CN110387485A - A kind of composition design method of metastable β Titanium-alloy - Google Patents
A kind of composition design method of metastable β Titanium-alloy Download PDFInfo
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Abstract
A kind of composition design method of metastable β Titanium-alloy using first-principles calculations as core, and combines Mo equivalent, d electron theory, yield strength to check the ingredient design for carrying out metastable β Titanium-alloy.First principle is to carry out alloy design from atom level, obtains macroscopically high performance material, but from atomic scale directly to macro-scale, span is too big, and simulation or calculated result is caused to differ larger with actual conditions.Therefore the present invention additionally uses the method that Mo equivalent, d electron theory, yield strength are checked simultaneously.Phase stability is wherein mainly based upon based on Mo equivalent and the check of the ingredient of d electron theory, this scale plays the role of forming a connecting link between the macro-scale that the atomic scale of first principle is tested to yield strength.This effective scale is crossed over, and is realized effective leap of atomic scale to macro-size, is improved the accuracy of the design method, while realizing the reduction of new material research and development cost and the raising of efficiency of research and development.
Description
Technical field
The invention belongs to titanium alloy technical fields, are related to a kind of composition design method of metastable β Titanium-alloy.
Background technique
Metastable beta titanium alloy is can all to retain β phase after being quenched to room temperature to close without one kind of martensite transfor mation
Gold, by can get higher tensile strength after heat treatment.Largely it is in widely applied high-strength titanium alloy both at home and abroad at present
Metastable β Titanium-alloy, such as Ti1023, VT22 and its derivative alloy Ti-5553, Ti-55531 be applied to EL-76, Boeing 787,
The key bearing position such as attachment device of the undercarriages such as EL-96-300, Air Passenger A350, wing and hanger, loss of weight > 30%.
Thus metastable β Titanium-alloy is one of prior development direction of high-strength titanium alloy.
Currently, the alloy design method for being applied to titanium alloy field mainly has trial-and-error method, Mo Equivalent Design method, d electronics reason
By design and based on alloy design methods such as fuzzy logic neural network technology and expert databases.Trial-and-error method is dependent on a large amount of
Experiment, the material of preferable performance could be obtained by carrying out a large amount of screening, have contingency and blindness.For multielement titanium alloy body
System, Mo equivalent can be used as the foundation of alloy adding in the design process of titanium alloy, still, only with the control of Mo equivalent
System is difficult to be determined alloying element and ratio, while also having difference with the different-alloy of same Mo equivalent without method interpretation
The phenomenon that mechanical property.Alloy design based on d electron theory usesWithThe phase stability and property of value control alloy
Can, it can determine the structure type of unknown alloy, stillAndValue is simple linear relationship with the variation of concentration, cannot
Explain that the complicated experimental fact changed occurs with constituent element concentration for the crystal parameters of alloy and property, it can not estimated atom
The variation of alloy property caused by the variation of arrangement, therefore effect of this method during Titanium Alloy Design is limited.
And although fuzzy logic neural network technology and expert database simulation precision are high, physical significance is indefinite, is difficult to be deep into
Microscopic nature.
In the innovation and creation of Publication No. CN108446478A, Central South University proposes a kind of multicomponent high strength titanium conjunction
The design method of gold.The alloy of heterogeneity is micro- group corresponding during this method mainly passes through the preparation of diffusion section, diffusion saves
The measurement with microhardness is knitted, to establish the database of titanium alloy " ingredient-tissue-hardness " corresponding relationship.With other alloys
Design method is compared, and this method is more targeted, has very strong practical value.But this method fully relies on the hand of experiment
Section, higher cost, and from diffusion welding (DW) is prepared into again to the test of ingredient structure property, the period is long.
In the innovation and creation of Publication No. CN101763450A, it is fixed that Liaoning Technical University proposes a kind of titanium alloy component
The method for measuring design.This method establishes different heat treatment item from the actual transformation of titanium alloy on electronic structure level
The calculation formula of the intensity increment of titanium alloy and elongation percentage reduction amount under part, thus design meet the alloy of design requirement at
Point.Design invention realizes efficiently quickly and low cost, but this method fully relies on the means for calculating prediction, and from electricity
For minor structure level directly across the macro property level for arriving material, the span of this design method is too big, leads to its physical significance not
Too clear, calculated result differs larger with actual conditions.
