CN109657382A - A kind of preparation method of the Fe-Cu-C alloy material of predetermined hardness - Google Patents
A kind of preparation method of the Fe-Cu-C alloy material of predetermined hardness Download PDFInfo
- Publication number
- CN109657382A CN109657382A CN201811598373.8A CN201811598373A CN109657382A CN 109657382 A CN109657382 A CN 109657382A CN 201811598373 A CN201811598373 A CN 201811598373A CN 109657382 A CN109657382 A CN 109657382A
- Authority
- CN
- China
- Prior art keywords
- alloy
- phase
- parameter
- free energy
- model
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Granted
Links
Classifications
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2111/00—Details relating to CAD techniques
- G06F2111/10—Numerical modelling
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/08—Thermal analysis or thermal optimisation
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/18—Manufacturability analysis or optimisation for manufacturability
Abstract
The present invention relates to a kind of preparation methods of the Fe-Cu-C alloy material of predetermined hardness, belong to investigation of materials method and technique field.This method comprehensive utilization of C alphad PHASE DIAGRAM CALCULATION, first-principles calculations and multi-component diffusion are occasionally tested, by " Atomic Arrangement-alloying component-synthesis temperature-phase structure-elasticity modulus-alloy rigidity " large database concept for establishing Fe-Cu-C system, it can be quickly obtained alloying component, synthesis temperature and the phase composition information of the Fe-Cu-C alloy of aimed hardness, be directly used in the preparation for instructing the Fe-Cu-C alloy of high rigidity.Compared with traditional material design method, the specific aim and purpose of this method are stronger, after setting up the hardness large database concept of Fe-Cu-C alloy, the preparation that the database instructs the Fe-Cu-C alloy of different target hardness can be recycled, manpower and material resources cost is greatly saved.
Description
Technical field
The invention belongs to investigation of materials method and technique fields, and in particular to a kind of Fe-Cu-C alloy material of predetermined hardness
The preparation method of material.
Background technique
Steel material based on Fe-C alloy is the most commonly used metal material of the mankind, and hardness is high, mechanical performance
It is good, it is resourceful, it is at low cost, it suffers from and is widely applied in the every field of social production life, be indispensable strategy
Property basic industries product, thus it is known as " industrial grain ".The industrial process of almost all of industrialized country is all from steel
What the extensive use of material started, steel industry directly determines the industrialization basis of entire country, even in global industry
Under the megatrend actively changed to new industrialization, steel and iron industry is still to evaluate the basic mark of a national industrialized level
It is quasi-.
However, traditional Fe-C alloy due to the limitation of material property be already unable to satisfy Aeronautics and Astronautics, medical treatment, nuclear energy,
The demand of the high leading-edge field such as deep space exploration and defence equipment.Cu element in Fe-Cu-C alloy can form solid in the alloy
Molten phase is to promote the hardness of alloy, while the better thermal conductivity of Cu also improves the high-temperature behavior of Fe-Cu-C alloy.However, not
Appropriate Cu content will increase the red brittleness of Fe-Cu-C alloy during the rolling process, considerably increase the manufacture of Fe-Cu-C alloy
Difficulty limits the use scope of Fe-Cu-C alloy.
First-principles calculations (the First-Principle calculations) are based on density functional theory
A kind of theoretical analysis method, it is only with 5 physics constants: m0、e、h、c、kbAnd any empirical parameter is not depended on
The state and property of reasonable prediction microsystem.Density functional theory (DFT, Density Functional Theory)
Crucial place is that electron density distribution is not re-used as electron wave function distribution, but as tentative function, total energy E expression
For the functional of electron density.The calculation method of first principle is that its basic principle is that Density functional reason is solved by pseudopotential method
The Kohn-Sham equation of opinion: F [ρ]=<Φ | T+V | Φ>, obtain the total energy and charge density spatial distribution of polyelectron system.
Diffusion couple tests the phase interdiffusion phenomenon based on element between interface, and this phenomenon Producing reason is from thermodynamic (al) angle
It is that entropy increases theorem that degree, which goes to explain,.Phase counterdiffusion of the element in interface has led to new compound or solid solution in interface
It generates, due to the inhomogeneities of diffusion, One Diffusion Process occasionally tests the sample of available multiple ingredients.It is diffused and occasionally tests
General step are as follows: 1) prepare diffusion member；2) interface of each diffusion member is made to form metallurgical bonding；3) sample is heat-treated, is made
Sample forms specified phase structure.
