure as the solid solution crystal, where A and B are Al and Li respectively.

6. The method according to claim 5, characterized in that: The calculation formula of L12-Al3Li alloy gene concentration is: in, represent the concentrations of Al and Li genes, respectively, v (1) and v (2) are the position fractions of the first and second sublattices, respectively. They represent the probability of Al atoms occupying sublattices I and II respectively; represent the probability of Li atoms occupying sublattices I and II, respectively, and v (1) =3 / 4,v (2) =1 / 4, j changes from k to g, g and k are taken as follows:

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