CN109657382B - Preparation method of Fe-Cu-C alloy material with preset hardness - Google Patents
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Abstract
The invention relates to a preparation method of a Fe-Cu-C alloy material with preset hardness, belonging to the field of material research methods and technologies. According to the method, calphad phase diagram calculation, first sex principle calculation and multiple diffusion couple experiments are comprehensively utilized, and an 'atomic arrangement-alloy component-synthesis temperature-phase structure-elastic modulus-alloy hardness' large database of an Fe-Cu-C system is established, so that alloy component, synthesis temperature and phase composition information of the Fe-Cu-C alloy with target hardness can be rapidly obtained, and the method is directly used for guiding preparation of the Fe-Cu-C alloy with high hardness. Compared with the traditional material design method, the method has stronger pertinence and purpose, and after a database with large hardness of Fe-Cu-C alloy is established, the database can be repeatedly used for guiding the preparation of Fe-Cu-C alloy with different target hardness, so that the cost of manpower and material resources is greatly saved.
Description
Technical Field
The invention belongs to the technical field of material research methods, and particularly relates to a preparation method of a Fe-Cu-C alloy material with preset hardness.
Background
The iron and steel material based on Fe-C alloy is the most used metal material for human, has high hardness, good mechanical property, abundant resources and low cost, has wide application in various fields of social production and life, is an indispensable strategic basic industrial product, and is known as industrial grain. Almost all industrial processes in industrialized countries start from the wide application of steel materials, and the steel industry directly determines the industrialized basis of the whole country, and even under the heavy tide that the global industry is actively converted into the novel industrialization, the steel industry is still a basic standard for evaluating the industrialized level of a country.
However, the conventional Fe-C alloy cannot meet the requirements of high-grade fields such as aviation, aerospace, medical treatment, nuclear energy, deep space exploration, national defense equipment and the like due to the limitation of material performance. The Cu element in the Fe-Cu-C alloy can form a solid solution phase in the alloy to improve the hardness of the alloy, and meanwhile, the better heat conductivity of Cu also improves the high-temperature performance of the Fe-Cu-C alloy. However, improper Cu content can increase the hot brittleness of the Fe-Cu-C alloy in the rolling process, greatly increase the manufacturing difficulty of the Fe-Cu-C alloy, and limit the application range of the Fe-Cu-C alloy.
First theory of things calculation (the First-Principle calculations) is a theoretical analysis method based on density functional theory, which uses only 5 basic physical constants: m is m 0 、e、h、c、k b The state and the property of the microscopic system can be reasonably predicted without depending on any empirical parameters. The key to density functional theory (DFT, density Functional Theory) is to distribute the electron density no longer as an electron wave function, but as a heuristic function, the total energy E is expressed as a functional of the electron density. The first principle is calculated by the method that the basic principle is to solve the Kohn-Sham equation of the density functional theory by a pseudo potential method: f [ ρ ]]＝<Φ|T+V|Φ>The total energy and charge density spatial distribution of the multi-electron system is obtained.
Diffusion couple experiments are based on the phenomenon of inter-diffusion of interfacial elements, the cause of which is explained from the thermodynamic point of view by the principle of entropy increase. The interdiffusion of elements at the interface results in the generation of new compounds or solid solutions at the interface, and a single diffusion couple experiment can obtain samples of multiple components due to the non-uniformity of diffusion. The general procedure for performing diffusion couple experiments was: 1) Preparing a diffusion element; 2) Forming metallurgical bonding at the interface of each diffusion element; 3) The sample is heat treated to form a specified phase structure.
In order to precisely control the alloy components of the Fe-Cu-C alloy to obtain the Fe-Cu-C alloy with the target hardness and avoid blindly setting parameters to prepare the alloy material, a novel preparation method of the Fe-Cu-C alloy material with the preset hardness needs to be developed for guiding the preparation of the target Fe-Cu-C alloy material.
Disclosure of Invention
The invention aims to provide a preparation method of a Fe-Cu-C alloy material with preset hardness, corresponding parameters of the Fe-Cu-C alloy with preset hardness can be quickly obtained by establishing a large database of a Fe-Cu-C alloy system, the preparation method has stronger pertinence, the cost of manpower and material resources is saved, and the efficiency of the material preparation process is improved.
