Method for designing mechanical properties of alloy based on 16 atomic clusters of aluminum-white-copper industrial alloy

Abstract

The invention provides a method for designing the mechanical property of an alloy based on an aluminum white copper industrial alloy 16 atomic cluster, and belongs to the technical field of alloy material calculation and design. Alloying elements of an aluminum-white-copper industrial alloy system are classified for the first time, and the alloying elements in aluminum-white-copper components are refined and classified into gamma-phase solid solution elements (Cu-like elements); a gamma '-phase Al element; and a gamma'-phase Ni element. And a 16-atomic cluster type of the aluminum-white copper alloy is established. Through the 16 atomic cluster type of the aluminum white copper alloy, the predicted value of the phase volume fraction and the elastic modulus of the alloy is obtained. And compared with the elasticity modulus of the alloy, the predicted value of the elasticity modulus is very close to the elasticity modulus of the existing service industrial alloy. According to the method, the elasticity modulus of a series of components designed by 16 atomic clusters of the aluminum white copper industrial alloy is close to a design value after experimental verification, and the method is an important method for designing the components of the industrial alloy.

Description

Technical Field

[0001] The present invention belongs to the technical field of alloy material calculation and design, and relates to a method for designing the mechanical properties of an alloy based on a 16-atomic cluster formula of an aluminum nickel white copper (Cu-Ni-Al) industrial alloy. This method describes the chemical short-range order structure in the γ-phase and γ'-phase solid solutions of the aluminum nickel white copper alloy through a 16-atomic cluster formula, and realizes multi-scale calculations from the micro (atomic level) to the macro (phase structure) layer by layer. Background Art

[0002] With the continuous development of the deep-sea economy, the environment in which deep-sea equipment serves is becoming more and more complex, and more stringent requirements are put forward for the properties of marine corrosion-resistant, oil-resistant, and pressure-resistant alloys. At present, there are only 6 typical grades of aluminum nickel white copper (Cu-Ni-Al) industrial alloys, namely BAl6-1.5 and BAl13-3 in China and Russia; alloy grades C72400 and C72420 in the United States; the commercial alloy Hiduron130 derived from C72400 and the commercial alloy Marinel220 derived from C72420 developed by Langley Company in the United Kingdom. As is well known, industrial alloys are often based on solid solutions. However, due to the influence of various factors such as the complex multi-component composition, duplex structure characteristics, and heat treatment system of aluminum nickel white copper alloys, and the lack of a chemical short-range order structure model in the solid solution, the design principle of the composition of such alloys cannot be understood, the mechanical properties of the alloy such as the elastic modulus cannot be obtained, excellent alloy compositions cannot be quickly screened out, and the iteration and update of aluminum nickel white copper industrial alloys cannot be accelerated.

[0003] Through practice testing and development, industrial alloys have special composition standards, specific alloying elements, control of trace alloying elements, heat treatment systems, etc., which ensure the smooth progress of material properties, microstructure states, processing technologies, preparation technologies, etc. To improve the comprehensive properties of alloys, various types of alloying elements are usually added to the alloy system. However, the addition of alloying elements has a certain degree of blindness and complexity, lacking mature composition design theory guidance. Therefore, understanding the composition design principles of industrial alloys is an effective way to accelerate alloy design. To solve this problem, based on the alloy compositions with excellent mechanical, physical, and chemical properties, people have summarized many valuable macroscopic material composition design methods. Existing material design theories include the Hume-Rothery rule, electron theory, equivalent method, computer simulation method, etc. The Hume-Rothery rule mainly studies the solid solubility of alloys, considering factors such as atomic size difference, electronegativity difference, relative valence electrons, etc., and proposes the component addition principle for solid solution alloys, which is mainly applicable to the composition design of binary solid solution alloys. The electron theory method considers the influence of electrons on the structural stability. Based on this electron theory, it mainly includes the d electron orbital theory and the electron concentration method, and establishes a design method for correlating alloy composition design and properties, which is mainly used for the composition design of a class of materials where the electron concentration determines the alloy stability, such as quasicrystals. The computer simulation method refers to performing simulation calculations separately from the electronic level, atomic level, microscopic and macroscopic levels, taking the density function, atomic potential field, types and contents of alloying elements, phase transformation temperature, etc. as parameters, and obtaining optimized alloy compositions and properties through computer program calculation and screening. In fact, for multi-component and multi-phase industrial alloys based on solid solutions, their composition design principles should originate from the understanding of the solid solution structure. And the solid solution has a chemical short-range order as its structural feature, with both order and disorder. The high-quality composition of industrial alloys must be reflected in this short-range order structure. There is an urgent need in the academic and industrial circles for a structural model for the chemical short-range order of industrial alloy solid solutions to realize industrial alloy composition design, adjust the proportion and composition of phases in the alloy, and obtain important mechanical properties of the alloy such as elastic modulus.

[0004] The elastic modulus refers to the ability of an object or substance to resist elastic deformation, which is mainly affected by a series of internal and external factors such as the composition of the material, crystal lattice, grain size, phase structure, heat treatment system, processing method, etc. Commonly used elastic modulus calculation methods include the geometric method, empirical formula method, and microscopic simulation method. Among them, the geometric calculation method of elastic modulus refers to calculating the elastic modulus of the precipitated phase and the matrix phase in the alloy and then superimposing them. When the two phases are considered to be in a series relationship: E0 = E1V1 + E2V2; when the two phases are considered to be in a parallel relationship Among them, E1, E2, and E0 are the elastic moduli of phase 1, phase 2, and the alloy respectively, V1 and V2 are the volume fractions of the corresponding alloy phases, and V1 + V2 = 1. The empirical formula method is to establish an empirical calculation formula for the elastic modulus of a specific alloy system through a regression equation for a large amount of experimental data. Although this method has high accuracy, it has a long implementation period, high cost, and the obtained empirical formula is only valid for a certain specific alloy, and it cannot explain the influence of alloying elements on the alloy elastic modulus. The microscopic simulation method includes finite element simulation and first-principles calculation methods. Such methods can well describe the properties of atoms or molecules of materials from the levels of atoms, molecules, dislocations, phases, and grain boundaries. However, due to the complex microstructure state and composition distribution of actual materials, when performing cross-scale simulations, the macroscopic mechanical properties of materials such as elastic properties often cannot be well reflected from the composition of the materials, and the above methods lack actual factors such as material composition, microstructure, and heat treatment, resulting in the inability to directly obtain the mechanical properties of materials from the alloy composition of the materials. The composition of the aluminum white copper (Cu-Ni-Al) industrial alloy is very complex, and its composition range is Ni: 6.5wt.% - 25.0wt.%, Al: 1.0wt.% - 3.0wt.%, Fe: 1.0wt.% - 2.0wt.%, Mn: 1.0wt.% - 5.0wt.%, Nb: 1.0wt.% - 2.0wt.%, Cr: 0.1wt.% - 1.5wt.%, Si: 0.1wt.% - 0.5wt.%, Cu: the balance. The alloy microstructure feature is the γ phase based on the face-centered cubic Cu solid solution and the γ' phase coherently precipitated on the γ phase, where the chemical formula of the γ' phase is Ni3Al. The matching of the γ phase and the γ' phase makes the internal microstructure of the alloy stable, with excellent corrosion resistance, high toughness, and wear resistance, hydrogen embrittlement resistance, and stress corrosion resistance. For such industrial alloys, the microstructure and properties are extremely stable, with an elastic modulus as high as 155 GPa and a strength exceeding 900 MPa. It is a widely used grade alloy as a structural material in the fields of current ocean ships and deep-sea oilfield equipment under high-strength, high-pressure, and oil-resistant environments, with a service life of up to 20 years. For the above industrial alloys, the final heat treatment system of the materials is close to 500 °C. Under this system, the γ phase and the γ' phase in the alloy must correspond to the chemical short-range order structure in the solid solution. Currently, there is a lack of a basic structure - the chemical short-range order structure in the solid solution that describes the properties of the aluminum white copper alloy materials from the root. The present invention proposes a brand-new alloy design method that can directly obtain the calculation method of the alloy elastic modulus based on the 16-atom cluster formula of the aluminum white copper (Cu-Ni-Al) industrial alloy.

[0005] In the invention of CN115641929A, Central South University proposed a method of constructing a special quasi-random structure of solid solution in an alloy using a Monte Carlo model, calculating the variation of the thermal expansion coefficient of each constituent phase of the alloy with temperature by the quasi-harmonic approximation method, obtaining the phase volume fraction-temperature relationship by the CALPHAD method, and finally calculating the elastic modulus of each constituent phase by the first-principles method and obtaining the elastic modulus of the multi-element and multi-phase alloy through numerical processing. Due to the complex composition and special preparation process of industrial components, for any new system of two-phase and multi-phase alloys, the element distribution and phase volume fraction obtained by theoretical calculation through the CALPHAD method involve too many thermodynamic parameters, require the operator to have a professional theoretical basis, and the cost and time cycle are relatively long, which is not suitable for large-scale production by enterprises.

[0006] In the invention of CN110210103B, Beijing University of Technology obtained the physical parameters required for finite element simulation through simulation, high-throughput calculation, and first-principles calculation at the nanoscale. Then, the material organization structure was introduced through focused ion beam experiments and image processing, and finally, mechanical property parameters such as the elastic modulus of the material were obtained. This method is costly by constructing a thermodynamic calculation model, a microscopic molecular dynamics crystal model, and a three-dimensional finite element simulation geometric model of the real microstructure. It fails to describe the relationship among the material composition, heat treatment system, and microstructure, and it is difficult to effectively guide the alloy composition design and subsequent optimization process.