Summary of the invention
To overcome that Titanium Alloy Design existing in the prior art is at high cost, the period is long and simulation calculated result and actual conditions
The problems such as larger is differed, the invention proposes a kind of composition design methods of metastable β Titanium-alloy.
Detailed process of the invention is:
Step 1, it using first-principles calculations method, establishes Ti-Xi alloy system and calculates its distortion of lattice energy △
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, the addition of comparative analysis alloying element is to α phase phase stability and electronic structure
It influences, chooses alloying element, determine goals research system.
Circular is as follows:
I establishes Ti-XiAlloy system:
Any metallic element in pure titanium in addition element periodic table, establishes Ti-XiAlloy system, wherein i=1,
2,……n.Using aluminium as alloying element X1It is added into pure titanium, forms Ti-X1System,
II determines Ti-X1Alloy system distortion of lattice energy △ ELD, TiFe_xM_y alloy △ H and electronic work function Φ:
Calculate its distortion of lattice energy △ ELD1With TiFe_xM_y alloy △ H1, specific calculating process is as follows:
Pure titanium super cell model is built using vesta software and alloying element X is added1Ti-X1Super cell's model, passes through
VASP software in computer cluster is to the pure titanium super cell model and Ti-X1The volume of super cell's model successively presses difference
Scaling respectively obtains the pure titanium super cell model and Ti-X of different volumes1Super cell's model.The scaling is respectively
0.96,0.98,1.00,1.02 and 1.04.
To the pure titanium super cell model and Ti-X of obtained different volumes1Super cell's model carries out static calculation.Respectively
To the pure titanium super cell model of variant volume and Ti-X1Total interior energy Ev and deformation volume V under super cell's model static state.
By the pure titanium super cell model of obtained variant volume and Ti-X1The total interior energy Ev and deformation volume of super cell's model
V brings the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior into respectively, obtains the flat of the pure titanium
Weigh ENERGY E0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1)。
Equilibrium energy E by obtained pure titanium0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1), utilize formula
(1) the distortion of lattice energy △ E is determinedLD1:
ΔELD1=E0(Ti-X1)-E0(Ti).............................(1)
Build alloying element X1Cell configuration model, by the VASP software in computer cluster to the described alloy member
Plain X1Cell model volume successively press different proportion scaling, respectively obtain alloying element X1Cell model under different volumes.
The scaling is 0.96,0.98,1.00,1.02 and 1.04 respectively.
To alloying element X1Cell model under different volumes carries out static calculation, respectively obtains alloying element X1It is not androgynous
Total interior energy Ev and deformation volume V under cell model static state under product.
The alloying element X that will be obtained1Total interior energy Ev and deformation volume V difference under cell model static state under different volumes
It brings the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior into, obtains the alloying element X1
Equilibrium energy E0(X1)。
Pass through Ti-X obtained above1The equilibrium energy E of system0(Ti-X1) and alloying element X1Equilibrium energy E0(X1),
The TiFe_xM_y alloy △ H is determined using formula (2)1:
Wherein,It is Ti-X1Alloying element X in system1Molal weight.
Ti-X is calculated using first-principles calculations method1The electronic work function φ of system1。
Ti-X1The electronic work function φ of system1Calculation formula are as follows:
Wherein, α is the intrinsic constant determined by material attribute itself, Ti-X1α=1 of alloy；rsIt is that electronics volume is effective
Radius；EFIt is Fermi energy.
So far, it is determined that Ti-X1The distortion of lattice energy △ E of systemLD1, TiFe_xM_y alloy △ H1With electronic work function φ1。
III calculates Ti-XiThe distortion of lattice energy △ E of remaining element in systemLDi, TiFe_xM_y alloy △ HiWith electronic work function φi:
The Ti-XiRemaining element is the metallic element in the periodic table of elements in addition to aluminium in system.
Described II is repeated, respectively by the Ti-XiRemaining element is added one by one in pure titanium in system, sequentially forms n-1
Ti-XiSystem, i=2,3 ... ... n, and according to calculation method described in described II, successively calculate each Ti-XiThe lattice of system
Distortion can △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, until obtaining the n-1 Ti-XiThe distortion of lattice energy △ of system
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi。
By described II and III, the Ti-X that all metallic elements are constituted in the periodic table of elements is obtainediThe distortion of lattice of system
It can △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi。
By comparing the Ti-X that all metallic elements are constituted in the obtained periodic table of elementsiThe distortion of lattice energy of system
△ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, alloying element is chosen, goals research system is formed.