The aim of the invention is achieved by the following technical scheme:
a preparation method of a Fe-Cu-C alloy material with preset hardness comprises the following steps:
(1) Substituting a mathematical fitting thermodynamic model, a normal solution thermodynamic model and an R-K thermodynamic model into phase diagram calculation by using a Calphad phase diagram calculation method to perform iterative calculation to obtain thermodynamic parameters of the Fe-Cu-C system and construct a phase diagram database of the Fe-Cu-C system;
(2) Calculating an elastic constant matrix of the Fe-Cu-C alloy material at a specified composition and temperature by using a first sexual principle calculation method, calculating bulk modulus and shear modulus by using a classical fitting formula, and calculating the theoretical hardness of the Fe-Cu-C alloy material by using an empirical formula;
(3) Preparing an experimental sample by using a multi-element diffusion couple experimental method, and carrying out high-resolution material performance characterization on the sample to obtain experimental data of phase structure, alloy components, elastic modulus and alloy hardness of the material;
(4) Correlating and verifying the calculation and experimental results, and establishing a large database of the Fe-Cu-C alloy system;
(5) And obtaining corresponding preparation parameters from the large database according to the preset hardness of the Fe-Cu-C alloy material, and finally obtaining the Fe-Cu-C alloy material with the preset hardness according to the obtained parameters.
The three material research methods of the Calphad phase diagram calculation method, the first principle calculation method and the multi-element diffusion couple experiment method are used for jointly serving the establishment of an 'atomic arrangement-alloy composition-synthesis temperature-phase structure-elastic modulus-alloy hardness' large database of the Fe-Cu-C system, and can respectively obtain partial material information and correlation of the partial material information of the large database of the Fe-Cu-C system.
In the step (1), iterative computation is carried out by using Pandat software, thermodynamic parameters of the researched Fe-Cu-C system are optimized by using a Calphad phase diagram computing method, and phase balance is computed, so that an accurate phase diagram of the Fe-Cu-C system and the relationship among alloy components, synthesis temperature and phase structure are obtained.
The Calphad phase diagram calculation method is a widely used thermodynamic system optimization method, and by using the method, a system phase diagram database can be obtained, so that an accurate phase diagram of any component of a system at any temperature can be obtained, and the relationship among alloy components, synthesis temperature and phase structure in the system can also be obtained by analysis, and the main steps for optimizing thermodynamic parameters of a Fe-Cu-C system by using the method are as follows:
step 1: collecting thermodynamic experimental data of an Fe-Cu-C system in a literature, selecting a thermodynamic model describing the Gibbs free energy of the Fe-Cu-C system, describing the Gibbs free energy of a pure component by adopting a mathematical fitting model, describing the Gibbs free energy of a liquid phase and other solid solution phases in the system by adopting a normal solution model, and describing an excess Gibbs free energy part of a free energy expression in the normal solution model by adopting an R-K thermodynamic model;
step 2: the mathematical fitting model and the normal solution model adopt different Gibbs free energy expressions, and the Gibbs free energy expression of the mathematical fitting model is as follows:
G m ＝a+b×T+c×T×lnT+∑d n T n 1.1
in the formula 1.1, a, b, c and d are fitting parameters;
the gibbs free energy expression for the regular melt model is:
in the formula (1.2), E g represents the excess Gibbs free energy, which is described using the R-K model as:
E G＝∑ i,j,k y′ i y′ j y″ k L i,j:k +∑ i,j,k y′ k y″ i y″ j L k:i,j 1.3
in formula 1.3, L i,j:k And L k:i,j Unknown parameters to be optimized, which represent the interaction parameters of i and j in the first sub-lattice when the second sub-lattice is filled with k components; l (L) k:i,j Meaning similar;
step 3: inputting the initial values of unknown parameters in 1.1 and 1.2, L i,j:k ＝L k:i,j ＝10000+10*T；
Step 4: unknown parameters L using Calphad thermodynamic optimization software Thermo-Calc i,j:k And L k:i,j Performing optimization calculation to enable a phase diagram drawn by a Gibbs free energy expression finally determined according to an optimization result to be matched with experimental data, so as to obtain correct parameters;
step 5: writing parameters of the Gibbs free energy into a tdb file according to a specific format to complete the construction of a system phase diagram database;
step 6: and calculating a phase diagram of the Fe-Cu-C system through a known phase diagram database to obtain the phase diagram of the Fe-Cu-C system and the relationship among alloy components, temperature and phase structure.
In step (1), the phase diagram database contains thermodynamic properties of entropy, enthalpy, activity and chemical potential of the Fe-Cu-C system, and can be used to obtain a phase diagram of the Fe-Cu-C system with any composition or any temperature.