[0007] The key to calculating the elastic modulus of an alloy by the above methods is to obtain the volume fraction and elastic modulus of the precipitated phases in the alloy. However, in actual alloy materials, the composition and volume fraction of each phase are affected by factors such as the alloy composition, solid solubility, heat treatment temperature, and phase structure, and it is difficult to accurately quantify them. Currently, through existing means such as SEM and TEM, the two-dimensional microstructure morphology in a limited area of the alloy and the volume fraction statistics of the phases in the two-phase alloy are difficult to obtain representative data. Summary of the Invention

[0008] Aiming at the problems existing in the prior art, the present invention provides a method for designing the mechanical properties of an alloy based on the 16-atomic cluster formula of a cupronickel (Cu-Ni-Al) industrial alloy. The purpose is to solve the problem of the design of cupronickel industrial alloy materials and realize the direct acquisition of the mechanical properties of the alloy from the alloy composition. The present invention obtains the volume fraction and elastic modulus of the γ phase and γ' phase in the cupronickel alloy through the 16-atomic cluster formula of the cupronickel industrial alloy, and calculates the elastic modulus of the alloy. Using the 16-atomic cluster formula, the calculated elastic modulus of the existing cupronickel industrial alloy is very close to the elastic modulus of the alloy. It is a method for designing the composition of cupronickel industrial alloy materials and has broad application prospects.

[0009] To achieve the above object, the technical solution adopted by the present invention is as follows:

[0010] A method for designing the mechanical properties of an alloy based on the 16-atomic cluster of an aluminum-nickel-bronze (Cu-Ni-Al) industrial alloy. In this method, the main elements of the aluminum-nickel-bronze alloy composition are Cu, Ni, Al, and alloying elements such as Fe, Mn, Nb, Cr, and Si. Their mass percentages are Ni: 6.5 wt.% - 25.0 wt.%, Al: 1.0 wt.% - 3.0 wt.%, Fe: 1.0 wt.% - 2.0 wt.%, Mn: 1.0 wt.% - 5.0 wt.%, Nb: 1.0 wt.% - 2.0 wt.%, Cr: 0.1 wt.% - 1.5 wt.%, Si: 0.1 wt.% - 0.5 wt.%. The full text of the present invention is based on the atomic percentage (at.%) composition, establishes the 16-atomic cluster of the aluminum-nickel-bronze industrial alloy, obtains the volume fractions of the γ-phase and γ'-phase, and the phase elastic moduli, and then calculates the elastic modulus of the industrial alloy.

[0011] First, according to the microstructural characteristics of the γ-phase (Cu-based solid solution) and γ'-phase (Ni3Al-based solid solution) of the aluminum-nickel-bronze (Cu-Ni-Al) industrial alloy, for the first time, the alloying elements of the aluminum-nickel-bronze industrial alloy system are divided into three types of elements: γ-phase-like Cu elements: Cu, Ni, Al, Mg, Mn; γ'-phase-like Ni elements: Ni, Fe, Cu; γ'-phase-like Al elements: Al, Nb, Si, Cr, Mn, Fe. It is determined that at atomic fraction (at.%), the distribution ratios of Mn in the γ-phase-like Cu elements and γ'-phase-like Al elements are 6 / 7 and 1 / 7, and the distribution ratio of Fe in the γ'-phase-like Ni elements and γ'-phase-like Al elements is 1 / 2.

[0012] Then, through the cluster plus connecting atom model, the γ-phase with the FCC structure and the γ'-phase with the L12 structure of the aluminum-nickel-bronze industrial alloy are expressed as 16-atomic clusters carrying the chemical short-range order structure information of the γ-phase and γ'-phase. Through the 16-atomic cluster, the composition (at.%) of the alloy can be simplified to 16 atoms, which is composed of the 16-atomic clusters of the γ-phase and γ'-phase and their contents. Among them, the content (1 - x) of the 16-atomic cluster of the γ-phase and the content (x) of the 16-atomic cluster of the γ'-phase are respectively equivalent to the content of the γ-phase and the γ'-phase, and the contents of the γ-phase and the γ'-phase are respectively equal to the sum of the element contents (at.%) contained in the γ-phase and the γ'-phase. Traditionally, the chemical formula of the γ'-phase is Ni3Al, and it is considered that the contents of Ni and Al elements and the Ni / Al atomic ratio of 3 control the formation of the γ'-phase, that is, when the Ni / Al atomic ratio of the Ni and Al contents deviates from 3, there is an excess of Ni element (the Ni / Al atomic ratio of the Ni and Al contents is greater than 3) or an excess of Al element, which determines whether the 16-atomic cluster of the γ-phase contains Cu or Ni. According to the classification results of the three types of elements: γ-phase-like Cu elements, γ'-phase-like Ni elements, and γ'-phase-like Al elements in the aluminum-nickel-bronze alloy, the 16-atomic cluster of the γ-phase is expressed as {(Cu, Ni, Al, Mg, Mn)16} 1-x ; The 16-atom cluster of the γ' phase is represented as {{(Al, Nb, Si, Cr, Mn, Fe)4(Ni, Fe, Cu) 12 )} 16} x . In the aluminum-nickel-bronze alloy, Cu is the main element, and the Ni-like elements in the γ' phase are Ni, Fe, and Cu. If the content of the Ni-like elements in the γ' phase of the aluminum-nickel-bronze alloy is directly calculated without considering the Cu element, then the Ni-like elements in the γ' phase of the aluminum-nickel-bronze alloy are always in excess, which does not conform to the actual situation. Therefore, it is necessary to determine the ratio of the Ni-like elements (excluding Cu) required for the formation of the γ' phase in the aluminum-nickel-bronze alloy: the Cu element in the Ni-like elements of the γ' phase: the content ratio of the Al-like elements in the γ' phase, and then determine the 16-atom cluster formula of the γ' phase of the aluminum-nickel-bronze alloy. Since the final heat treatment system of the aluminum-nickel-bronze industrial alloy is about 500 °C. According to the present invention, at the aging temperature of 500 °C, the γ' phase composition of the Cu-Ni-Al ternary alloy (Cu > 60 at.%) is Cu 25 Ni 50 Al 25 (at.%), and the 16-atom cluster formula of the γ' phase is determined to be {Al4Ni8Cu4}. According to the 16-atom cluster formula of the γ' phase, the ratio of the Al-like elements in the γ' phase of the aluminum-nickel-bronze alloy: the Ni-like elements (excluding Cu) in the γ' phase: the Cu content in the Ni-like elements of the γ' phase = 1:2:1. Thus, the atomic ratio of the Ni-like elements (excluding Cu) to the Al-like elements in the γ' phase is proposed to be 2, which determines the formation of the γ' phase of the aluminum-nickel-bronze alloy.

[0013] Secondly, according to the ratio of the Al-like elements in the γ' phase of the aluminum-nickel-bronze alloy: the Ni-like elements (excluding Cu) in the γ' phase: the Cu content in the Ni-like elements of the γ' phase = 1:2:1. It is obtained that at the atomic fraction (at.%) of the alloy composition, the content of the 16-atom cluster formula of the γ phase and the γ' phase (i.e., the phase content) is related to the ratio 2 of the content of the Ni-like elements (excluding Cu) and the Al-like elements in the γ' phase:

[0014] The volume fractions of the γ-phase and γ'-phase and the elastic moduli of the phases are the key factors affecting the elastic modulus of the alloy. Since the misfit degree between the γ-phase and γ'-phase is very small, it can be considered that the content of the γ-phase (equal to 1 - x of the 16-atomic cluster formula content of the γ-phase) and the content of the γ'-phase (equal to x of the 16-atomic cluster formula content of the γ'-phase) can be equal to the volume fractions of the γ-phase and γ'-phase. The elastic moduli of the γ-phase and γ'-phase are directly proportional to the solid solution amounts (at.%) of each element in the 16-atomic clusters of the γ-phase and γ'-phase, and the elastic moduli of the γ-phase and γ'-phase are calculated. The calculated value of the alloy elastic modulus is equal to the sum of the elastic modulus of the γ-phase multiplied by the volume fraction of the γ-phase and the elastic modulus of the γ'-phase multiplied by the volume fraction of the γ'-phase. Finally, through the 16-atomic cluster formula of the cupronickel alloy, the volume fractions and elastic moduli of the γ-phase and γ'-phase of 6 existing cupronickel industrial alloys are obtained, and the elastic modulus calculated from the 16-atomic cluster formula of the cupronickel alloy is calculated, and it is found that the calculated elastic modulus is very close to the actual elastic modulus of the alloy.

[0015] Specifically, it includes the following steps:

[0016] Step 1: Classify the elements of Cu, Ni, Al, Fe, Mn, Nb, Cr, and Si in the industrial cupronickel.

[0017] For the first time, based on the microstructural characteristics of the γ-phase (Cu-based solid solution) and γ'-phase (Ni3Al-based solid solution) in the cupronickel alloy, and according to the Cu-X phase diagram from ASM Metal Handbook, Volume 3, 1992, and the Ni-Al-X ternary phase diagram from OCHIAL S, Alloying behaviour of Ni3Al, Ni3Ga, Ni3Si and Ni3Ge. Acta Metallurgica, 1984, Volume 32, Pages 289-298, the solid solution behavior of elements in the γ-phase and γ'-phase was determined. For the first time, the alloying elements of the cupronickel alloy were divided into γ-phase type Cu elements, including Cu, Ni, Al, Mg, Mn; γ'-phase type Ni elements, including Ni, Fe, Cu, and γ'-phase type Al elements, including: Al, Nb, Si, Cr, Mn, Fe. Then, based on the nominal composition (at.%) and the measured phase composition (at.%) of the cupronickel industrial alloy Marinel220, it was determined that at atomic fraction (at.%), the distribution ratios of Mn in the γ-phase type Cu elements and γ'-phase type Al elements were 6 / 7 and 6 / 7, and the distribution ratio of Fe in the γ'-phase type Ni elements and γ'-phase type Al elements was 1 / 2. That is, the content of γ'-phase type Al elements was Al + Nb + Cr + Si + Fe / 2 + Mn / 7 (at.%), and the content of γ'-phase type Ni elements was Ni + Fe / 2 + Cu (at.%). The nominal composition (at.%) and the measured phase composition (at.%) of Marinel220 were from GRYLLSR J, Identification of orthorhombic phase in a high-strength cupronickel, Scripta Materialia, 1996, Volume 34, Pages 121-126.