Choose the criterion of alloying element are as follows:
Distortion of lattice caused by the addition of the I element can be smaller；
ⅱTi-XiThe TiFe_xM_y alloy absolute value of system is larger；
ⅲTi-XiThe electronic work function of system is larger.
Step 2, the yield strength σ of goals research system is calculated0.2:
The yield strength σ of goals research system is calculated based on alloy strengthening model0.2。
The alloy strengthening model are as follows:
σ0.2=K1Φ6+C..............................................(4)
K in alloy strengthening model1It is constant term, wherein K with C1=-1.0653, C=5076.19251.
That play a major role in the alloy strengthening model is the electronic work function Φ of goals research system；The goals research
The calculation formula of the electronic work function Φ of system is as follows:
Φ=∑ zkφk........................................(5)
Wherein, Φ is the electronic work function of goals research system；zkIt is the molal weight of k element, φkIt is Ti-K system
Electronic work function.
Yield strength σ in goals research system is obtained by the alloy strengthening model0.2Alloy greater than 1200MPa
Electronic work function Φ and yield strength σ0.2。
Step 3, ingredient check is carried out based on Mo equivalent and d electron theory design criteria:
It is 9~11 that designed alloy, which will meet Mo equivalent, determines Mo equivalent by Mo equivalent calculation formula.
Designed metastable state beta-titanium alloyWithIt should control respectively in 2.30~2.42 and 2.75~2.82
It is interior.
Goals research systemValue andThe calculation formula of value is as follows:
In formula: akFor the atomic percent of k element, (Md)k(Bo)kThe respectively Md value and Bo value of k element；Md value is
The d track energy of any alloying element, it is related with the transfer of charge, it is demonstrated by the electronegativity feature of alloying element；It is
The average value of each alloying element Md value in goals research system；The overlapping of Bo value electron cloud between atom, be between atom covalently
The measurement of bond strength；It is the average value of each alloying element Bo value in goals research system.
Calculated result shows yield strength σ in step 20.2The Mo equivalent of alloy greater than 1200MPa is 9~11,
It is worth between 2.30~2.42,Value meets design requirement between 2.75~2.82.
Step 4, melting ingot casting, and mechanical treatment is carried out, its yield strength is tested, the accuracy of design is verified:
Ingredient is carried out by the specific chemical composition for the alloy for meeting yield strength requirement, and is pressed using vacuum consumable smelting furnace
Conventional method prepares the ingot casting that weight is greater than 20 kilograms, carries out solid-solution and aging heat treatment after cogging forging, tests the alloy
Yield strength, verify the correctness of design result, complete the design of metastable β Titanium-alloy.
The present invention is a kind of composition design method of metastable β Titanium-alloy, the specific steps of the method are as follows: former using the primary
Calculation method is managed, influence of the addition of simultaneously comparative analysis different-alloy element to α phase phase stability and electronic structure is calculated, chooses
Alloying element determines goals research system；Based on the yield strength for strengthening model calculating goals research system, screening meets surrender
The alloying component of intensity requirement；Based on Mo equivalent and d electron theory design criteria to the alloying component for meeting yield strength requirement
Ingredient check is carried out, wherein Mo equivalent is that have higher-strength for guarantee alloy, and d electron theory is to guarantee that alloy belongs to Asia
Steady beta titanium alloy；Ingredient is carried out by the specific chemical composition for the alloy for meeting yield strength requirement, and utilizes vacuum consumable smelting
Furnace prepares the ingot casting that weight is greater than 20 kilograms according to a conventional method, progress solid-solution and aging heat treatment after cogging forging, described in test
The yield strength of alloy verifies the correctness of design result, completes the design of metastable β Titanium-alloy.
The present invention combines Mo equivalent, d electron theory, yield strength to check and carries out using first-principles calculations as core
The ingredient of metastable β Titanium-alloy designs.First principle is to carry out alloy design from atom level, obtains macroscopically high performance material
Material, but from atomic scale directly to macro-scale, span is too big, cause simulation or calculated result differed with actual conditions compared with
Greatly.For this problem present invention in addition to using first principle, additionally uses Mo equivalent, d electron theory, yield strength and check
Method.Phase stability is wherein mainly based upon based on Mo equivalent and the check of the ingredient of d electron theory, this scale is in the primary
Play the role of forming a connecting link between the macro-scale that the atomic scale of principle is tested to yield strength.This effective scale
Across realizing effective leap of atomic scale to macro-size, improve the accuracy of the design method.