In the step (1), an MQM model is usually used in the prior art, but the model has poor universality and cannot be applied to mainstream calphad phase diagram calculation software Pandat, but a phase diagram database established by the model selected by the invention is more accurate.
In the step (2), the stability of each constituent phase in a research system is determined by using a first principle calculation method; and calculating the theoretical hardness of each constituent phase by adopting a stress-energy method to obtain the relationship among the Fe-Cu-C system phase structure, the elastic modulus and the alloy hardness.
The first principle computing method is based on quantum mechanics theory, and under the condition that no external parameter input is needed, various properties of the material are obtained by researching interaction of electron clouds among atoms, so that the method is a common material research method.
The first sexual principle calculation software used in the invention is VASP, and the new function added in the version 4.5 of the VASP software is used when calculating the elastic modulus, so that the elastic constant of a given system can be directly calculated, the complicated calculation flow of the stress-capacity method used in the past for calculating the elastic constant is avoided, and the calculation result is more reliable.
The main steps for calculating the theoretical hardness of each constituent phase of the phase structure of the Fe-Cu-C system by the first sexual principle are as follows:
step 1: finding out theoretical unit cell parameters of one of the constituent phases of the Fe-Cu-C system in a literature, carrying out calculation in first sexual principle calculation software VASP, setting calculation conditions ISIF=3 at the moment, performing relaxation calculation on input unit cells, and obtaining unit cell parameters of the constituent phases accurately from calculation results;
step 2: the accurate unit cell parameters obtained in the step 1 are put into VASP software, the calculation condition at the moment is set to be ISIF=0, and static calculation is carried out on the input unit cell to obtain the ground state energy E of the obtained constituent phase 0 ；
Step 3: selecting an alloy component at the Fe-rich end, constructing a unit cell using the unit cell parameters calculated in step 2, setting IBRION=6, ISIF=3, NFREE=4 in VASP software, and calculating the intrinsic elastic constant (including C 11 ，C 12 ，C 44 )；
Step 4: for the system selected in the invention, the elastic constants calculated in step 3 are brought into the following formulas 1.4 and 1.5, and the bulk modulus B and the shear modulus G of the material are calculated V ；
The bulk modulus B and the shear modulus G are then calculated V Carried into the following formula 1.6, calculate Young's modulus E;
E＝9BG V (3B+G V ) 1.6
finally, the calculated bulk modulus B and shear modulus G V Brought into the empirical formula 1.7, the microhardness H of the material is calculated V ；
H V ＝2(k 2 G V ) 0.585 -3 1.7
Wherein k=b/G V 。
In the step (3), an experimental sample is prepared by using a multi-element diffusion couple experimental method, and high-resolution material performance characterization is carried out on the sample, so that experimental data of phase structure, alloy composition, elastic modulus and alloy hardness of the material are obtained, and are associated with Calphad phase diagram calculation and first principle calculation data.
The Fe-Cu-C alloy with different alloy components can be obtained by preparing a multi-element diffusion couple sample and then carrying out an annealing experiment on the sample, and experimental data of the phase structure, the alloy components, the elastic modulus and the alloy hardness of the Fe-Cu-C alloy can be obtained after the alloy is characterized.
The main steps of the multi-element diffusion couple experiment on the Fe-Cu-C alloy are as follows:
step 1: the Fe-C alloy is used as a diffusion couple, pure Fe and pure Cu are used as diffusion couples, the surfaces of three materials are finely polished, the three materials are tightly contacted by a clamp, and then the three materials are bound by molybdenum wires, so that metallurgical bonding is achieved;
step 2: placing the bundled sample into a annealing furnace at a temperature of less than 10 -3 Annealing treatment is carried out under the vacuum condition of Pa, the annealing temperature is 1000 ℃, and the annealing time is 240 hours;
step 3: cutting the sample after withdrawal, observing the diffusion section by SEM, and measuring the components by EDS to obtain phase structure and alloy component data;
step 4: and (3) carrying out nano indentation experiments on the selected phase structure area in the sample diffusion section to obtain the elastic modulus and alloy hardness of the selected phase structure of the sample.
The Calphad phase diagram calculation, the first sexual principle calculation and the multi-element diffusion couple experimental process are carried out simultaneously, three research methods adopted by the invention can be carried out in parallel, and the obtained results can be mutually verified to determine the reliability.