[0018] Step 2: Establish a 16-atom cluster model of the cupronickel alloy to obtain the calculation methods for the volume fractions of the γ-phase and γ'-phase;

[0019] Step 2.1: Determine the ratio of the γ'-phase type Ni elements (excluding Cu) required for the formation of the γ'-phase in the cupronickel alloy: the Cu element in the γ'-phase type Ni elements: the content of the γ'-phase type Al elements.

[0020] According to the cluster plus connecting atom model proposed by the applicant in the early stage, the literature source is: Dong Chuang, Chemical Structure Units in Solid Solutions and Alloy Composition Design, Acta Metallurgica Sinica, Vol. 54, No. 293 - 300, 2018. Through the cluster plus connecting atom model, the present invention expresses the γ-phase with FCC structure and the γ'-phase with L12 structure in aluminum nickel white copper industrial alloy as 16-atom cluster formulas carrying the chemical short-range order structure information of the γ-phase and γ'-phase. The alloy composition (at.%) can be directly represented by the 16-atom cluster formulas, including the 16-atom cluster formulas of the γ-phase and γ'-phase and their contents. The sum of the content (1 - x) of the 16-atom cluster formula of the γ-phase and the content (x) of the 16-atom cluster formula of the γ'-phase is 1. Among them, the contents of the 16-atom cluster formulas of the γ-phase and γ'-phase are respectively equivalent to the contents of the γ-phase and γ'-phase, and the contents of the γ-phase and γ'-phase are respectively equal to the sum of the contents (at.%) of the elements contained in the γ-phase and γ'-phase. According to the classification results of the three elements of γ-phase Cu-like elements, γ'-phase Ni-like elements, and γ'-phase Al-like elements in the aluminum nickel white copper alloy in step 1, the 16-atom cluster formula of the γ-phase is expressed as {(Cu, Ni, Al, Mg, Mn) 16} 1-x ; the 16-atom cluster formula of the γ'-phase is expressed as {{(Al, Nb, Si, Cr, Mn, Fe)4(Ni, Fe, Cu) 12 )} 16} x . Traditionally, the chemical formula of the γ'-phase is Ni3Al, and it is considered that the contents of Ni and Al elements and the Ni / Al atomic ratio of 3 control the formation of the γ'-phase, that is, when the Ni / Al atomic ratio deviates from 3, Ni element is in excess (when the content ratio of Ni to Al atoms > 3) in the γ-phase or Al element is in excess (when the content ratio of Ni to Al atoms < 3) in the γ-phase. In the aluminum nickel white copper alloy, Cu is the main element, and the γ'-phase Ni-like elements in the 16-atom cluster formula of the γ'-phase are Ni, Fe, and Cu. If the content of the γ'-phase Ni-like elements in the aluminum nickel white copper alloy is directly calculated without considering the Cu element, then the γ'-phase Ni-like elements in the aluminum nickel white copper alloy are always in excess, which does not conform to the actual situation. Therefore, to determine the 16-atom cluster formula of the γ'-phase in the aluminum nickel white copper alloy, it is necessary to determine the ratio of the γ'-phase Ni-like elements (excluding Cu) required for the formation of the γ'-phase: Cu element in the γ'-phase Ni-like elements: content of the γ'-phase Al-like elements.

[0021] The 16-atom cluster formula of the γ'-phase often originates from the actual composition of the γ'-phase. Since the final heat treatment temperature of the aluminum nickel white copper industrial alloy is close to 500 °C. The present invention is based on the Cu 60 Ni 30 Al 10 、Cu 75 Ni 20 Al5、Cu 80 Ni 15Al 5 (at.%), in the aged heat treatment state at 500 °C, the composition of the γ′ phase in the alloy (Cu > 60 at.%) is close to Cu 25 Ni 50 Al 25 (at.%), the composition of the γ′ phase is from WANG C-H, Phase equilibria of the ternary Al-Cu-Ni system and interfacial reactions of related systems at 800 °C Metallurgical and Materials Transactions A, 2003, Vol. 34: pp. 199-209. And based on ZHANG H, Effect of Ni / Al atomic ratio on the microstructure and properties of Cu-Ni-Al alloys[J]. Materials Science and Engineering: A, 2024, p. 908, it is obtained that when the Cu content in the alloy composition is greater than 80 at.%, the composition of the γ′ phase remains basically unchanged. Based on the above conclusion, the present invention proposes that when the Cu content in the Cu-Ni-Al ternary alloy is greater than 60 at.%, the composition of the γ′ phase is Cu 25 Ni 50 Al 25 (at.%), the 16-atom cluster formula of the γ′ phase is {Al4Ni8Cu4}. And from the 16-atom cluster formula of the γ′ phase, the present invention also obtains that the ratio of γ′ phase-like Al elements : γ′ phase-like Ni elements (excluding Cu) : Cu content in γ′ phase-like Ni elements in the 16-atom cluster formula of the γ′ phase = 1:2:1; when the atomic ratio of γ′ phase-like Ni elements (excluding Cu) and γ′ phase-like Al elements in the composition of the cupronickel alloy (at.%) is 2, it determines the formation of the γ′ phase in the alloy. Combining the element classification and the distribution ratios of Fe and Mn elements in step 1, the content of γ′ phase-like Al elements is Al + Nb + Cr + Si + Fe / 2 + Mn / 7 (at.%), and the content of γ′ phase-like Ni elements (excluding Cu) is Ni + Fe / 2 (at.%).

[0022] Step 2.2, obtain the 16-atom cluster formula of the γ phase and the γ′ phase, as well as the contents of the γ phase and the γ′ phase;

[0023] According to the content in Step 1, the content of the 16-atom cluster type of the γ phase (1 - x) and the content of the 16-atom cluster type of the γ' phase (x) are respectively equivalent to the content of the γ phase and the content of the γ' phase; the content of the γ phase (1 - x) and the content of the γ' phase (x) are respectively equal to the sum of the element contents (at.%) contained in the γ phase and the γ' phase; the classification of alloying elements in Step 1 and the content ratio of γ'-phase-like Al elements : γ'-phase-like Ni elements (excluding Cu) : Cu content in γ'-phase-like Ni elements in the 16-atom cluster type of the γ' phase in Step 2.1 = 1 : 2 : 1. It is obtained that the content of the 16-atom cluster type of the γ phase (γ-phase content) and the content of the 16-atom cluster type of the γ' phase (γ'-phase content) are related to the content ratio of γ'-phase-like Ni elements (excluding Cu) and γ'-phase-like Al elements in the alloy composition, that is, the content ratio of γ'-phase-like Ni elements excluding Cu (Ni + Fe / 2) to the content of γ'-phase-like Al elements (Al + Nb + Cr + Si + Fe / 2 + Mn / 7).

[0024] If the atomic ratio > 2, then the γ'-phase-like Ni elements are in excess, and Ni elements are surplus in the γ phase. The content of the 16-atom cluster type of the γ' phase (x) is equal to 4 times the content of the γ'-phase-like Al elements. At this time, the 16-atom cluster type of the γ phase is {(Cu, Ni, Mg, Mn) 16} 1-x , and the 16-atom cluster type of the γ' phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x .

[0025] If the atomic ratio < 2, then the γ'-phase-like Al elements are in excess, and Al elements are surplus in the γ phase. The content of the 16-atom cluster type of the γ' phase (x) is equal to 2 times the content of the γ'-phase-like Ni elements (excluding Cu). At this time, the 16-atom cluster type of the γ phase is {(Cu, Al, Mg, Mn) 16} 1-x , and the 16-atom cluster type of the γ' phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x .

[0026] Moreover, the content of the 16-atom cluster type of the γ phase (1 - x) and the content of the 16-atom cluster type of the γ' phase (x) are respectively equivalent to the content of the γ phase and the content of the γ' phase. Thus, the specific calculation methods for the contents of the γ phase and the γ' phase are obtained, and the 16-atom cluster type of the cupronickel alloy is established.

[0027] Step 2.3 obtains the calculation methods for the volume fractions of the γ phase and the γ' phase in the cupronickel alloy:

[0028] By analyzing the existing X-ray diffraction results, it is found that the mismatch degree between the two phases of the γ phase and the γ' phase is 0.24 - 0.41%, at 10-3 Order of magnitude. Therefore, if it is considered that the γ-phase and γ'-phase have the same atomic density, the γ'-phase content (equal to the cluster formula content) can be equivalent to the γ'-phase volume fraction. Thus, through the 16-atom cluster formula, the volume fractions of the γ-phase and γ'-phase in the Cu-Ni-Al alloy can be directly obtained from the composition of the Cu-Ni-Al alloy (at.%). The existing X-ray diffraction results are from LI Z M, Cuboidal γ' phase coherent precipitation-strengthened Cu–Ni–Al alloys with high softening temperature. Acta Materialia, 2021, issue 203.

[0029] Step 3: Obtain the volume fractions of the γ'-phase and γ-phase in the Cu-Ni-Al industrial alloy.