In order to control the alloying component of Fe-Cu-C alloy accurately to obtain the Fe-Cu-C alloy of aimed hardness, avoid blind
Purpose setup parameter prepares alloy material, needs to develop a kind of preparation of the Fe-Cu-C alloy material of novel predetermined hardness
Method, for guidance system for target Fe-Cu-C alloy material.
Summary of the invention
The object of the present invention is to provide a kind of preparation methods of the Fe-Cu-C alloy material of predetermined hardness, by building
The large database concept of vertical Fe-Cu-C alloy system, can be quickly obtained the correspondence parameter of predetermined hardness Fe-Cu-C alloy, the preparation
Method specific aim is stronger, and more use manpower and material resources sparingly cost, improves the efficiency of material preparation process.
The purpose of the present invention is achieved through the following technical solutions:
A kind of preparation method of the Fe-Cu-C alloy material of predetermined hardness, includes the following steps:
(1) utilize Calphad PHASE DIAGRAM CALCULATION method, by Mathematical Fitting thermodynamical model, regular solution thermodynamical model and
R-K thermodynamical model substitutes into PHASE DIAGRAM CALCULATION and is iterated calculating, obtains the thermodynamic parameter of Fe-Cu-C system and constructs Fe-
The phase chart database of Cu-C system；
(2) elasticity of Fe-Cu-C alloy material of the specified ingredient at a temperature of is calculated using first-principles calculations method
Constant matrices calculates body modulus and modulus of shearing using classical fitting formula, recycles empirical equation that Fe-Cu-C is calculated
The theoretical hardness of alloy material；
(3) laboratory sample is prepared using multi-component diffusion idol experimental method, and high-resolution material property characterization is carried out to sample,
Obtain the phase structure, alloying component, the experimental data of elasticity modulus and alloy rigidity of material；
(4) it carries out interrelated to above-mentioned calculating and experimental result and verifies, it is established that the big number of Fe-Cu-C alloy system
According to library；
(5) according to the predetermined hardness of Fe-Cu-C alloy material, corresponding preparation parameter is obtained from the large database concept,
The last Fe-Cu-C alloy material that the predetermined hardness is made according to obtained parameter.
Three kinds of Calphad PHASE DIAGRAM CALCULATION method, first-principles calculations method and multi-component diffusion idol experimental method materials are ground
Method common service is studied carefully in " the Atomic Arrangement-alloying component-synthesis temperature-phase structure-elasticity modulus-alloy of Fe-Cu-C system
The foundation of hardness " large database concept, these three investigation of materials methods can obtain some materials of Fe-Cu-C system large database concept respectively
Information and its interrelated can be mutually authenticated it and obtain the accurate of information by the way that three kinds of methods combine
Property to which the large database concept of research system can not only be set up, and can be with the correctness of self-authentication database.
In step (1), it is iterated calculating using Pandat software, optimizes institute using Calphad PHASE DIAGRAM CALCULATION method
Study the thermodynamic parameter of Fe-Cu-C system, calculating balances each other, obtain Fe-Cu-C system accurate phasor and alloying component,
The relationship of synthesis temperature and phase structure.
Calphad PHASE DIAGRAM CALCULATION method is a kind of widely used thermodynamic system optimization method, with this method may be used
To obtain system phase diagram database, to obtain the accurate phasor of system any ingredient arbitrary temp, also can analyze to obtain body
Alloying component, the relationship of synthesis temperature and phase structure in system optimize the key step of Fe-Cu-C system thermodynamic parameter using it
Are as follows:
Step 1: collecting the thermodynamics experiment data of Fe-Cu-C system in document, choosing description to Fe-Cu-C system, it is lucky
The thermodynamical model of Buss free energy describes the Gibbs free energy of pure constituent element using Mathematical Fitting model, using regular solution
The Gibbs free energy of liquid phase and other solid solution phases in model description system is described regular molten using R-K thermodynamical model
The excess Gibbs free energy part of expressions of free energy in body Model；
Step 2: Mathematical Fitting model and regular solution model use different Gibbs free energy expressions, Mathematical Fitting
The Gibbs free energy expression of model are as follows:
Gm=a+b × T+c × T × lnT+ ∑ dnTn 0.4
In formula 1.1, a, b, c, d are fitting parameter；
The Gibbs free energy expression of regular melt model are as follows:
In formula 1.2,EG indicates superfluous Gibbs free energy, describes surplus Gibbs free energy using R-K model are as follows:
EG=∑i,j,ky′iy'jy″kLi,j:k+∑i,j,ky'ky″iy″jLk:i,j 0.6
In formula 1.3, Li,j:kAnd Lk:i,jTo need the unknown parameter optimized, indicate to be filled with k in second sublattice
When constituent element, the interaction parameter of i and j in first sublattice；Lk:i,jIndicate similar meaning；
Step 3: the initial value of unknown parameter, L in input type 1.1 and 1.2i,j:k=Lk:i,j=10000+10*T；
Step 4: using Calphad thermodynamic optimization software Thermo-Calc to unknown parameter Li,j:kAnd Lk:i,jIt carries out excellent
Change and calculate, the phasor finally drawn according to the Gibbs free energy expression that optimum results determine and experimental data is made to coincide,
Obtain correct parameter；
Step 5: the parameter of Gibbs free energy being write into .tdb file according to specific format, completes system phase diagram data
The building in library；
Step 6: by known phase chart database, calculating the phasor of Fe-Cu-C system, obtain Fe-Cu-C system
The relationship of phasor and alloying component, temperature and phase structure.