Compared with the prior art, the invention has the following beneficial effects:
(1) The invention can quickly obtain the relation between the hardness performance of the Fe-Cu-C alloy and the alloy components, the synthesis temperature and the phase structure by establishing a big database of the atomic arrangement-alloy components-the synthesis temperature-the phase structure-the elastic modulus-the alloy hardness of the Fe-Cu-C alloy system, thereby preparing the Fe-Cu-C alloy material with preset hardness in a targeted way, and having important significance for the alloy hardness mechanism recognition and the product research and development of the Fe-Cu-C alloy;
(2) Compared with the traditional material design method, the material design method has stronger pertinence, saves more manpower and material resource cost, and improves the material preparation efficiency.
Drawings
FIG. 1 is a schematic diagram of a research method flow and principle of the invention;
FIG. 2 is an isothermal cross section of a ternary Fe-Cu-C phase diagram at 1000℃calculated from a Calphad phase diagram, wherein the abscissa indicates the C content and the ordinate indicates the Fe content;
FIG. 3 is a sample diffusion interfacial electron microscopy image after performing a multiple diffusion couple experiment at 1000 ℃;
FIG. 4 is a stress-strain curve obtained by nanoindentation experiments.
Detailed Description
The invention will now be described in more detail with reference to the accompanying drawings and examples, which are included by way of illustration, but not limitation.
The invention discloses a preparation method of Fe-Cu-C alloy material with preset hardness, and fig. 1 is a flow chart and a schematic diagram of a research method of the invention, and as can be seen from fig. 1, the preparation of Fe-Cu-C alloy material with preset hardness is realized by adopting a method of Calphad phase diagram calculation combined with first principle calculation and multiple diffusion couple experiments.
In order to obtain a phase diagram database of an Fe-Cu-C system, three thermodynamic models are adopted in Calphad phase diagram calculation to describe the Gibbs free energy of the system, the Calphad phase diagram calculation method is used for obtaining the synthesis temperature, the composition and the phase structure information of the Fe-Cu-C alloy, the other two methods are used for obtaining other information in the diagram, the information is finally related to each other, a large database of the Fe-Cu-C alloy is established, the large database is queried, the preparation parameters of the Fe-Cu-C alloy with the preset hardness can be obtained, and the corresponding alloy material with the preset hardness can be prepared by using a diffusion experiment.
Examples
(1) Firstly, carrying out Calphad phase diagram calculation on an Fe-Cu-C alloy system to establish a phase diagram database of the system, wherein the thermodynamic model is as follows: mathematical fitting models, regular melt models, and R-K thermodynamic models.
In the procedure described in the summary of the invention, the initial parameters are set to be
The suspension conditions are: in use +.>
In the phase diagram of the parameters, the points represented by w% (C) =8 and t=2380K are on the Liquid phase boundary (the suspension conditions are given by experimental data in the literature), and the Liquid phase parameters of the obtained C-Fe binary system are: />
All thermodynamic parameters in the Fe-Cu-C system are calculated by the same method, and a phase diagram database is established as follows:
according to the thermodynamic parameters, a phase diagram database is established to obtain an accurate phase diagram of the system at 1000 ℃ as shown in fig. 2, and the relationship among alloy components, synthesis temperature and phase structure of the Fe-Cu-C system is obtained by analyzing the phase structure and components in the diagram.
(2) The calculation of the stable solid phase of the Fe-Cu-C system by combining the first sexual principle comprises the following steps: fcc phase, bcc phase, and Hcp phase.
Setting different initial configurations for each phase, when calculating the stability of the Fcc phase, setting up an initial configuration of a=b=c=1.12 nm, an atomic number of α=β=γ=90° as 16 face-centered cubic cells, putting the cells into VASP calculation software, setting a calculation condition ISIF=3, performing relaxation calculation on input cells, and obtaining a cell parameter of accurate composition phase from a calculation result of a=b=c= 1.12568nm, α=β=γ=90°;
then the obtained accurate unit cell parameters are re-carried into VASP software, the calculation condition at the moment is set to be ISIF=0, and static calculation is carried out on the input unit cell to obtain the ground state energy E of the obtained constituent phase 0 The formation enthalpy value of the phase is Hf= -69193, a negative value indicates that the phase is a stable phase, the ground state energy of other two phases is calculated by using the same method, and the result indicates that three solid phases in the system are all stable phases.