[0030] From the composition standard (wt.%) of the Cu-Ni-Al industrial alloy, obtain the nominal composition (wt.%) of the alloy and convert it to the nominal composition (at.%) of the alloy. According to the content (1 - x) of the 16-atom cluster formula of the γ-phase and the content (x) of the 16-atom cluster formula of the γ'-phase in Step 1, they are respectively equivalent to the γ-phase content and the γ'-phase content. From the nominal composition (at.%) of the alloy, calculate the ratio of the content of Ni-like elements (excluding Cu) in the γ'-phase: Ni + Fe / 2 to the content of Al-like elements (at.%) in the γ'-phase: Al + Nb + Cr + Si + Fe / 2 + Mn / 7 (at.%) according to Step 2.1. According to Step 2.2, if the atomic ratio > 2, then the Ni-like elements in the γ'-phase are in excess, and the Ni element is surplus in the γ-phase. The content (x) of the 16-atom cluster formula of the γ'-phase is equal to 4 times the content of Al-like elements (at.%) in the γ'-phase. If the atomic ratio < 2, then the Al-like elements in the γ'-phase are in excess, and the Al element is surplus in the γ-phase. The content (x) of the 16-atom cluster formula of the γ'-phase is equal to 2 times the content of Ni-like elements (at.%) in the γ'-phase, and the content (x) of the γ'-phase and the content (1 - x) of the γ-phase are obtained. According to Step 2.3, the content (x) of the γ'-phase can be equivalent to the γ'-phase volume fraction, and the γ-phase content is equal to the content (1 - x) of the 16-atom cluster formula of the γ-phase, and the volume fractions of the γ'-phase and γ-phase in the alloy are obtained.

[0031] Step 4: Obtain the content and relative content of each element in the 16-atom cluster formula of the γ-phase and γ'-phase, and calculate the elastic moduli of the γ'-phase and γ-phase;

[0032] Step 4.1: Calculate the content of each element in the 16-atom cluster formula of the γ-phase and γ'-phase;

[0033] According to the element classification in Step 1, at the atomic fraction (at.%), the distribution ratios of Mn as γ-phase-like Cu element and γ'-phase-like Al element are 6 / 7 and 6 / 7, and the distribution ratios of Fe as γ'-phase-like Ni element and γ'-phase-like Al element are 1 / 2. From the nominal composition (at.%) of the alloy obtained in Step 3, the Mn content in the 16-atomic cluster of the γ-phase is 6 / 7 times the Mn in the nominal composition (at.%) of the alloy, and the Mn content in the 16-atomic cluster of the γ'-phase is 1 / 7 times the Mn content in the nominal composition (at.%) of the alloy. The Fe content in the 16-atomic cluster of the γ'-phase is the Fe content (at.%) in the nominal composition (at.%) of the alloy. The Cr, Si, and Nb contents in the 16-atomic cluster of the γ'-phase are equal to the Cr, Si, and Nb contents in the nominal composition (at.%) of the alloy. According to the ratio of γ'-phase-like Al element:γ'-phase-like Ni element (excluding Cu):Cu content in γ'-phase-like Ni element = 1:2:1 in Step 2.1, and calculate the ratio of the content of γ'-phase-like Ni element (excluding Cu) as Ni + Fe / 2 to the content of γ'-phase-like Al element as Al + Nb + Cr + Si + Fe / 2 + Mn / 7.

[0034] If the atomic ratio > 2, the Ni content in the γ'-phase-like Ni element is in excess, and the content of the γ'-phase-like Al element is fixed. The Al content in the 16-atomic cluster of the γ'-phase is the Al content in the nominal composition (at.%) of the alloy; the Ni content in the 16-atomic cluster of the γ'-phase is 2 times the content of the γ'-phase-like Al element minus Fe / 2; the Cu content in the 16-atomic cluster of the γ'-phase is 1 times the content of the γ'-phase-like Al element. The Ni content and Cu content in the 16-atomic cluster of the γ-phase are equal to the total Ni and Cu contents in the nominal composition (at.%) of the alloy minus the Ni content and Cu content in the γ'-phase-like Ni element in the 16-atomic cluster of the γ'-phase.

[0035] If the atomic ratio < 2, the Al content in the γ'-phase-like Al element is in excess; the content of the γ'-phase-like Ni element is fixed. The content of the γ'-phase-like Al element in the 16-atomic cluster of the γ'-phase is also 0.5 times the content of the γ'-phase-like Ni element (excluding Cu, i.e., Ni + Fe / 2); the Al content in the 16-atomic cluster of the γ'-phase is the Al content in the nominal composition (at.%) of the alloy minus Nb + Cr + Si + Fe / 2 + Mn / 7. The Ni content in the 16-atomic cluster of the γ'-phase is the Ni content in the nominal composition (at.%) of the alloy; the Cu content in the 16-atomic cluster of the γ'-phase is 0.5 times the content of the γ'-phase-like Ni element (excluding Cu, i.e., Ni + Fe / 2). The Al content and Cu content in the 16-atomic cluster of the γ-phase are equal to the total Al and Cu contents in the nominal composition (at.%) of the alloy minus the Al content and Cu content in the 16-atomic cluster of the γ'-phase. Thus, the contents of each element in the 16-atomic clusters of the γ-phase and γ'-phase are obtained;

[0036] Step 4.2, calculate the relative content of each element, elastic modulus, and the specific expression of the 16-atom cluster formula in the γ-phase and γ'-phase.

[0037] For the content of each element in the γ-phase and γ'-phase obtained in Step 4.1, after normalization, the relative content of each element in the γ-phase and γ'-phase is obtained.

[0038] For the elastic modulus of the γ-phase, multiply the relative content of each element in the γ-phase by the elastic modulus of each element and sum them to obtain the elastic modulus of the γ-phase, that is, E γ = E Cu C Cu + E Ni C Ni + E Al C Al + E Mn C Mn + E Mg C Mg , where C represents the relative content of each element in the γ-phase. The elastic modulus of Cu is 120 GPa, the elastic modulus of Ni is 207 GPa, the elastic modulus of Al is 70 GPa, the elastic modulus of Mn is 28.86 GPa, and the elastic modulus of Mg is 44.48 GPa. The data is from COMMITTEE AI H.ASM handbook.ASMhandbook.

[0039] For the elastic modulus of the γ'-phase, since Nb often forms Ni3Nb in the γ'-phase, while other alloying elements are dissolved in the γ′-phase (Ni3Al). Therefore, consider the sum of the relative contents of Ni3Nb and Ni3Al in the γ'-phase as 1, and the elastic modulus of the γ'-phase consists of two parts: Ni3Nb and Ni3Al. From the content of each element in the γ'-phase obtained in Step 4.1, after normalization, the relative content of Nb in the γ'-phase is obtained. Since in the chemical formula of the Ni3Nb phase, Ni and Nb are in a 3-fold relationship (at.%), the relative content of Ni3Nb is equal to the relative content of Nb in the γ'-phase multiplied by 4; and the sum of the relative contents of Ni3Nb and Ni3Al is 1, the relative content of Ni3Al can be obtained. Multiply the elastic moduli of Ni3Nb and Ni3Al according to E γ′ = E Ni3Nb C Ni3Nb + E Ni3Al C Ni3Al , to obtain the elastic modulus of the γ'-phase, where C represents the relative content of Ni3Nb and Ni3Al in the γ'-phase, C Ni3Nb + C Ni3Al= 1. The elastic modulus of Ni3Al is 218.5 GPa, and the elastic modulus of Ni3Nb is 265.3 GPa. The data is from WU Y H, Structural stability, elasticity, thermodynamics, and electronic structures of L12-type Ni3X (X = Al, Ti, V, Nb) phases under external pressure condition. Journal of Molecular Modeling, 2022, Vol. 28, Page 26.

[0040] Finally, multiply the relative content of each element in the γ phase and γ' phase by 16 to obtain the specific expression of each element in the 16-atomic cluster formula of the γ phase and γ' phase.

[0041] Step 5. The elastic modulus of the alloy calculated from the 16-atomic cluster formula;

[0042] According to the volume fractions of the γ phase and γ' phase obtained in Step 3 and the elastic moduli of the γ phase and γ' phase obtained in Step 4, according to E 合金 = E γ V γ + E γ′ V γ′ , where E represents the elastic modulus, V represents the volume fraction of the alloy phase, and V1 + V2 = 1. Obtain the elastic modulus of the alloy calculated from the 16-atomic cluster formula.

[0043] The above method realizes establishing the 16-atomic cluster formula of the γ phase and γ' phase of the alloy from the alloy composition, and finally obtaining the mechanical properties of the alloy such as the elastic modulus. The present invention also provides a material composition design method based on the 16-atomic cluster formula of aluminum-nickel-brass industrial alloy. From the 16-atomic cluster formula of the alloy, the elastic moduli of the γ phase and γ' phase can be obtained, and by adjusting the volume fractions of the γ phase and γ' phase, a target alloy with this elastic modulus can be obtained. It includes the following steps:

[0044] Step 1, select an industrial alloy and related heat treatment system that meet the elastic modulus design requirements.

[0045] Step 2, obtain the elastic modulus of the alloy phase according to the 16-atomic cluster formula of the alloy. Calculate the volume fractions of the γ phase and γ' phase required to reach the target elastic modulus, and obtain the 16-atomic cluster formula of the target alloy.

[0046] Step 3, use the 16-atomic cluster formula of the target alloy to convert it into atomic percentage and mass percentage. Obtain the specific composition of the mass percentage of the target alloy.

[0047] Step 4: According to the specific composition of the target alloy in terms of mass percentage, conduct metal raw material proportioning and melting to produce ingots. Conduct metallographic observation, composition analysis, and microstructure analysis, and then perform heat treatment on the ingots. According to GB / T 34505-2017 Test Method for Tensile Properties of Copper and Copper Alloy Materials at Room Temperature, select the tensile sample size, and the tensile specimen size is shown in Figure 4. According to GB / T 22315-2008 Test Method for Elastic Modulus of Metallic Materials, test the room temperature tensile properties of heat-treated A1-A5 alloys. The actual elastic modulus of the alloy is equal to the slope of the true stress-strain curve of the material. Finally, screen out the alloy composition that reaches the target elastic modulus.

[0048] The beneficial effects of the present invention are as follows:

[0049] (1) The aluminum-nickel-bronze industrial alloy material design-property (elastic modulus) method provided by the present invention has the following advantages compared with the existing methods: Aiming at the microstructure characteristics of aluminum-nickel-bronze alloys, based on the cluster model, by analyzing the measured phase composition and microstructure, and the element classification and distribution, the elastic modulus and the corresponding volume fraction of the γ-phase and γ'-phase can be calculated according to the alloy composition, and the elastic modulus of the material can be obtained.