In step (1), the phase chart database contain the entropy of Fe-Cu-C system, enthalpy, activity and chemical potential thermodynamics
Property, the phase chart database can be used for obtaining the phasor of the Fe-Cu-C system of any ingredient or arbitrary temp.
In step (1), it is often used MQM model in the prior art, but the universality of the model is very poor, it can not be in mainstream
It is applicable in calphad PHASE DIAGRAM CALCULATION software Pandat, but the phase chart database that the model foundation selected of the present invention rises is more quasi-
Really.
In step (2), the stability that phase is respectively formed in research system is determined using first principle calculation method；Using answering
Power-energy method calculates the theoretical hardness of each composition phase, obtains the pass of Fe-Cu-C system phase structure, elasticity modulus and alloy rigidity
System.
First-principles calculations method is based on quantum-mechanical theory, in the case where not needing the input of any external parameter,
It is a kind of common investigation of materials side by the interaction of electron cloud between research atom to obtain the various properties of material
Method.
The first-principles calculations software that the present invention uses is VASP, has used VASP software 4.5 when calculating elasticity modulus
The new function being added in version can directly calculate the elastic constant of set system, avoid the previous elastic constant that calculates and use
Stress-cumbersome the calculation process of energy force method, and the result calculated is also relatively reliable.
Pass through the key step of the theoretical hardness of the phase structure of first-principles calculations Fe-Cu-C system, each composition phase are as follows:
Step 1: finding out the theoretical cell parameter of one of composition phase of Fe-Cu-C system in the literature, bring first into
Property principle software for calculation VASP in calculated, setup algorithm condition ISIF=3, carries out relaxation calculating to input structure cell at this time,
The mutually accurate cell parameter of the composition is obtained from calculated result；
Step 2: the accurate cell parameter that step 1 is obtained is brought into VASP software, set design conditions at this time as
ISIF=0 carries out static calculation to input structure cell, obtains the ground state energy E of required composition phase0；
Step 3: choosing a kind of alloying component for being in the richness end Fe, constructed using the cell parameter being calculated in step 2
IBRION=6, ISIF=3, NFREE=4 is arranged in structure cell in VASP software, calculates the intrinsic bullet of material of selected alloying component
Property constant (include C11, C12, C44)；
Step 4: for the system selected in the present invention, the elastic constant that will be calculated in step 3 is brought into following formula
1.4 and formula 1.5 in, calculate the body modulus B and shear modulus G of materialV；
The body modulus B and shear modulus G being then calculatedVIt is brought into following formula 1.6, calculates Young's modulus E；
E=9BGV(3B+GV) 1.6
The body modulus B and shear modulus G being finally calculatedVIt is brought into empirical equation 1.7, calculates the micro- of material
Hardness HV；
HV=2 (k2GV)0.585-3 1.7
Wherein k=B/GV。
In step (3), laboratory sample is prepared using multi-component diffusion idol experimental method and high-resolution material is carried out to sample
Can characterization, obtain the phase structure, alloying component, the experimental data of elasticity modulus and alloy rigidity of material, and with Calphad phasor
It calculates and first-principles calculations data is associated.
By preparing multi-component diffusion idol sample, sample is then subjected to annealing experiment, available different-alloy ingredient
Fe-Cu-C alloy, its available phase structure, alloying component, elasticity modulus and alloy rigidity after being characterized to alloy
Experimental data.