Alloy design method of the invention realizes effective leap of atomic scale to macro-size, can be more accurate
The design of material of metastable β Titanium-alloy is carried out, the experiment value and predicted value error of the yield strength of alloy designed by the present invention are small
In 10%, and design method of the invention is easily achieved, and compared with tradition research method, is eliminated to obtain ideal alloy ingredient weight
Multiple raw material clean ingredient, alloy melting preparation, and the tedious steps of the consumptive materials time-consumings such as test are analyzed in cutting polishing, save former
The research costs such as material, experiment equipment, and 2/3 time, efficient quick can be saved in contrast, while realizing new material
Research and develop the reduction of cost and the raising of efficiency of research and development.
Specific embodiment
The present invention is a kind of composition design method of metastable β Titanium-alloy, and step of the invention includes: to utilize first principle
Calculation method calculates the influence of the addition of alloying element to the phase stability of reinforced phase, and the electronic structure to the reinforced phase
Influence, compare influence of the different-alloy element to the phase stability of reinforced phase and the electronic structure to the reinforced phase influence,
Determine goals research system；Based on the yield strength for strengthening model calculating goals research system, screening meets yield strength requirement
Alloying component；Ingredient is carried out to the alloying component for meeting yield strength requirement based on Mo equivalent and d electron theory design criteria
It checks, wherein Mo equivalent is that have higher-strength for guarantee alloy, and d electron theory is to guarantee that alloy belongs to metastable beta titanium
Alloy；Prepare 20 kilograms of ingot castings for meeting the alloy of yield strength requirement, cogging according to a conventional method using vacuum consumable smelting furnace
Solid-solution and aging heat treatment is carried out after forging, is tested the correctness of the yield strength verifying design result of the alloy, is completed sub-
The design of steady beta-titanium alloy.
The present embodiment includes the following steps:
Step 1, it using first-principles calculations method, establishes Ti-Xi alloy system and calculates its distortion of lattice energy △
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, the addition of comparative analysis alloying element is to α phase phase stability and electronic structure
It influences, chooses alloying element, determine goals research system.
Circular is as follows:
I establishes Ti-XiAlloy system:
Using first-principles calculations method, the influence of the addition of alloying element to the phase stability of reinforced phase is calculated, with
And the influence of the electronic structure to the reinforced phase.
The alloying element is the metallic element in the periodic table of elements.
The influence of influence of the different-alloy element to the phase stability of reinforced phase and the electronic structure to the reinforced phase is compared,
Determine goals research system.
Any metallic element in the periodic table of elements is added in pure titanium, establishes Ti-XiAlloy system, wherein i
=1,2 ... n.
In the present embodiment, using aluminium as alloying element X1It is added into pure titanium, forms Ti-X1System.
II determines Ti-X1Alloy system distortion of lattice energy △ ELD1, TiFe_xM_y alloy △ H1With electronic work function φ1:
The Ti-X is calculated using first-principles calculations method1The distortion of lattice energy △ E of systemLD1With TiFe_xM_y alloy △ H1；It should
Distortion of lattice energy △ ELD1With TiFe_xM_y alloy △ H1Size reflect the influence of the addition of alloying element to enhancing phase stability.
The distortion of lattice refers to Ti-X1The lattice of system is distorted, and increases so as to cause potential energy, system is mixed width and increased
Add, increase free energy, leads to Ti-X1System stability reduces.The raised degree of free energy is lattice during distortion of lattice
Distortion can △ ELD1.Distortion of lattice energy △ ELD1Bigger alloy system is more unstable.
The TiFe_xM_y alloy △ H1Be make that the alloying element being added in pure titanium be in room temperature and normal atmosphere is depressed, and
The pure material fuel factor of 1mol, the i.e. enthalpy of formation are generated using the most stable simple substance of the alloying element.Enthalpy of formation absolute value is bigger, table
The bright Ti-X1The bond energy of system is bigger, and energy is lower, and system is more stable, so Ti-X1The TiFe_xM_y alloy absolute value of system is more substantially
It is more stable.
Ti-X1The distortion of lattice energy △ E of systemLD1With TiFe_xM_y alloy △ H1Specific calculating process it is as follows:
The reinforced phase of titanium alloy be α phase, so model structure be HCP structure, build pure titanium super cell using vesta software
Model and addition alloying element X1Ti-X1Super cell's model is super to the pure titanium by the VASP software in computer cluster
Cell model and Ti-X1The volume of super cell's model successively presses different proportion scaling, and the pure titanium for respectively obtaining different volumes is super brilliant
Born of the same parents' model and Ti-X1Super cell's model.The scaling is 0.96,0.98,1.00,1.02 and 1.04 respectively.