[0050] (2) Compared with the existing finite element simulation, geometric method, empirical formula, and first-principles calculation methods, the method of the present invention is direct, simple, and the parameters are easy to understand. For the series of compositions designed by the 16-atom cluster formula, after experimental verification, its elastic modulus is close to the designed value, which can be used as an important method for the composition design of industrial alloys. It can effectively improve the efficiency of alloy material design, reduce production costs, and can also be widely used in the composition design of alloys in industrial production. Description of the Drawings

[0051] Figure 1 is the flow chart for establishing the 16-atom cluster formula of aluminum-nickel-bronze industrial alloy and calculating the elastic modulus of the industrial alloy;

[0052] Figure 2 is the comparison distribution diagram of the elastic modulus of aluminum-nickel-bronze industrial alloy and the predicted value of the cluster model;

[0053] Figure 3 is the electron micrograph of the γ-phase and γ'-phase of the series of alloys designed by the 16-atom cluster formula of aluminum-nickel-bronze industrial alloy

[0054] Figure 4(a) is the true stress-engineering strain curve diagram of a series of alloys with a 16-atom cluster composition design of aluminum-nickel-copper alloy; Figure 4(b) is the partial enlarged view at point A in Figure 4(a) and the measured elastic modulus of the alloy. According to GB / T 22315-2008 Test Method for Elastic Modulus of Metallic Materials, the tensile test rate is 0.1 mm / min to obtain the engineering stress-strain curve of the material, and according to the XX formula, it is converted into the true stress-strain curve. The measured elastic modulus of the alloy is calculated from the slope of the true stress-strain curve of the material as shown in the figure;

[0055] Figure 4(c) is a schematic diagram of the alloy tensile specimen. The specimen size is formulated according to GB / T 34505-2017 Test Method for Tensile Test of Copper and Copper Alloy Materials at Room Temperature. The thickness a0 of the parallel part of the specimen is 2 mm, the width b0 of the parallel part of the specimen is 5 mm, and the length of the parallel part of the specimen is 25 mm. The length L1 of the clamping part of the specimen is 10 mm, and the width b1 of the clamping part of the specimen is 10 mm. Specific Embodiment

[0056] The following provides a detailed description of the specific embodiments of the present invention. It should be understood that the specific embodiments described herein are only used to illustrate and explain the present invention and are not used to limit the present invention. The technical solutions of the present invention are further described below through examples and drawings.

[0057] As shown in the attached Figure 1 , specifically, it is carried out according to the following steps:

[0058] Step 1: Classify the elements Cu, Ni, Al, Fe, Mn, Nb, Cr, and Si in industrial aluminum-nickel-copper;

[0059] For the first time, based on the microstructural characteristics of the γ-phase (Cu-based solid solution) and γ'-phase (Ni3Al-based solid solution) in the aluminum white copper alloy, according to the Cu-X phase diagram from ASM Metal Handbook, Volume 3, 1992, and the Ni-Al-X ternary phase diagram from OCHIAL S, Alloying behaviour of Ni3Al, Ni3Ga, Ni3Si and Ni3Ge. Acta Metallurgica, 1984, Vol. 32, pp. 289-298, the solid solution behavior of elements in the γ-phase and γ'-phase was determined. For the first time, the alloying elements of the aluminum white copper were divided into γ-phase type Cu elements, including Cu, Ni, Al, Mg, Mn; γ'-phase type Ni elements, including Ni, Fe, Cu, and γ'-phase type Al elements, including: Al, Nb, Si, Cr, Mn, Fe. Then, based on the nominal composition (at.%) and the measured phase composition (at.%) of the aluminum white copper industrial alloy Marinel220, it was determined that at atomic fraction (at.%), the distribution ratios of Mn in the γ-phase type Cu elements and γ'-phase type Al elements were 6 / 7 and 6 / 7, and the distribution ratio of Fe in the γ'-phase type Ni elements and γ'-phase type Al elements was 1 / 2. That is, the content of γ'-phase type Al elements was Al + Nb + Cr + Si + Fe / 2 + Mn / 7 (at.%), and the content of γ'-phase type Ni elements was Ni + Fe / 2 + Cu (at.%). The nominal composition (at.%) and the measured phase composition (at.%) of Marinel220 were from GRYLLSR J, Identification of orthorhombic phase in a high-strength cupronickel, Scripta Materialia, 1996, Vol. 34, pp. 121-126.

[0060] Step 2: Establish a 16-atom cluster model of the aluminum white copper alloy to obtain the calculation methods for the volume fractions of the γ-phase and γ'-phase;

[0061] Step 2.1: Determine the ratio of the γ'-phase type Ni elements (excluding Cu) required for the formation of the γ'-phase in the aluminum white copper alloy: the Cu element in the γ'-phase type Ni elements: the content of the γ'-phase type Al elements.

[0062] According to the cluster-plus-linking-atom model proposed by the applicant previously, the literature source is: Dong Chuang, Chemical Structure Units in Solid Solutions and Alloy Composition Design, Acta Metallurgica Sinica, Vol. 54, No. 293-300, 2018. Through the cluster-plus-linking-atom model, the present invention expresses the γ-phase with FCC structure and the γ'-phase with L12 structure in aluminum-nickel-bronze industrial alloy as 16-atom cluster formulas carrying the chemical short-range order structure information of the γ-phase and γ'-phase. The alloy composition (at.%) can be directly represented by the 16-atom cluster formulas, including the 16-atom cluster formulas of the γ-phase and γ'-phase and their contents. The sum of the content (1 - x) of the 16-atom cluster formula of the γ-phase and the content (x) of the 16-atom cluster formula of the γ'-phase is 1. Among them, the contents of the 16-atom cluster formulas of the γ-phase and γ'-phase are respectively equivalent to the contents of the γ-phase and γ'-phase, and the contents of the γ-phase and γ'-phase are respectively equal to the sum of the contents (at.%) of the elements contained in the γ-phase and γ'-phase. According to the classification results of the three elements of γ-phase Cu-like elements, γ'-phase Ni-like elements, and γ'-phase Al-like elements in the aluminum-nickel-bronze alloy in step 1, the 16-atom cluster formula of the γ-phase is expressed as {(Cu, Ni, Al, Mg, Mn) 16} 1-x ; the 16-atom cluster formula of the γ'-phase is expressed as {{(Al, Nb, Si, Cr, Mn, Fe)4(Ni, Fe, Cu) 12 )} 16} x . Traditionally, the chemical formula of the γ'-phase is Ni3Al, and it is considered that the contents of Ni and Al elements and the Ni / Al atomic ratio of 3 control the formation of the γ'-phase, that is, when the Ni / Al atomic ratio deviates from 3, Ni element is in excess (when the content ratio of Ni to Al atoms > 3) in the γ-phase or Al element is in excess (when the content ratio of Ni to Al atoms < 3) in the γ-phase. In the aluminum-nickel-bronze alloy, Cu is the main element, and the γ'-phase Ni-like elements in the 16-atom cluster formula of the γ'-phase are Ni, Fe, and Cu. If the content of the γ'-phase Ni-like elements in the aluminum-nickel-bronze alloy is directly calculated without considering the Cu element, then the γ'-phase Ni-like elements in the aluminum-nickel-bronze alloy are always in excess, which does not conform to the actual situation. Therefore, to determine the 16-atom cluster formula of the γ'-phase in the aluminum-nickel-bronze alloy, it is necessary to determine the ratio of the γ'-phase Ni-like elements (excluding Cu) required for the formation of the γ'-phase: Cu element in the γ'-phase Ni-like elements: content of the γ'-phase Al-like elements.

[0063] The 16-atom cluster formula of the γ'-phase often originates from the actual composition of the γ'-phase, because the final heat treatment temperature of the aluminum-nickel-bronze industrial alloy is close to 500 °C. The present invention is based on the Cu-Ni-Al ternary alloy Cu 60 Ni 30 Al 10 、Cu 75 Ni 20 Al5、Cu 80 Ni 15Al 5 (at.%), in the aging heat treatment state at 500 °C, the composition of the γ′ phase in the alloy (Cu > 60 at.%) is close to Cu 25 Ni 50 Al 25 (at.%), the composition of the γ′ phase is from WANG C-H, Phase equilibria of the ternary Al-Cu-Ni system and interfacial reactions of related systems at 800 °C Metallurgical and Materials Transactions A, 2003, Vol. 34: pp. 199-209. And based on ZHANG H, Effect of Ni / Al atomic ratio on the microstructure and properties of Cu-Ni-Al alloys [J]. Materials Science and Engineering: A, 2024, p. 908, it is obtained that when the Cu content in the alloy composition is greater than 80 at.%, the composition of the γ′ phase is basically unchanged. Based on the above conclusion, the present invention proposes that when the Cu content in the Cu-Ni-Al ternary alloy is greater than 60 at.%, the composition of the γ′ phase is Cu 25 Ni 50 Al 25 (at.%), the 16-atom cluster formula of the γ′ phase is {Al4Ni8Cu4}. And from the 16-atom cluster formula of the γ′ phase, the present invention also obtains that the ratio of γ′ phase-like Al elements: γ′ phase-like Ni elements (excluding Cu): Cu content in γ′ phase-like Ni elements in the 16-atom cluster formula of the γ′ phase = 1:2:1; when the atomic ratio of γ′ phase-like Ni elements (excluding Cu) and γ′ phase-like Al elements in the composition of the cupronickel alloy (at.%) is 2, it determines the formation of the γ' phase in the alloy. Combining the element classification and the distribution ratios of Fe and Mn elements in step 1, the content of γ′ phase-like Al elements is Al + Nb + Cr + Si + Fe / 2 + Mn / 7 (at.%), and the content of γ′ phase-like Ni elements (excluding Cu) is Ni + Fe / 2 (at.%).