The key step that multi-component diffusion is occasionally tested is carried out to Fe-Cu-C alloy are as follows:
Step 1: be a kind of diffusion couple, pure Fe and pure Cu with Fe-C alloy being respectively a kind of diffusion couple, by three kinds of material surfaces
It is finely polished, and is in close contact three with fixture, then three kinds of materials are tied up with molybdenum filament, make up to smelting
Gold combines；
Step 2: the sample after binding being put into annealing furnace, is being lower than 10-3It is carried out at annealing under the vacuum condition of Pa
Reason, the temperature of annealing are 1000 DEG C, and annealing time is 240 hours；
Step 3: the sample after stepping back being cut open, observes its diffusion cross section with SEM, and carry out ingredient survey with EDS
It is fixed, obtain phase structure and alloying component data；
Step 4: the region for the phase structure selected in sample diffusion section carries out nano-indentation experiment, obtains sample choosing
Determine the elasticity modulus and alloy rigidity of phase structure.
Calphad PHASE DIAGRAM CALCULATION, first-principles calculations and multi-component diffusion idol experimentation of the present invention simultaneously into
Row, three kinds of research methods that the present invention uses can carry out parallel, and acquired results, which can carry out being mutually authenticated, determines its reliability.
Compared with the prior art, the present invention has the following beneficial effects:
(1) " the Atomic Arrangement-alloying component-synthesis temperature-phase structure-of the invention by establishing Fe-Cu-C alloy system
The large database concept of elasticity modulus-alloy rigidity " can be quickly obtained the hardness performance and alloying component, synthesis of Fe-Cu-C alloy
The relationship of temperature and phase structure, and then the Fe-Cu-C alloy material of predetermined hardness is targetedly prepared, for Fe-Cu-C alloy
Alloy rigidity mechanism understanding and research and development of products be of great significance；
(2) compared with traditional material design method, the design of material method specific aim is stronger, more uses manpower and material resources sparingly into
This, improves the efficiency of material preparation.
Detailed description of the invention
Fig. 1 is research method process and schematic illustration of the invention；
Fig. 2 is isothermal section figure of the obtained Fe-Cu-C ternary phase diagrams of Calphad PHASE DIAGRAM CALCULATION at 1000 DEG C, wherein
Abscissa is C content, and ordinate is Fe content；
Fig. 3 is the sample diffusion interface electron microscope carried out after the multi-component diffusion occasionally experiment that temperature is 1000 DEG C；
Fig. 4 is the obtained stress-strain diagram of nano-indentation experiment.
Specific embodiment
It elaborates with reference to the accompanying drawings and examples to the present invention, process and parameter of the present invention include
But it is not limited to following embodiment.
The invention discloses a kind of preparation method of predetermined hardness Fe-Cu-C alloy material, Fig. 1 is research side of the invention
Method process and schematic illustration, as shown in Figure 1, present invention employs Calphad PHASE DIAGRAM CALCULATION combination first-principles calculations and
The method that multi-component diffusion is occasionally tested, to realize the preparation for the Fe-Cu-C alloy material for realizing predetermined hardness.
The phase chart database of Fe-Cu-C system in order to obtain uses three kinds of thermodynamics moulds in Calphad PHASE DIAGRAM CALCULATION
Type carrys out the Gibbs free energy of description system, Calphad PHASE DIAGRAM CALCULATION method be used to obtain Fe-Cu-C alloy synthesis temperature,
Ingredient and phase structure information, other two methods are finally interrelated by these information for obtaining the other information in figure, build
The large database concept of Fe-Cu-C alloy is erected, large database concept is inquired, the preparation ginseng of the Fe-Cu-C alloy of predetermined hardness can be obtained
Number, can prepare corresponding predetermined hardness alloy material using diffusion experiment.
Embodiment
(1) the phase chart database that Calphad PHASE DIAGRAM CALCULATION sets up system first is carried out to Fe-Cu-C alloy system, is made
Thermodynamical model are as follows: Mathematical Fitting model, regular melt model and R-K thermodynamical model.
Calculate C-Fe binary system Liquid phase parameter when with described in summary of the invention the step of, set initial parameter asSuspension condition are as follows: usingIn the drawn phasor of parameter, w% (C)=8, T=2380K table
The point shown (suspension condition is provided by the experimental data in document) in Liquid phase boundary passes through iterative calculation, gained C-Fe bis-
The Liquid phase parameter of member system are as follows:Same method, which calculates in Fe-Cu-C system, to be owned
Thermodynamic parameter, it is established that its phase chart database is as follows:
Establish phase chart database according to above-mentioned thermodynamic parameter, obtain system 1000 DEG C accurate phasor as shown in Fig. 2,
The alloying component of Fe-Cu-C system, the relationship of synthesis temperature and phase structure are obtained by phase structure in analysis chart and ingredient, is removed
Except this, the phasor at a temperature of other can also be obtained using phase chart database, therefore can establish alloy " synthesis temperature-ingredient-
Phase structure " connects each other.