Selecting an alloy component at the Fe-rich end, constructing a unit cell using the obtained unit cell parameters, and setting I in VASP softwareBrion=6, isif=3, nfree=4, and the material intrinsic elastic constant (including C 11 ，C 12 ，C 44 ) The method comprises the steps of carrying out a first treatment on the surface of the The resulting elastic constants were then taken into the following formulas 1.3 and 1.4, and the bulk modulus B and shear modulus G of the material were calculated V 。
And then calculate the bulk modulus B and the shear modulus G V Is respectively brought into the formula 1.5 and the formula 1.6, and the Young's modulus E and the microhardness H are calculated V The results are shown in Table 1 below:
TABLE 1
(3) Smelting pure Cu, pure Fe and Fe-5C alloy with mass fraction of 5%, preparing Fe-Cu-C multielement diffusion couple, heat treating diffusion couple sample at 1000 ℃ for 240 hours, quenching, sampling, finally using EDS to characterize sample composition, SEM to observe sample morphology and obtain sample phase composition, and nanoindentation to obtain sample experimental microhardness, wherein the results are shown in the following table 2.
Fig. 3 is a graph of a sample diffusion interface electron microscope after a multi-element diffusion couple experiment at 1000 ℃, and as can be seen from fig. 3, there are three phases in the electron microscope graph, two Fcc phases and Graphite phases in the phase diagram of fig. 2 are corresponded, the correctness of the phase diagram calculation is confirmed again, and meanwhile, the relationship of the alloy component-synthesis temperature-phase structure can be obtained by measuring the sample component through EDS.
FIG. 4 is a stress-strain curve obtained by nanoindentation experiments from which the experimental elastic modulus of the sample was 267.424GPa and the hardness value was 647.
TABLE 2
(4) With the alloy components as the associated data, the calculated microhardness and the experimentally obtained microhardness have small data errors (relative error < 6%) and the variation trend is the same, which indicates that the calculated data and the experimental data are both more reliable, so that a large database of 'atomic arrangement-alloy components-synthesis temperature-phase structure-elastic modulus-alloy hardness' of the Fe-Cu-C alloy at 1000 ℃ can be established, as shown in the following table 3.
TABLE 3 Table 3
(5) According to the predetermined hardness H of Fe-Cu-C alloy V The alloy composition of the corresponding performance read from the large database is wt.% (Fe) =97.3 to 97.5, wt.% (Cu) =0 to 0.5, and wt.% (Fe) =2.5 to 2.6, and the phase structure is Fcc phase+graphite phase, and the Fe-Cu-C alloy with desired hardness can be obtained by heat treatment at 1000 ℃.
Claims (6)
1. A preparation method of a Fe-Cu-C alloy material with preset hardness comprises the following steps:
(1) Substituting a mathematical fitting thermodynamic model, a normal solution thermodynamic model and an R-K thermodynamic model into phase diagram calculation by using a Calphad phase diagram calculation method to perform iterative calculation to obtain thermodynamic parameters of the Fe-Cu-C system and construct a phase diagram database of the Fe-Cu-C system;
(2) Calculating an elastic constant matrix of the Fe-Cu-C alloy material at a specified composition and temperature by using a first sexual principle calculation method, calculating bulk modulus and shear modulus by using a classical fitting formula, and calculating the theoretical hardness of the Fe-Cu-C alloy material by using an empirical formula;
(3) Preparing an experimental sample by using a multi-element diffusion couple experimental method, and carrying out high-resolution material performance characterization on the sample to obtain experimental data of phase structure, alloy components, elastic modulus and alloy hardness of the material;
(4) Correlating and verifying the calculation result and experimental data to establish a large database of the Fe-Cu-C alloy system;
(5) Obtaining corresponding preparation parameters from the large database according to the preset hardness of the Fe-Cu-C alloy material, and finally preparing the Fe-Cu-C alloy material with the preset hardness according to the obtained parameters;
in the step (1), the main steps of optimizing thermodynamic parameters of the Fe-Cu-C system by using a Calphad phase diagram calculation method are as follows:
step 1: collecting thermodynamic experimental data of an Fe-Cu-C system in a literature, selecting a thermodynamic model describing the Gibbs free energy of the Fe-Cu-C system, describing the Gibbs free energy of a pure component by adopting a mathematical fitting model, describing the Gibbs free energy of a liquid phase and other solid solution phases in the system by adopting a normal solution model, and describing an excess Gibbs free energy part of a free energy expression in the normal solution model by adopting an R-K thermodynamic model;