[0064] Step 2.2, obtaining the 16-atom cluster formula of the γ phase and the γ′ phase, as well as the contents of the γ phase and the γ′ phase

[0065] According to the content in Step 1, the content of the 16-atom cluster type of the γ phase (1 - x) and the content of the 16-atom cluster type of the γ' phase (x) are respectively equivalent to the content of the γ phase and the content of the γ' phase; the content of the γ phase (1 - x) and the content of the γ' phase (x) are respectively equal to the sum of the element contents (at.%) contained in the γ phase and the γ' phase; the classification of alloying elements in Step 1 and the content ratio of γ'-phase-like Al elements : γ'-phase-like Ni elements (excluding Cu) : Cu content in γ'-phase-like Ni elements in the 16-atom cluster type of the γ' phase in Step 2.1 is 1:2:1. It is obtained that the content of the 16-atom cluster type of the γ phase (γ-phase content) and the content of the 16-atom cluster type of the γ' phase (γ'-phase content) are related to the ratio of the content of γ'-phase-like Ni elements (excluding Cu) and γ'-phase-like Al elements in the alloy composition, that is, the ratio of the content of γ'-phase-like Ni elements excluding Cu (Ni + Fe / 2) to the content of γ'-phase-like Al elements (Al + Nb + Cr + Si + Fe / 2 + Mn / 7).

[0066] If the atomic ratio > 2, then the γ'-phase-like Ni elements are in excess, and Ni elements are surplus in the γ phase. The content of the 16-atom cluster type of the γ' phase (x) is equal to 4 times the content of the γ'-phase-like Al elements. At this time, the 16-atom cluster type of the γ phase is {(Cu, Ni, Mg, Mn) 16} 1-x , and the 16-atom cluster type of the γ' phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x .

[0067] If the atomic ratio < 2, then the γ'-phase-like Al elements are in excess, and Al elements are surplus in the γ phase. The content of the 16-atom cluster type of the γ' phase (x) is equal to 2 times the content of the γ'-phase-like Ni elements (excluding Cu). At this time, the 16-atom cluster type of the γ phase is {(Cu, Al, Mg, Mn) 16} 1-x , and the 16-atom cluster type of the γ' phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x .

[0068] And the content of the 16-atom cluster type of the γ phase (1 - x) and the content of the 16-atom cluster type of the γ' phase (x) are respectively equivalent to the content of the γ phase and the content of the γ' phase. Thus, the specific calculation methods for the content of the γ phase and the γ' phase are obtained, and the 16-atom cluster type of the cupronickel alloy is established.

[0069] Step 2.3 obtains the calculation methods for the volume fractions of the γ phase and the γ' phase in the cupronickel alloy:

[0070] By analyzing the existing X-ray diffraction results, it is found that the mismatch degree between the two phases of the γ phase and the γ' phase is 0.24 - 0.41%, at 10-3 Order of magnitude. Therefore, if it is considered that the γ-phase and γ'-phase have the same atomic density, the content of the γ'-phase (equal to the content in the cluster form) can be equivalent to the volume fraction of the γ'-phase. Thus, through the 16-atom cluster form, the volume fractions of the γ-phase and γ'-phase in the cupronickel alloy can be directly obtained from the cupronickel alloy composition (at.%). The existing X-ray diffraction results are from LI Z M, Cuboidal γ' phase coherent precipitation-strengthened Cu–Ni–Al alloys with high softening temperature. Acta Materialia, 2021, Issue 203.

[0071] Step 3: Obtain the volume fractions of the γ'-phase and γ-phase of a specific cupronickel industrial alloy

[0072] This example is the industrial alloy Marinel 220. The alloy composition standards, nominal compositions (wt.%), and nominal compositions (at.%) are from GRYLLS R J, Identification of orthorhombic phase in a high-strength cupronickel, Scripta Materialia, 1996, Issue 34, pp. 121 - 126. The mass percentage composition is: 72.30Cu - 19.0Ni - 1.8Al - 4.5Mn - 1.2Fe - 0.7Nb - 0.4Cr - 0.1Si, and when converted to atomic percentage, it is Cu 68.88 Ni 19.60 Al 4.00 Mn 5.00 Fe 1.30 Nb 0.50 Cr 0.50 Si 0.22 . According to the element classification results in Step 1 and Step 2.1, it is determined that the content of Ni-like elements (excluding Cu) in the γ'-phase of the Marinel 220 alloy is Ni 19.60 Fe 1.30 / 2 , with a total of 20.25 at.%, and the content of Al-like elements in the γ'-phase is Al 4.00 Mn 5 / 7 Fe 1.30 / 2 Nb 0.50 Cr 0.50 Si 0.22, with a total of 6.58 (at.%). The ratio of the γ'-phase-like Ni element (excluding Cu) to the γ'-phase-like Al element content is 3.07, which is clearly greater than 2. According to Step 2, when the atomic ratio of the γ'-phase-like Ni element (excluding Cu) and the γ'-phase-like Al element content > 2, the Ni element is in excess in the γ-phase, and the content (volume fraction) of the 16-atomic cluster type of the γ'-phase is 4 times the content of the γ'-phase-like Al element, which is equal to 26.32 at.% (4 * 6.605). The content (volume fraction) of the 16-atomic cluster type of the γ-phase is obtained as 73.68 at.%. According to Step 2.2, the 16-atomic cluster type of the alloy is γ-{Cu, Ni, Mn} 73.68 +γ'-{(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12 )} 26.32 .

[0073] Step 4: Calculate the content and relative content of each element in the 16-atomic cluster types of the γ-phase and the γ'-phase to obtain the elastic moduli of the γ'-phase and the γ-phase;

[0074] Step 4.1: Obtain the content of each element in the 16-atomic cluster types of the γ-phase and the γ'-phase

[0075] According to the distribution ratios of Mn as γ-phase Cu-like element and γ'-phase Al-like element being 6 / 7 and 6 / 7 respectively, and Fe as γ'-phase Ni-like element and γ'-phase Al-like element being 1 / 2 in Step 1; the element contents in the 16-atomic cluster formula of γ'-phase include 0.71 at.% Mn (5*1 / 7), 0.65 at.% Fe (1.30 / 2), 0.5 at.% Nb, 0.22 at.% Si, and 0.5 at.% Cr. In Step 2, the ratio of γ'-phase Al-like element : γ'-phase Ni-like element (excluding Cu) : Cu content in γ'-phase Ni-like element = 1:2:1; from the nominal composition (at.%) of the alloy obtained in Step 3, the content ratio of γ'-phase Ni-like element (excluding Cu) to γ'-phase Al-like element in Marine l220 alloy is 3.07 (atomic ratio) which is greater than 2, Ni element is in excess in the γ-phase, and the content of γ'-phase Al-like element in the 16-atomic cluster formula of γ' is fixed. The content of Al-like element in the 16-atomic cluster formula of γ' is 6.58 of the Al content in the nominal composition (at.%) of the alloy, the Ni content in the 16-atomic cluster formula of γ' is 2 times the content of γ'-phase Al-like element minus Fe / 2, the Ni content in the 16-atomic cluster formula of γ' is 12.51, which is equal to the total amount of γ'-phase Ni-like element 13.16 minus the Fe content 0.65 in γ'-phase Ni-like element; the Cu content in the 16-atomic cluster formula of γ' is 6.58. The Ni content in the 16-atomic cluster formula of γ-phase is 7.09 and the Cu content is 62.30, which is equal to the Ni content 19.60 and Cu content 68.88 in the nominal composition (at.%) of the alloy minus the Ni content 12.51 and Cu content 6.58 in γ'-phase Ni-like element in the 16-atomic cluster formula of γ'.

[0076] Step 4.2, calculate the relative contents of each element, elastic modulus, and the specific expression of the 16-atomic cluster formula in the γ-phase and γ'-phase;

[0077] For the elastic modulus of the γ-phase, the element contents of the 16-atomic cluster formula of γ-phase obtained in Step 4.1 are Cu 62.30 Ni 7.09 Mn 4.29 , at.%, after normalization, the element contents % are Cu 84 Ni 10 Mn6. E γ =E Cu C Cu +E Ni C Ni +E Mn C Mn , where C represents the relative content of each element in the γ-phase, the elastic modulus of Cu is 120 GPa, the elastic modulus of Ni is 207 GPa, and the elastic modulus of Mn is 28.86 GPa. That is, E γ= 120 GPa * 84% + Ni: 207 GPa * 10% + 28.86 GPa * 6% = 123.23 GPa.

[0078] For the elastic modulus of the γ' phase, since Nb often forms Ni3Nb in the γ' phase, while other alloying elements are dissolved in the γ′ phase (Ni3Al). Therefore, regarding the sum of the relative contents of Ni3Nb and Ni3Al in the γ' phase as 1, the elastic modulus of the γ' phase is composed of two parts: Ni3Nb and Ni3Al. From the content of each element in the γ' phase obtained in Step 4.1, after normalization, the relative content of Nb in the γ' phase is obtained. Since in the chemical formula of the Ni3Nb phase, Ni and Nb are in a 3-fold relationship (at.%), the relative content of Ni3Nb is equal to the relative content of Nb in the γ' phase multiplied by 4, that is, the relative content of Ni3Nb is 0.5 * 4 / 26.32 = 7.5%; and the sum of the relative contents of Ni3Nb and Ni3Al is 1, so the relative content of Ni3Al can be obtained as 92.5% (1 - 7.5%). Regarding the elastic moduli of Ni3Nb and Ni3Al, according to E γ′ = E Ni3Nb C Ni3Nb + E Ni3Al C Ni3Al , that is, E γ′ = 218.5 GPa * 92.5% + 265.3 GPa * 7.5% = 222.01 GPa, the elastic modulus of the γ' phase is obtained, that is, E γ′ = E Ni3Nb C Ni3Nb + E Ni3Al C Ni3Al . Where C represents the relative contents of Ni3Nb and Ni3Al in the γ' phase, C Ni3Nb + C Ni3Al = 1. The elastic modulus of Ni3Al is 218.5 GPa, and the elastic modulus of Ni3Nb is 265.3 GPa. The relative contents of each element in the γ phase and the γ' phase are multiplied by 16, and the 16-atomic cluster formulas of the γ phase and the γ′ phase are obtained as γ-{Cu 13.53 Ni 1.54 Mn 0.93} 73.68 + γ′-{(Al 2.45 Nb 0.30 Si 0.13 Cr 0.30 Mn 0.43 Fe 0.39 )4(Ni 7.61 Fe 0.39 Cu4) 12} 26.32 .