(2) stable, solid in conjunction with first-principles calculations Fe-Cu-C system mutually includes: Fcc phase, Bcc phase and Hcp
Phase.
Different initial configurations is set for each phase, when calculating Fcc phase stability, establishing initial configuration is a=b=
C=1.12nm, α=β=γ=90 ° atomicity are 16 face-centered cubic structure cells, carry it into VASP software for calculation, setting meter
Calculation condition ISIF=3 carries out relaxation calculating to input structure cell, and the composition is obtained from calculated result, and mutually accurately cell parameter is
A=b=c=1.12568nm, α=β=γ=90 °；
Then obtained accurate cell parameter is brought into again in VASP software, sets design conditions at this time as ISIF
=0, static calculation is carried out to input structure cell, obtains the ground state energy E of required composition phase0=-96.4eV is calculated and is known its generation
Enthalpy is Hf=-69193, shows that this is mutually stable phase for negative value, the ground state energy of other two phases is calculated using same procedure,
The result shows that three solid-state phases in system are all stable phases.
A kind of alloying component for being in the richness end Fe is chosen, structure cell is constructed using obtained cell parameter, in VASP software
IBRION=6, ISIF=3, NFREE=4 are set, and the intrinsic elastic constant of material for calculating selected alloying component (includes C11, C12,
C44)；The elastic constant that will be obtained again is brought into following equation 1 .3 and 1.4, calculates the body modulus B and modulus of shearing of material
GV。
The body modulus B and shear modulus G that will be calculated againVIt is brought into formula 1.5 and formula 1.6 respectively, calculates poplar
Family name's modulus E and microhardness HV, result is as shown in table 1 below:
Table 1
(3) the Fe-5C alloy that the pure Cu of melting, pure Fe and mass fraction are 5%, preparation Fe-Cu-C multi-component diffusion is even, will expand
It dissipates idol sample to be heat-treated 240 hours at 1000 DEG C, be sampled after quenching, sample is finally observed using the ingredient of EDS characterization sample, SEM
Product pattern and obtain the phase composition of sample, Nanoindentation obtains the experiment microhardness of sample, result is as shown in table 2 below.
Fig. 3 is the sample diffusion interface Electronic Speculum shape appearance figure carried out after the multi-component diffusion occasionally experiment that temperature is 1000 DEG C, by
Fig. 3 is it is found that there are three phase in electron microscope, two Fcc phases, Graphite phase in 2 phasor of corresponding diagram reconfirm PHASE DIAGRAM CALCULATION
Correctness, while pass through EDS measure sample composition, the relationship of available " alloying component-synthesis temperature-phase structure ".
Fig. 4 is the obtained stress-strain diagram of nano-indentation experiment, and the experiment of sample can be calculated from the curve
Elasticity modulus is 267.424GPa and hardness number is 647.
Table 2
(4) using alloying component as associated data, the microhardness that microhardness and experiment for calculating obtain, data are missed
Poor very little (relative error < 6%), and variation tendency is identical illustrates to calculate data and experimental data is all reliable, therefore can be with
Establish Fe-Cu-C alloy at 1000 DEG C " Atomic Arrangement-alloying component-synthesis temperature-phase structure-elasticity modulus-alloy is hard
Degree " large database concept, as shown in table 3 below.
Table 3
(5) according to the predetermined hardness H of Fe-Cu-C alloyV=690, its corresponding performance is read from above-mentioned large database concept
Alloying component is wt.% (Fe)=97.3~97.5, wt.% (Cu)=0~0.5, wt.% (Fe)=2.5~2.6, and can
To obtain phase structure simultaneously as Fcc phase+Graphite phase, heat treatment is carried out at 1000 DEG C can be obtained the Fe-Cu- of desired hardness
C alloy.
Claims (8)
1. a kind of preparation method of the Fe-Cu-C alloy material of predetermined hardness, includes the following steps:
(1) Calphad PHASE DIAGRAM CALCULATION method is utilized, by Mathematical Fitting thermodynamical model, regular solution thermodynamical model and R-K heat
Mechanical model substitutes into PHASE DIAGRAM CALCULATION and is iterated calculating, obtains the thermodynamic parameter of Fe-Cu-C system and constructs Fe-Cu-C body
The phase chart database of system；
(2) elastic constant of Fe-Cu-C alloy material of the specified ingredient at a temperature of is calculated using first-principles calculations method
Matrix calculates body modulus and modulus of shearing using classical fitting formula, recycles empirical equation that Fe-Cu-C alloy is calculated
The theoretical hardness of material；
(3) laboratory sample is prepared using multi-component diffusion idol experimental method, and high-resolution material property characterization is carried out to sample, obtained
Phase structure, alloying component, the experimental data of elasticity modulus and alloy rigidity of material；
(4) it carries out interrelated to above-mentioned calculated result and experimental result and verifies, it is established that the big number of Fe-Cu-C alloy system
According to library；
(5) according to the predetermined hardness of Fe-Cu-C alloy material, corresponding preparation parameter is obtained from the large database concept, finally
The Fe-Cu-C alloy material of the predetermined hardness is made according to obtained parameter.
2. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(1) in, the Mathematical Fitting model is used to describe the Gibbs free energy of pure constituent element, and the regular solution model is used for Description
The Gibbs free energy of liquid phase and other solid solution phases in system, the R-K thermodynamical model is for describing regular solution model
The excess Gibbs free energy part of middle expressions of free energy.
3. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(1) in, the phase chart database contain the entropy of Fe-Cu-C system, enthalpy, activity and chemical potential macroscopic property, the phase
Chart database is used to obtain the phasor of the Fe-Cu-C system of any ingredient or arbitrary temp.
4. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(1) in, the key step of Calphad PHASE DIAGRAM CALCULATION method optimization Fe-Cu-C system thermodynamic parameter is utilized are as follows:
Step 1: collecting the thermodynamics experiment data of Fe-Cu-C system in document, Fe-Cu-C system is chosen and describes its gibbs
The thermodynamical model of free energy describes the Gibbs free energy of pure constituent element using Mathematical Fitting model, using regular solution model
The Gibbs free energy of liquid phase and other solid solution phases in description system describes regular solution mould using R-K thermodynamical model
The excess Gibbs free energy part of expressions of free energy in type；
Step 2: Mathematical Fitting model and regular solution model use different Gibbs free energy expressions, Mathematical Fitting model
Gibbs free energy expression are as follows:
Gm=a+b × T+c × T × lnT+ ∑ dnTn 0.1
In formula 1.1, a, b, c, d are fitting parameter；
The Gibbs free energy expression of regular melt model are as follows:
In formula 1.2,EG indicates superfluous Gibbs free energy, describes surplus Gibbs free energy using R-K model are as follows:
EG=∑i,j,ky'iy'jy”kLi,j:k+∑i,j,ky'ky”iy”jLk:i,j 0.3
In formula 1.3, Li,j:kAnd Lk:i,jTo need the unknown parameter optimized, indicate to be filled with k constituent element in second sublattice
When, the interaction parameter of i and j in first sublattice；Lk:i,jIndicate similar meaning；
Step 3: the initial value of unknown parameter, L in input type 1.1 and 1.2i,j:k=Lk:i,j=10000+10*T；
Step 4: using Calphad thermodynamic optimization software Thermo-Calc to knowing parameter Li,j:kAnd Lk:i,jCalculating is optimized,
So that the phasor finally drawn according to the Gibbs free energy expression that optimum results determine and experimental data is coincide, obtains correct
Parameter；
Step 5: the parameter of Gibbs free energy being write into .tdb file according to specific format, completes system phase diagram database
Building；
Step 6: by known phase chart database, calculating the phasor of Fe-Cu-C system, obtain the phasor of Fe-Cu-C system
And the relationship of alloying component, temperature and phase structure.
5. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(2) in, by the body modulus B and shear modulus G of Fe-Cu-C alloy material of the specified ingredient at a temperature ofVIt is public to substitute into following experience
In formula, the theoretical hardness H of Fe-Cu-C alloy material is obtainedV:
HV=2 (k2GV)0.585-3；
In above formula, k=B/GV。
6. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(2) in, the specific steps of the first-principles calculations method are as follows:
Step 1: finding out the theoretical cell parameter of one of composition phase of Fe-Cu-C system in the literature, bring primary original into
It is calculated in reason software for calculation VASP, at this time setup algorithm condition ISIF=3, relaxation calculating is carried out to input structure cell, from meter
It calculates in result and obtains the mutually accurate cell parameter of the composition；
Step 2: the accurate cell parameter that step 1 is obtained is brought into VASP software, sets design conditions at this time as ISIF
=0, static calculation is carried out to input structure cell, obtains the ground state energy E of required composition phase0；
Step 3: a kind of alloying component for being in the richness end Fe is chosen, constructs structure cell using the cell parameter being calculated in step 2,
IBRION=6, ISIF=3, NFREE=4 are set in VASP software, calculate the intrinsic elastic constant of material of selected alloying component
Matrix C11, C12, C44；
Step 4: for the system selected in the present invention, the elastic constant being calculated in step 3 being brought into respectively following
In classical fitting formula, the body modulus B and shear modulus G of material are calculatedV:
The body modulus B and shear modulus G that will be calculated againVIt is brought into following formula, calculates Young's modulus E:
E=9BGV(3B+GV)；
The body modulus B and shear modulus G being finally calculatedVIt is brought into following empirical equation, calculates the micro- hard of material
Spend HV:
HV=2 (k2GV)0.585-3
Wherein k=B/GV。
7. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that step
(4) in, the Atomic Arrangement of Fe-Cu-C alloy system, alloying component, synthesis temperature, phase structure, springform in the large database concept
Amount and alloy rigidity are interrelated.