To the pure titanium super cell model and Ti-X of obtained different volumes1Super cell's model carries out static calculation.Respectively
To the pure titanium super cell model of variant volume and Ti-X1Total interior energy Ev and deformation volume V under super cell's model static state.
By the pure titanium super cell model of obtained variant volume and Ti-X1The total interior energy Ev and deformation volume of super cell's model
V brings the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior into respectively, obtains the flat of the pure titanium
Weigh ENERGY E0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1)。
The expression of the four parameters Birch-M ü rnaghan state equation are as follows:
Wherein, Ev is total interior energy under different zoom system；V is the deformation volume under different zoom system；E0For fitting
Equilibrium energy；V0For the equilibrium volume of fitting；B0It is Bulk modulus, B0' it is that the body modulus under pressure state is deviateed.
Equilibrium energy E by obtained pure titanium0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1) determine the crystalline substance
Lattice distortion can △ ELD1, expression formula are as follows:
ΔELD1=E0(Ti-X1)-E0(Ti)..................................(1)
Build alloying element X1Cell configuration model, by the VASP software in computer cluster to the described alloy member
Plain X1Cell model volume successively press different proportion scaling, respectively obtain alloying element X1Cell model under different volumes.
The scaling is 0.96,0.98,1.00,1.02 and 1.04 respectively.
To alloying element X1Cell model under different volumes carries out static calculation, respectively obtains alloying element X1It is not androgynous
Total interior energy Ev and deformation volume V under cell model static state under product.
The alloying element X that will be obtained1Total interior energy Ev and deformation volume V difference under cell model static state under different volumes
It brings the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior into, obtains the alloying element X1
Equilibrium energy E0(X1)。
Pass through Ti-X obtained above1The equilibrium energy E of system0(Ti-X1) and alloying element X1Equilibrium energy E0(X1),
Determine the TiFe_xM_y alloy △ H1, expression formula are as follows:
Wherein,It is Ti-X1Alloying element X in system1Molal weight.
Next, calculating Ti-X using first-principles calculations method1The electronic work function φ of system1。
The electronic work function φ1The interaction between atom is reflected either between atomic nucleus and ambient electron
It interacts, the addition of alloying element makes electronics reallocate in system, helps to increase electronic work function φ1Value.
In Chengxiong Z, Jinshan L, Yi W W, et al.Revealing the local lattice
strains and strengthening mechanisms of Ti alloys[J].Computational Materials
The yield strength and electronic work function φ of alloy are disclosed in Science, 2018,152:169-1771In cubo-cubic relationship,
Ti-X1The electronic work function φ of system1Value is bigger, and alloy yield strength is higher.
Ti-X1The electronic work function φ of system1Calculation formula are as follows:
Wherein, α is the intrinsic constant determined by material attribute itself, Ti-X1α=1 of alloy；rsIt is that electronics volume is effective
Radius；EFIt is Fermi energy.
Fermi energy EFIt is electronics volume effective radius rsFunction:
EF=50.03rs -2.......................................(9)
Wherein, M is atomic mass, and ρ is density, a0Boltzmann constant, z are valence electron numbers.
So far, Ti-X is completed1The distortion of lattice energy △ E of systemLD1, TiFe_xM_y alloy △ H1With electronic work function φ1Calculating.
III calculates Ti-XiThe distortion of lattice energy △ E of remaining element in systemLDi, TiFe_xM_y alloy △ HiWith electronic work function φi:
Remaining described element is the metallic element in the periodic table of elements in addition to aluminium.
The calculating Ti-XiThe distortion of lattice energy △ E of remaining element in systemLDi, TiFe_xM_y alloy △ HiWith electronic work function φi
Refer to and calculates Ti-XiX in system2~nElement distortion of lattice energy △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi。
Described II is repeated, respectively by the Ti-XiRemaining element is added one by one in pure titanium in system, sequentially forms n-1
Ti-XiSystem, i=2,3 ... ... n, and according to calculation method described in described II, successively calculate each Ti-XiThe lattice of system
Distortion can △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, until obtaining the n-1 Ti-XiThe distortion of lattice energy △ of system
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi。
By described II and III, the Ti-X that all metallic elements are constituted in the periodic table of elements is obtainediThe distortion of lattice of system
It can △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi。
By comparing the Ti-X that all metallic elements are constituted in the obtained periodic table of elementsiThe distortion of lattice energy △ of system
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, alloying element is chosen, goals research system is formed.