[0079] Step 5. Obtain the elastic modulus of the alloy calculated from the 16-atomic cluster formula

[0080] The volume fraction of the γ phase obtained according to Step 3 is 73.68% and the volume fraction of the γ' phase is 26.32%. The elastic modulus of the γ phase obtained in Step 4 is 123.23 GPa and the elastic modulus of the γ' phase is 222.01 GPa. According to E 合金 = E γ V γ + E γ′ V γ′ , where E represents the elastic modulus, V represents the volume fraction of the alloy phase, and V1 + V2 = 1. The elastic modulus of the alloy calculated by the 16-atomic cluster formula is obtained. That is, E 合金 = 123.23 GPa * 73.68% + 222.01 * 26.32% = 149.22 GPa, which is very close to the elastic modulus of the alloy, 155 GPa, and the error of 3.72% is less than 10%.

[0081] In addition, through Steps 3 - 5, a 16-atomic cluster formula is established. We also analyzed 6 kinds of existing aluminum nickel bronze industrial alloys. The results of calculating the alloy elastic modulus by the 16-atomic cluster formula are as Figure 2 shown. The volume fraction of the γ' phase of the BAl6-1.5 alloy is 13.21%, and the calculated value of the alloy elastic modulus is 132.61 GPa, which is close to the alloy elastic modulus of 130 GPa; the volume fraction of the γ' phase of BAl13-3 is 26.28%, and the calculated value of the alloy elastic modulus is 146.61 GPa, slightly higher than the alloy elastic modulus of 141 GPa; the volume fraction of the γ' phase of the C72400 alloy is 26.17%, and the calculated value of the alloy elastic modulus is 141.0 GPa, close to the alloy elastic modulus of 141.3 GPa; the volume fraction of the γ' phase of the alloy Hiduron130 derived from C72400 is 18.08%, and the calculated value of the alloy elastic modulus is 147.43 GPa, close to the alloy elastic modulus of 141 GPa; the volume fraction of the γ' phase of the C72420 (Hiduron191) alloy is 24.84%, and the calculated value of the alloy elastic modulus is 143.42 GPa, close to the alloy elastic modulus of 145 GPa. The predicted value of the elastic modulus of the aluminum nickel bronze alloy obtained by this method is very close to the actual elastic modulus of the alloy.

[0082] In addition, this method also provides a material composition design method based on the 16-atomic cluster formula of aluminum nickel bronze industrial alloys. The specific implementation method is as follows:

[0083] Step 1: Select the aluminum nickel bronze industrial alloy Marinel220, and the heat treatment system: solution treatment at 1000 °C for 2 h and aging treatment at 500 °C for 2 h.

[0084] Step 2: The 16-atomic cluster formula of the Marinel220 alloy is γ-{Cu 13.53 Ni1.54 Mn 0.93} 73.68 +γ′ - {(Al 2.45 Nb 0.30 Si 0.13 Cr 0.30 Mn 0.43 Fe 0.39 )4(Ni 7.61 Fe 0.39 Cu4) 12} 26.32 , the elastic modulus of the γ phase of the alloy is calculated to be 123.23 GPa and the elastic modulus of the γ' phase is 222.01 GPa. Calculate the volume fractions of the γ phase and the γ' phase required to achieve the target elastic modulus, and obtain the target alloys A1 - A5. The volume fractions of the γ' phase of the 5 - component alloys are A1: 6.25%, A2: 12.5%, A3: 18.75%, A4: 25.0%, A5: 31.25%, as shown in Table 1.

[0085] Step 3: Convert the 16 - atom cluster formula of the A1 - A5 alloy into atomic percentages and mass percentages. As shown in Table 1, obtain the mass - percentage composition of the target alloy.

[0086] Step 4: According to the mass - percentage composition of the A1 - A5 alloy, conduct metal raw material proportioning and melting. Use high - purity metal raw materials, proportion according to mass percentages, adopt vacuum induction melting, and introduce high - purity Ar gas for protection. Conduct two - stage melting, namely rough melting and refining, on the prepared alloy raw materials. Finally, obtain a 2 - kg alloy ingot with uniform composition and dimensions of 36 mm × 36 mm × 180 mm. The mass loss during the melting process does not exceed 0.1%. Conduct solution and aging heat treatment on the alloy ingot in a muffle furnace. The specific process is to heat at a heating rate of <5°C / min to 1000°C and hold for 6 h, then air - cool to 600°C and hold for 2 h to obtain the heat - treated alloy. Conduct metallographic observation, composition analysis, and microstructure analysis. Use an X - ray diffractometer and a scanning electron microscope to analyze the alloy phase composition and morphology. The alloy phase composition is the γ phase and the γ′ phase, and the electron micro - structure morphology is as Figure 3 shown. Use wire - cut electrical discharge machining on the alloy ingot to prepare standard tensile specimens according to the dimensions in Figure 4(c), and polish the surface of the tensile specimens with 800# sandpaper until smooth. Conduct room - temperature tensile property tests on the heat - treated A1 - A5 alloy. The actual elastic modulus of the alloy is equal to the slope of the true stress - true strain curve of the material. It can be seen from Figure 4(a - c) and Table 2 that the designed elastic modulus of the A1 - A5 alloy is very close to the measured elastic modulus of the A1 - A5 alloy, and the design error is less than 5%.

[0087] Table 1 Compositions of a series of alloys designed from the 16 - atom cluster formula of the industrial alloy Marinel 220

[0088]

[0089] Table 2 Elastic moduli calculated and measured for a series of alloys designed as 16-atom clusters of the industrial alloy Marinel 220

[0090] alloy γ-phase volume fraction % γ'-phase volume fraction % calculated elastic modulus measured elastic modulus A1 0.9375 0.0625 129.40 125.0 A2 0.875 0.125 135.58 130.0 A3 0.8125 0.1875 141.75 137.5 A4 0.75 0.25 147.93 145.5 A5 0.6875 0.3125 154.10 150.6

[0091] The above-described embodiments merely represent the implementation manners of the present invention, but should not be construed as limiting the scope of the patent for the present invention. It should be noted that for those skilled in the art, without departing from the concept of the present invention, several modifications and improvements can still be made, and these all fall within the protection scope of the present invention.

Claims

1. A method for designing the mechanical properties of an alloy based on the 16-atom cluster of an aluminum-nickel-copper industrial alloy. In this method, the main elements of the aluminum-nickel-copper alloy composition are Cu, Ni, Al, as well as elements such as Fe, Mn, Nb, Cr, Si or other alloying elements. It is characterized in that, The method is based on the atomic percentage at.% composition, establishes a 16-atomic cluster formula for the aluminum-nickel-copper industrial alloy, obtains the volume fractions of the γ-phase and γ'-phase, and the phase elastic moduli, and then calculates the elastic modulus of the industrial alloy; specifically as follows: Step 1: According to the microstructural characteristics of the γ-phase and γ'-phase in the aluminum-nickel-copper industrial alloy, the elements Cu, Ni, Al, Fe, Mn, Nb, Cr, and Si in the industrial aluminum-nickel-copper are divided into three types of elements, namely γ-phase-like Cu elements, γ'-phase-like Ni elements, and γ'-phase-like Al elements; Step 2: Establish a 16-atomic cluster formula for the aluminum-nickel-copper alloy and obtain the calculation method for the volume fractions of the γ-phase and γ'-phase; Step 2.1: Determine the ratio of the content of γ'-phase-like Ni elements required for the formation of the γ'-phase in the aluminum-nickel-copper alloy, excluding Cu: the content of Cu elements in the γ'-phase-like Ni elements: the content of γ'-phase-like Al elements; Step 2.2: Obtain the 16-atomic cluster formulas of the γ-phase and γ'-phase, and the contents of the γ-phase and γ'-phase; Step 3: Obtain the volume fractions of the γ'-phase and γ-phase in the aluminum-nickel-copper industrial alloy; The content of the γ'-phase is equivalent to the volume fraction of the γ'-phase, where the content of the γ'-phase is equal to the content of the 16-atomic cluster formula of the γ'-phase; through the 16-atomic cluster formula, the volume fractions of the γ-phase and γ'-phase in the aluminum-nickel-copper alloy can be directly obtained from the alloy composition at.%; Step 4: Obtain the contents and relative contents of each element in the 16-atomic cluster formulas of the γ-phase and γ'-phase, and calculate the elastic moduli of the γ'-phase and γ-phase; specifically: The contents of the γ-phase and γ'-phase are equal to the volume fractions of the γ-phase and γ'-phase, where the content of the γ-phase is equal to 1 - x of the content of the 16-atomic cluster formula of the γ-phase, and the content of the γ'-phase is equal to x of the content of the 16-atomic cluster formula of the γ'-phase; and the elastic moduli of the γ-phase and γ'-phase are in direct proportion to the solid solution amount at.% of each element in the 16-atomic cluster formulas of the γ-phase and γ'-phase, and the elastic moduli of the γ-phase and γ'-phase are calculated; Step 5: Calculate the elastic modulus of the alloy from the 16-atomic cluster formula; The calculated value of the alloy elastic modulus is equal to the sum of the product of the elastic modulus of the γ-phase and the volume fraction of the γ-phase and the product of the elastic modulus of the γ'-phase and the volume fraction of the γ'-phase.

2. A method for designing the mechanical properties of an alloy based on the 16-atom cluster of an aluminum-nickel-copper industrial alloy according to claim 1, characterized in that, Among the three types of elements in Step 1, the γ-phase-like Cu elements include Cu, Ni, Al, Mg, and Mn, the γ'-phase-like Ni elements include Ni, Fe, and Cu, and the γ'-phase-like Al elements include Al, Nb, Si, Cr, Mn, and Fe.

3. A method for designing the mechanical properties of an alloy based on the 16-atom cluster of an aluminum-nickel-copper industrial alloy according to claim 1, characterized in that, Specifically, Step 2.1 is as follows: Through the cluster plus connecting atom model, the γ-phase with the FCC structure and the γ'-phase with the L12 structure in the aluminum-nickel-copper industrial alloy are expressed as 16-atomic cluster formulas carrying the chemical short-range order structure information of the γ-phase and γ'-phase; the alloy composition at.% is directly represented by the 16-atomic cluster formula, including the 16-atomic cluster formulas of the γ-phase and γ'-phase and their contents; where the content (1 - x) of the 16-atomic cluster formula of the γ-phase and the content (x) of the 16-atomic cluster formula of the γ'-phase are respectively equivalent to the contents of the γ-phase and γ'-phase, and the contents of the γ-phase and γ'-phase are respectively equal to the sum of the element contents at.% included in the γ-phase and γ'-phase; The 16-atom cluster formula of the γ' phase in the aluminum-nickel-copper alloy is {Al4Ni8Cu4}. According to the 16-atom cluster formula of the γ' phase, the Al elements in the γ' phase of the aluminum-nickel-copper alloy are determined as follows: the Ni elements in the γ' phase (excluding Cu), and the ratio of the Cu content in the Ni elements in the γ' phase is 1:2:

1.

4. A method for designing the mechanical properties of an alloy based on the 16-atom cluster of an aluminum-nickel-copper industrial alloy according to claim 3, characterized in that, The specific content of step 2.2 is as follows: According to the classification results of the three elements of γ-phase-like Cu element, γ'-phase-like Ni element, and γ'-phase-like Al element in the cupronickel alloy in Step 1, the 16-atom cluster formula of the γ-phase is expressed as {(Cu, Ni, Al, Mg, Mn) 16} 1-x ; the 16-atom cluster formula of the γ'-phase is expressed as {{(Al, Nb, Si, Cr, Mn, Fe)4(Ni, Fe, Cu) 12 )} 16} x ; According to the ratio of 1:2:1 in step 2.1, the atomic ratio of the Ni elements in the γ' phase (excluding Cu) to the Al elements in the γ' phase is 2 at the alloy composition atomic fraction at.%, which determines the content of the 16-atom cluster formula of the γ phase and the γ' phase. If the atomic ratio > 2, then the Ni-like elements in the γ′ phase are in excess, and Ni elements are enriched in the γ phase. The content (x) of the 16-atomic cluster type in the γ′ phase is equal to 4 times the content of the Al-like elements in the γ′ phase. At this time, the 16-atomic cluster type of the γ phase is {(Cu, Ni, Mg, Mn) 16} 1-x , and the 16-atomic cluster type of the γ′ phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x ; If the atomic ratio < 2, then the Al element in the γ'-phase is in excess, and the Al element is enriched in the γ-phase. The content (x) of the 16-atomic cluster type in the γ'-phase is equal to twice the Ni-like element in the γ'-phase and does not include the content of Cu. At this time, the 16-atomic cluster type of the γ-phase is {(Cu, Ni, Mg, Mn) 16} 1-x , and the 16-atomic cluster type of the γ'-phase is {(Al, Nb, Si, Cr, Mn, Fe)4((Ni, Fe)8Cu4) 12} x ; Since in step 2.1, the content of the 16-atom cluster formula of the γ phase (1 - x) and the content of the 16-atom cluster formula of the γ' phase (x) are respectively equivalent to the content of the γ phase and the γ' phase, thus, the calculation method for the content of the γ phase and the γ' phase is obtained, and the 16-atom cluster formula of the aluminum-nickel-copper alloy is established.

5. A method for designing the mechanical properties of an alloy based on the 16-atom cluster of an aluminum-nickel white copper industrial alloy according to claim 4, characterized in that, The specific content of step 4 is as follows: Step 4.1, calculate the content of each element in the 16-atom cluster formula of the γ phase and the γ' phase. It is determined that at the atomic fraction at.%, the distribution ratios of Mn as the Cu element in the γ phase and the Al element in the γ' phase are 6 / 7 and 1 / 7 respectively, and the distribution ratio of Fe as the Ni element in the γ' phase and the Al element in the γ' phase is 1 / 2; the γ phase is a Cu-based solid solution, and the γ' phase is a Ni3Al-based solid solution. If the atomic ratio > 2, the Ni content in the Ni elements in the γ' phase is in surplus, and the content of the Al elements in the γ' phase is fixed; the Al content in the 16-atom cluster formula of the γ' phase is the Al content in the nominal composition at.% of the alloy; the Ni content in the 16-atom cluster formula of the γ' phase is 2 times the content of the Al elements in the γ' phase minus Fe / 2; the Cu content in the 16-atom cluster formula of the γ' phase is 1 times the content of the Al elements in the γ' phase; the Ni content and the Cu content in the 16-atom cluster formula of the γ phase are equal to the total Ni and Cu contents in the nominal composition at.% of the alloy minus the Ni content and the Cu content in the Ni elements in the γ' phase in the 16-atom cluster formula of the γ' phase. If the atomic ratio < 2, the Al content in the Al elements in the γ' phase is in surplus; the content of the Ni elements in the γ' phase is fixed; the content of the Al elements in the γ' phase in the 16-atom cluster formula of the γ' phase is also 0.5 times the content of the Ni elements in the γ' phase (excluding Cu), that is, Ni + Fe / 2; the Al content in the 16-atom cluster formula of the γ' phase is the Al content in the nominal composition at.% of the alloy minus Nb + Cr + Si + Fe / 2 + Mn / 7; the Ni content in the 16-atom cluster formula of the γ' phase is the Ni content in the nominal composition at.% of the alloy; the Cu content in the 16-atom cluster formula of the γ' phase is 0.5 times the content of the Ni elements in the γ' phase (excluding Cu), that is, Ni + Fe / 2; the Al content and the Cu content in the 16-atom cluster formula of the γ phase are equal to the total Al and Cu contents in the nominal composition at.% of the alloy minus the Al content and the Cu content in the 16-atom cluster formula of the γ' phase. Thus, the content of each element in the 16-atom cluster formula of the γ phase and the γ' phase is obtained. Step 4.2, calculate the relative content of each element, elastic modulus, and the specific expression of the 16-atom cluster formula in the γ-phase and γ'-phase. For the content of each element in the γ-phase and γ'-phase obtained in Step 4.1, after normalization respectively, obtain the relative content of each element in the γ-phase and γ'-phase. For the elastic modulus of the γ-phase, multiply the relative content of each element in the γ-phase by the elastic modulus of each element and sum them up to obtain the elastic modulus of the γ-phase. For the elastic modulus of the γ'-phase, consider the sum of the relative contents of Ni3Nb and Ni3Al in the γ'-phase as 1. The elastic modulus of the γ'-phase consists of two parts: Ni3Nb and Ni3Al. From the content of each element obtained in Step 4.1 in the γ'-phase, after normalization, obtain the relative content of Nb in the γ'-phase. The relative content of Ni3Nb is equal to the relative content of Nb in the γ'-phase multiplied by 4, and then obtain the relative content of Ni3Al. Obtain the elastic modulus of the γ'-phase according to the elastic moduli of Ni3Nb and Ni3Al. Finally, multiply the relative content of each element in the γ-phase and γ'-phase by 16 to obtain the specific expression of each element in the 16-atom cluster formula of the γ-phase and γ'-phase.

6. A method for designing the mechanical properties of an alloy based on the 16-atomic cluster of an aluminum-nickel white copper industrial alloy according to claim 5, characterized in that, The specific content of Step 5 is as follows: Based on the volume fractions of the γ phase and γ' phase obtained in step 3 and the elastic moduli of the γ phase and γ' phase obtained in step 4, according to E 合金 = E γ V γ + E γ′ V γ′ , where E represents the elastic modulus, V represents the volume fraction of the alloy phase, and V1 + V2 = 1; the elastic modulus of the alloy calculated from the 16-atom cluster formula is obtained.

7. A material composition design method based on the 16-atom cluster type of aluminum-nickel white copper industrial alloy, characterized in that, From the 16-atom cluster formula of the alloy obtained by the method described in any one of Claims 1-6, obtain the elastic moduli of the γ-phase and γ'-phase, and adjust the volume fractions of the γ-phase and γ'-phase to obtain the target alloy with the elastic modulus.

8. A method for designing the material composition based on the 16-atomic cluster of aluminum-nickel white copper industrial alloy according to claim 7, characterized in that It includes the following steps: Step 1, select an industrial alloy and related heat treatment systems that meet the elastic modulus design requirements. Step 2, obtain the elastic modulus of the alloy phase according to the 16-atom cluster formula of the alloy. Calculate the volume fractions of the γ-phase and γ'-phase required to reach the target elastic modulus, and obtain the 16-atom cluster formula of the target alloy. Step 3, use the 16-atom cluster formula of the target alloy to convert it into atomic percentage and mass percentage, and obtain the specific composition of the mass percentage of the target alloy. Step 4, according to the specific composition of the mass percentage of the target alloy, conduct metal raw material ratio and melting to produce an ingot. Conduct heat treatment and tensile test on the ingot. Finally, screen out the alloy composition that reaches the target elastic modulus.

Images