8. the preparation method of the Fe-Cu-C alloy material of predetermined hardness according to claim 1, which is characterized in that described
Calphad PHASE DIAGRAM CALCULATION method, first-principles method and multi-component diffusion idol experimental method carry out simultaneously.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201811598373.8A CN109657382B (en) | 2018-12-26 | 2018-12-26 | Preparation method of Fe-Cu-C alloy material with preset hardness |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201811598373.8A CN109657382B (en) | 2018-12-26 | 2018-12-26 | Preparation method of Fe-Cu-C alloy material with preset hardness |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN109657382A true CN109657382A (en) | 2019-04-19 |
| CN109657382B CN109657382B (en) | 2023-05-09 |
Family
ID=66115191
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201811598373.8A Active CN109657382B (en) | 2018-12-26 | 2018-12-26 | Preparation method of Fe-Cu-C alloy material with preset hardness |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN109657382B (en) |
Cited By (8)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110211642A (en) * | 2019-06-14 | 2019-09-06 | 中国科学院宁波材料技术与工程研究所 | CALPHAD free energy extracting method and device based on Phase Field |
| CN111177940A (en) * | 2020-01-03 | 2020-05-19 | 北京科技大学 | Method and device for obtaining thermodynamic calculation aluminum alloy solidification phase composition at high flux |
| CN112164431A (en) * | 2020-09-23 | 2021-01-01 | 北京科技大学 | Design method and system of multi-element alloy |
| CN112289390A (en) * | 2020-10-16 | 2021-01-29 | 中南大学 | Data-driven evaluation method for creep endurance of multi-component high-temperature alloy |
| CN112800609A (en) * | 2021-01-29 | 2021-05-14 | 南京龙讯旷腾科技有限公司 | Method and device for acquiring material phase diagram and computer readable and writable storage medium |
| CN112836344A (en) * | 2021-01-07 | 2021-05-25 | 福州大学 | Method for calculating diffusion behavior of interstitial atoms in high-entropy alloy |
| CN114959577A (en) * | 2022-06-09 | 2022-08-30 | 中国科学院宁波材料技术与工程研究所 | Cr-based multi-principal-element nitride coating and preparation method and application thereof |
| CN113051729B (en) * | 2021-03-15 | 2023-11-03 | 大连大学 | Method for preparing SiC/graphite reinforced Cu-based composite material by sintering in atomic stacking theory |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20150106035A1 (en) * | 2013-10-10 | 2015-04-16 | Scoperta, Inc. | Methods of selecting material compositions and designing materials having a target property |
| CN105787144A (en) * | 2014-12-26 | 2016-07-20 | 北京有色金属研究总院 | Material design method for elastic copper alloy |
| CN108362849A (en) * | 2017-12-19 | 2018-08-03 | 成都亦道科技合伙企业（有限合伙） | A kind of high-throughput screening method of alloy collector |
-
2018
- 2018-12-26 CN CN201811598373.8A patent/CN109657382B/en active Active
Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20150106035A1 (en) * | 2013-10-10 | 2015-04-16 | Scoperta, Inc. | Methods of selecting material compositions and designing materials having a target property |
| CN105787144A (en) * | 2014-12-26 | 2016-07-20 | 北京有色金属研究总院 | Material design method for elastic copper alloy |
| CN108362849A (en) * | 2017-12-19 | 2018-08-03 | 成都亦道科技合伙企业（有限合伙） | A kind of high-throughput screening method of alloy collector |
Cited By (12)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN110211642A (en) * | 2019-06-14 | 2019-09-06 | 中国科学院宁波材料技术与工程研究所 | CALPHAD free energy extracting method and device based on Phase Field |
| CN110211642B (en) * | 2019-06-14 | 2023-05-16 | 中国科学院宁波材料技术与工程研究所 | CALPHAD free energy extraction method and device based on phase field method |
| CN111177940A (en) * | 2020-01-03 | 2020-05-19 | 北京科技大学 | Method and device for obtaining thermodynamic calculation aluminum alloy solidification phase composition at high flux |
| CN112164431A (en) * | 2020-09-23 | 2021-01-01 | 北京科技大学 | Design method and system of multi-element alloy |
| CN112289390A (en) * | 2020-10-16 | 2021-01-29 | 中南大学 | Data-driven evaluation method for creep endurance of multi-component high-temperature alloy |