Choose the criterion of alloying element are as follows:
1. distortion of lattice caused by the addition of the element can be smaller；
2.Ti-XiThe TiFe_xM_y alloy absolute value of system is larger；
3.Ti-XiThe electronic work function of system is larger.
The alloying element of selection is as shown in table 1.
Table 1Ti-XiThe distortion of lattice energy △ E of systemLDi, TiFe_xM_y alloy △ HiWith electronic work function φi
In the present embodiment, goals research system is determined are as follows: Ti-Mo-Nb-Cr-Al-Fe.
Step 2, the yield strength σ of goals research system is calculated0.2:
The yield strength σ of goals research system is calculated based on alloy strengthening model0.2, which is disclosed in
Chengxiong Z,Jinshan L,Yi W W,et al.Revealing the local lattice strains and
strengthening mechanisms of Ti alloys[J].Computational Materials Science,
In 2018,152:169-177.
The alloy strengthening model are as follows:
σ0.2=K1Φ6+C.......................................(4)
K in alloy strengthening model1It is constant term, wherein K with C1=-1.0653, C=5076.19251.
That play a major role in the alloy strengthening model is the electronic work function Φ of goals research system；The goals research
The calculation formula of the electronic work function Φ of system is as follows:
Φ=∑ zkφk......................................(5)
Wherein, Φ is the electronic work function of goals research system；zkIt is the molal weight of k element, φkIt is Ti-K system
Electronic work function.
Yield strength σ in goals research system is obtained by the alloy strengthening model0.2Alloy greater than 1200MPa
Electronic work function Φ and yield strength σ0.2As shown in table 2.
The electronic work function Φ and yield strength σ of alloy of 2 yield strength of table greater than 1200MPa0.2
| Alloy system | Φ/eV | σ0.2/MPa |
| Ti-7Mo-3Al-3Cr-3Nb | 3.91326 | 1225.418 |
| Ti-7Mo-4Al-4Cr-3Nb | 3.93039 | 1284.738 |
| Ti-7Mo-5Al-4Cr-3Nb-0.5Fe | 3.93658 | 1338.119 |
| Ti-6Mo-5Al-3Cr-3Nb-1Fe | 3.87141 | 1489.543 |
Step 3, ingredient check is carried out based on Mo equivalent and d electron theory design criteria:
Mo equivalent determines the amount and its stability of the metastable β phase that it can retain in quenching treatment, many experiments number
According to whether annealed state or solid solution aging state is shown, Mo equivalent is 9~11, strengthens efficiency highest.Designed alloy is wanted
Meeting Mo equivalent is 9~11.
D electron theory is got up in the base growth of Molecular Orbital Calculation, mainly includes two parameters: Bo value and Md
Value.Parameter Bo value indicates the overlapping of electron cloud between atom, is the covalent measurement of bond strength between atom, and Bo value is higher, atom it
Between bonding it is stronger；Parameter Md value indicates the d track energy of any alloying element, related with the transfer of charge, is demonstrated by
The electronegativity feature of alloying element.By adjusting Bo value and Md value to control the phase stability and performance of alloy.According toPhase stability diagram can determine metastable β Titanium-alloyValue is 2.30~2.42,Value is 2.75~2.82.It is describedIt is the average value of each alloying element Bo value in goals research system；It is describedIt is each alloying element Md in goals research system
The average value of value.
When designing metastable state beta-titanium alloy, goals research system is finalWithShould control respectively 2.30~
In 2.42 and in 2.75~2.82, to guarantee that the alloy of design belongs to the type of metastable state beta-titanium alloy.
Goals research systemValue andThe calculation formula of value is as follows:
In formula, akFor the atomic percent of k element, (Md)k(Bo)kThe respectively Md value and Bo value of k element
Calculate yield strength σ in step 20.2The Mo equivalent of alloy greater than 1200MPa,Value andValue, as a result such as table
Shown in 3.
3 yield strength σ of table0.2The Mo equivalent of alloy greater than 1200MPa,Value andValue
Calculated result shows yield strength σ in step 20.2The Mo equivalent of alloy greater than 1200MPa is 9~11,
It is worth between 2.30~2.42,Value meets design requirement between 2.75~2.82.
Step 4, melting ingot casting, and mechanical treatment is carried out, its yield strength is tested, the accuracy of design is verified:
Ingredient is carried out by the specific chemical composition of alloy in table 2, and is prepared according to a conventional method using vacuum consumable smelting furnace
Weight is greater than 20 kilograms of ingot casting, carries out solid-solution and aging heat treatment after cogging forging, tests the yield strength of the alloy, test
The correctness for demonstrate,proving design result, completes the design of metastable β Titanium-alloy.The results are shown in Table 4.It is calculated with above-mentioned based on reinforcing model
Yield strength compare, error be lower than 10%.Thus it can verify that design method of the invention is feasible.
The experiment value of 4 alloy yield strength of table
Claims (5)
1. a kind of composition design method of metastable β Titanium-alloy, which is characterized in that detailed process is:
Step 1, it using first-principles calculations method, establishes Ti-Xi alloy system and calculates its distortion of lattice energy △ ELDi, shape
At enthalpy △ HiWith electronic work function φi, influence of the addition of comparative analysis alloying element to α phase phase stability and electronic structure, choosing
Alloying element is taken, determines goals research system；
Circular is as follows:
I establishes Ti-XiAlloy system:
Any metallic element in pure titanium in addition element periodic table, establishes Ti-XiAlloy system, wherein i=1,2 ... ...
n；Using aluminium as alloying element X1It is added into pure titanium, forms Ti-X1System,
II determines Ti-X1Alloy system distortion of lattice energy △ ELD, TiFe_xM_y alloy △ H and electronic work function Φ:
Calculate its distortion of lattice energy △ ELD1With TiFe_xM_y alloy △ H1, specific calculating process is as follows:
Equilibrium energy E by obtained pure titanium0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1), it is true using formula (1)
The fixed distortion of lattice energy △ ELD1:
ΔELD1=E0(Ti-X1)-E0(Ti).............................(1)
Pass through Ti-X obtained above1The equilibrium energy E of system0(Ti-X1) and alloying element X1Equilibrium energy E0(X1), it utilizes
Formula (2) determines the TiFe_xM_y alloy △ H1:
Wherein,It is Ti-X1Alloying element X in system1Molal weight；
Ti-X is calculated using first-principles calculations method1The electronic work function φ of system1；
Ti-X1The electronic work function φ of system1Calculation formula are as follows:
Wherein, α is the intrinsic constant determined by material attribute itself, Ti-X1α=1 of alloy；rsIt is electronics volume effective radius；
EFIt is Fermi energy；
So far, it is determined that Ti-X1The distortion of lattice energy △ E of systemLD1, TiFe_xM_y alloy △ H1With electronic work function φ1；
III calculates Ti-XiThe distortion of lattice energy △ E of remaining element in systemLDi, TiFe_xM_y alloy △ HiWith electronic work function φi: it is described
Ti-XiRemaining element is the metallic element in the periodic table of elements in addition to aluminium in system；
Described II is repeated, respectively by the Ti-XiRemaining element is added one by one in pure titanium in system, sequentially forms n-1 Ti-Xi
System, i=2,3 ... ... n, and according to calculation method described in described II, successively calculate each Ti-XiThe distortion of lattice of system
It can △ ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi, until obtaining the n-1 Ti-XiThe distortion of lattice energy △ E of systemLDi、
TiFe_xM_y alloy △ HiWith electronic work function φi；
By described II and III, the Ti-X that all metallic elements are constituted in the periodic table of elements is obtainediThe distortion of lattice energy △ of system
ELDi, TiFe_xM_y alloy △ HiWith electronic work function φi；
By comparing the Ti-X that all metallic elements are constituted in the obtained periodic table of elementsiThe distortion of lattice energy △ E of systemLDi, shape
At enthalpy △ HiWith electronic work function φi, alloying element is chosen, goals research system is formed；
Step 2, the yield strength σ of goals research system is calculated0.2:
The yield strength σ of goals research system is calculated based on alloy strengthening model0.2；
The alloy strengthening model are as follows:
σ0.2=K1Φ6+C....................................(4)
K in alloy strengthening model1It is constant term, wherein K with C1=-1.0653, C=5076.19251；
That play a major role in the alloy strengthening model is the electronic work function Φ of goals research system；The goals research system
Electronic work function Φ calculation formula it is as follows:
Φ=∑ zkφk........................................(5)
Wherein, Φ is the electronic work function of goals research system；zkIt is the molal weight of k element, φkIt is the electronics of Ti-K system
Work function；
Yield strength σ in goals research system is obtained by the alloy strengthening model0.2The electronics of alloy greater than 1200MPa
Work function Φ and yield strength σ0.2；
Step 3, ingredient check is carried out based on Mo equivalent and d electron theory design criteria:
It is 9~11 that designed alloy, which will meet Mo equivalent, determines Mo equivalent by Mo equivalent calculation formula；
Designed metastable state beta-titanium alloyWithIt should control respectively in 2.30~2.42 and in 2.75~2.82；Target
Research systemValue andThe calculation formula of value is as follows:
In formula: akFor the atomic percent of k element, (Md)k(Bo)kThe respectively Md value and Bo value of k element；Md value is described
The d track energy of any alloying element, it is related with the transfer of charge, it is demonstrated by the electronegativity feature of alloying element；It is target
The average value of each alloying element Md value in research system；The overlapping of Bo value electron cloud between atom is that covalent bond is strong between atom
The measurement of degree；It is the average value of each alloying element Bo value in goals research system；
Step 4, melting ingot casting, and mechanical treatment is carried out, its yield strength is tested, the accuracy of design is verified:
Ingredient is carried out by the specific chemical composition for the alloy for meeting yield strength requirement, and routinely using vacuum consumable smelting furnace
Method prepares the ingot casting that weight is greater than 20 kilograms, carries out solid-solution and aging heat treatment after cogging forging, tests bending for the alloy
Intensity is taken, the correctness of design result is verified, completes the design of metastable β Titanium-alloy.
2. the composition design method of metastable β Titanium-alloy as described in claim 1, which is characterized in that calculate the Ti-X in step 11
The distortion of lattice energy △ E of systemLD1Detailed process is as follows:
Pure titanium super cell model is built using vesta software and alloy element X is added1Ti-X1Super cell's model passes through meter
VASP software in calculation machine cluster is to the pure titanium super cell model and Ti-X1The volume of super cell's model is successively pressed not on year-on-year basis
Example scaling, respectively obtains the pure titanium super cell model and Ti-X of different volumes1Super cell's model；
The scaling is 0.96,0.98,1.00,1.02 and 1.04 respectively；
To the pure titanium super cell model and Ti-X of obtained different volumes1Super cell's model carries out static calculation；It respectively obtains respectively not
The pure titanium super cell model of same volume and Ti-X1Total interior energy Ev and deformation volume V under super cell's model static state；
By the pure titanium super cell model of obtained variant volume and Ti-X1The total interior energy Ev and deformation volume V difference of super cell's model
It brings the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior into, obtains the balance energy of the pure titanium
Measure E0(Ti) and Ti-X1The equilibrium energy E of system0(Ti-X1)。
3. the composition design method of metastable β Titanium-alloy as described in claim 1, which is characterized in that calculate the Ti-X in step 11
System forming enthalpy △ H1Detailed process is as follows:
Build alloy element X1Cell configuration model, by the VASP software in computer cluster to the described alloying member
Plain X1Cell model volume successively press different proportion scaling, respectively obtain alloy element X1Structure cell mould under different volumes
Type；The scaling is 0.96,0.98,1.00,1.02 and 1.04 respectively；
To alloy element X1Cell model under different volumes carries out static calculation, respectively obtains alloy element X1It is not androgynous
Total interior energy Ev and deformation volume V under cell model static state under product；
The alloy element X that will be obtained1Under cell model static state under different volumes it is total it is interior can Ev and deformation volume V band respectively
Enter the fitting that four parameter Birch-M ü rnaghan state equations are balanced state behavior, obtains the alloy element X1
Equilibrium energy E0(X1)。
4. the composition design method of metastable β Titanium-alloy as described in claim 1, which is characterized in that the selection alloy element
Criterion are as follows:
Distortion of lattice caused by the addition of the I element can be smaller；
ⅱ Ti-XiThe TiFe_xM_y alloy absolute value of system is larger；
ⅲ Ti-XiThe electronic work function of system is larger.
5. the composition design method of metastable β Titanium-alloy as described in claim 1, which is characterized in that yield strength in the step 3
The Mo equivalent of alloy greater than 1200MPa is 9~11,Value is 2.30~2.42,Value is 2.75~2.82.
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