step 2: the mathematical fitting model and the normal solution model adopt different Gibbs free energy expressions, and the Gibbs free energy expression of the mathematical fitting model is as follows:
G m ＝a+b×T+c×T×lnT+∑d n T n 1.1
in the formula 1.1, a, b, c and d are fitting parameters;
the gibbs free energy expression for the regular melt model is:
in the formula (1.2), E g represents the excess Gibbs free energy, which is described using the R-K model as:
E G＝∑ i,j,l y′ i y′ j y″ l L i,j:l +∑ i,j,l y′ l y″ i y″ j L l:i,j 1.3
in formula 1.3, L i,j:l And L l:i,j To the unknown parameters to be optimized, L i,j:l Indicating that when the second sub-lattice is filled withWhen the component I is full, the interaction parameters of i and j in the first sub-lattice are equal to each other; l (L) l:i,j Meaning similar;
step 3: inputting the initial values of unknown parameters in 1.1 and 1.2, L i,j:l ＝L l:i,j ＝10000+10×T；
Step 4: known parameter L using Calphad thermodynamic optimization software Thermo-Calc i,j:k And L k:i,j Performing optimization calculation to enable a phase diagram drawn by a Gibbs free energy expression finally determined according to an optimization result to be matched with experimental data, so as to obtain correct parameters;
step 5: writing parameters of the Gibbs free energy into a tdb file according to a specific format to complete the construction of a system phase diagram database;
step 6: calculating a phase diagram of the Fe-Cu-C system through a known phase diagram database to obtain the phase diagram of the Fe-Cu-C system and the relationship among alloy components, temperature and phase structure;
in the step (1), the phase diagram database contains thermodynamic properties of entropy, enthalpy, activity and chemical potential of the Fe-Cu-C system, and is used for obtaining a phase diagram of the Fe-Cu-C system with any component or any temperature.
2. The method of claim 1, wherein in the step (1), the mathematical fitting model is used to describe gibbs free energy of pure components, the normal solution model is used to describe gibbs free energy of liquid phase and other solid solution phases in the system, and the R-K thermodynamic model is used to describe excess gibbs free energy portion of free energy expression in the normal solution model.
3. The method for producing a Fe-Cu-C alloy material having a predetermined hardness according to claim 1, wherein in the step (2), the bulk modulus B and the shear modulus G of the Fe-Cu-C alloy material at the specified composition and temperature are measured V Substituting into the following empirical formula to obtain the microhardness H of the Fe-Cu-C alloy material V ：
H V ＝2(k 2 G V ) 0.585 -3；
In the above formula, k=b/G V 。
4. The method for producing a Fe-Cu-C alloy material of a predetermined hardness as set forth in claim 1, wherein in step (2), the first principle of properties calculation method comprises the specific steps of:
step 1: finding out theoretical unit cell parameters of one of the constituent phases of the Fe-Cu-C system in a literature, carrying out calculation in first sexual principle calculation software VASP, setting calculation conditions ISIF=3 at the moment, performing relaxation calculation on input unit cells, and obtaining unit cell parameters of the constituent phases accurately from calculation results;
step 2: the accurate unit cell parameters obtained in the step 1 are put into VASP software, the calculation condition at the moment is set to be ISIF=0, and static calculation is carried out on the input unit cell to obtain the ground state energy E of the obtained constituent phase 0 ；
Step 3: selecting an alloy component at the Fe-rich end, constructing a unit cell by using the unit cell parameters calculated in the step 2, setting IBRION=6, ISIF=3 and NFREE=4 in VASP software, and calculating a material intrinsic elastic constant matrix C of the selected alloy component 11 ，C 12 ，C 44 ；
Step 4: for the selected system, the elastic constants calculated in the step 3 are respectively brought into the following classical fitting formulas, and the bulk modulus B and the shear modulus G of the material are calculated V ：
And then calculate the bulk modulus B and the shear modulus G V The Young's modulus E is calculated by substituting the following formula:
E＝9BG V (3B+G V )；
finally, the calculated bulk modulus B and shear modulus G V The microhardness H of the material is calculated by taking into consideration the following empirical formula V ：
H V ＝2(k 2 G V ) 0.585 -3
Wherein k=b/G V 。
5. The method for producing a Fe-Cu-C alloy material of predetermined hardness as set forth in claim 1, wherein in step (4), the atomic arrangement, alloy composition, synthesis temperature, phase structure, elastic modulus and alloy hardness of the Fe-Cu-C alloy system in the large database are correlated with each other.
6. The method for producing a Fe-Cu-C alloy material of predetermined hardness according to claim 1, wherein the Calphad phase diagram calculation method, the first principle of nature method and the multiple diffusion couple experimental method are performed simultaneously.
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