| CN112289390B (en) * | 2020-10-16 | 2023-11-24 | 中南大学 | Evaluation method based on data-driven multi-component superalloy long-lasting creep property |
| CN112836344A (en) * | 2021-01-07 | 2021-05-25 | 福州大学 | Method for calculating diffusion behavior of interstitial atoms in high-entropy alloy |
| CN112836344B (en) * | 2021-01-07 | 2022-08-16 | 福州大学 | Method for calculating diffusion behavior of interstitial atoms in high-entropy alloy |
| CN112800609A (en) * | 2021-01-29 | 2021-05-14 | 南京龙讯旷腾科技有限公司 | Method and device for acquiring material phase diagram and computer readable and writable storage medium |
| CN113051729B (en) * | 2021-03-15 | 2023-11-03 | 大连大学 | Method for preparing SiC/graphite reinforced Cu-based composite material by sintering in atomic stacking theory |
| CN114959577A (en) * | 2022-06-09 | 2022-08-30 | 中国科学院宁波材料技术与工程研究所 | Cr-based multi-principal-element nitride coating and preparation method and application thereof |
| CN114959577B (en) * | 2022-06-09 | 2024-05-14 | 中国科学院宁波材料技术与工程研究所 | Cr-based multi-principal element nitride coating and preparation method and application thereof |
Also Published As
| Publication number | Publication date |
|---|---|
| CN109657382B (en) | 2023-05-09 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| CN109657382A (en) | A kind of preparation method of the Fe-Cu-C alloy material of predetermined hardness | |
| Zhang et al. | Science and technology in high-entropy alloys | |
| Farkas et al. | Model interatomic potentials and lattice strain in a high-entropy alloy | |
| Farkas et al. | Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys | |
| JP6847992B2 (en) | Systems and methods for predicting the structure and properties of atomic and atomic alloy materials | |
| CN106503397B (en) | A method of obtaining metal material recrystallized structure evolution crystal boundary mobility parameter | |
| CN105787144B (en) | A kind of design of material method of elastic copper alloy | |
| Gao et al. | Machine learning accelerated design of non-equiatomic refractory high entropy alloys based on first principles calculation | |
| Zhou et al. | Atomic structure of the Fe/Fe3C interface with the Isaichev orientation in pearlite | |
| CN104111270A (en) | Calculation method of rapid heat conduction coefficient of period-like distribution unidirectional fiber toughening composite material | |
| Yazdandoost et al. | Tilt grain boundaries energy and structure in NiTi alloys | |
| CN109545290A (en) | A kind of amorphous alloy free volume detection method based on Voronoi fractal technology | |
| Shmulevitsh et al. | Elastic consideration of the precipitation in model alloys of maraging steels: theory and experimental validation | |
| Han et al. | Mapping the creep life of nickel-based SX superalloys in a large compositional space by a two-model linkage machine learning method | |
| Startt et al. | Compositional effects on the mechanical and thermal properties of MoNbTaTi refractory complex concentrated alloys | |
| Bian et al. | Mechanical properties of internally hierarchical multiphase lattices inspired by precipitation strengthening mechanisms | |
| He et al. | Polycrystal plasticity with grain boundary evolution: A numerically efficient dislocation-based diffuse-interface model | |
| Wang et al. | Hot compression deformation behavior of biomedical Ni–Ti alloy | |
| Lin et al. | High-temperature compression behavior of W–10 wt.% Cu composite | |
| CN114267417A (en) | Phase field method-based solid-state phase change simulation method for iron-copper-manganese alloy coupling elastic energy | |
| Zagrebin et al. | First-principles and Monte Carlo studies of the Ni2 (Mn, Cr) Ga Heusler alloys electronic and magnetic properties | |
| Xiong et al. | Pressure and temperature effects on (TiZrTa) C medium-entropy carbide from first-principles | |
| Abdullah et al. | Meso-scale phase-field modeling of microstructural evolution in solid oxide fuel cells | |
| CN114974474A (en) | Multi-scale chain type integrated design method of structural material and database system | |
| Li et al. | Three-parameter modeling of nonlinear capacity fade for lithium-ion batteries at various cycling conditions |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| PB01 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant |