CN107665274A - A kind of method for designing low elastic modulus titanium alloy - Google Patents
A kind of method for designing low elastic modulus titanium alloy Download PDFInfo
- Publication number
- CN107665274A CN107665274A CN201710803364.7A CN201710803364A CN107665274A CN 107665274 A CN107665274 A CN 107665274A CN 201710803364 A CN201710803364 A CN 201710803364A CN 107665274 A CN107665274 A CN 107665274A
- Authority
- CN
- China
- Prior art keywords
- same parents
- born
- titanium alloy
- super
- constant
- 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
- 238000000034 method Methods 0.000 title claims abstract description 63
- 229910001069 Ti alloy Inorganic materials 0.000 title claims abstract description 47
- 238000013461 design Methods 0.000 claims abstract description 22
- 102100021164 Vasodilator-stimulated phosphoprotein Human genes 0.000 claims abstract description 18
- 108010054220 vasodilator-stimulated phosphoprotein Proteins 0.000 claims abstract description 16
- 238000005457 optimization Methods 0.000 claims abstract description 15
- 238000004088 simulation Methods 0.000 claims abstract description 14
- 238000012545 processing Methods 0.000 claims abstract description 8
- 238000005266 casting Methods 0.000 claims abstract description 6
- 239000010936 titanium Substances 0.000 claims description 25
- 239000010955 niobium Substances 0.000 claims description 17
- 230000001419 dependent effect Effects 0.000 claims description 16
- 230000008707 rearrangement Effects 0.000 claims description 15
- 239000011159 matrix material Substances 0.000 claims description 13
- 239000000956 alloy Substances 0.000 claims description 12
- 230000000694 effects Effects 0.000 claims description 10
- 229910052719 titanium Inorganic materials 0.000 claims description 8
- 229910001040 Beta-titanium Inorganic materials 0.000 claims description 7
- RTAQQCXQSZGOHL-UHFFFAOYSA-N Titanium Chemical compound [Ti] RTAQQCXQSZGOHL-UHFFFAOYSA-N 0.000 claims description 7
- 239000000463 material Substances 0.000 claims description 7
- 229910001257 Nb alloy Inorganic materials 0.000 claims description 6
- 238000004458 analytical method Methods 0.000 claims description 6
- 230000008859 change Effects 0.000 claims description 5
- 229910052758 niobium Inorganic materials 0.000 claims description 5
- 238000012216 screening Methods 0.000 claims description 5
- 241000341910 Vesta Species 0.000 claims description 4
- 238000000605 extraction Methods 0.000 claims description 4
- 239000000203 mixture Substances 0.000 claims description 4
- 238000010008 shearing Methods 0.000 claims description 4
- 230000000903 blocking effect Effects 0.000 claims description 3
- RJSRQTFBFAJJIL-UHFFFAOYSA-N niobium titanium Chemical compound [Ti].[Nb] RJSRQTFBFAJJIL-UHFFFAOYSA-N 0.000 claims description 3
- 230000006641 stabilisation Effects 0.000 claims description 3
- 238000011105 stabilization Methods 0.000 claims description 3
- 238000000547 structure data Methods 0.000 claims description 3
- 229910002056 binary alloy Inorganic materials 0.000 claims description 2
- 238000010586 diagram Methods 0.000 claims description 2
- GUCVJGMIXFAOAE-UHFFFAOYSA-N niobium atom Chemical compound [Nb] GUCVJGMIXFAOAE-UHFFFAOYSA-N 0.000 claims description 2
- 238000004364 calculation method Methods 0.000 abstract description 6
- 230000007547 defect Effects 0.000 abstract description 2
- 238000004519 manufacturing process Methods 0.000 abstract description 2
- 229910045601 alloy Inorganic materials 0.000 description 8
- 238000011160 research Methods 0.000 description 6
- 238000012827 research and development Methods 0.000 description 5
- 238000003775 Density Functional Theory Methods 0.000 description 4
- 238000011161 development Methods 0.000 description 3
- 208000037265 diseases, disorders, signs and symptoms Diseases 0.000 description 3
- 238000005516 engineering process Methods 0.000 description 3
- PCHJSUWPFVWCPO-UHFFFAOYSA-N gold Chemical compound [Au] PCHJSUWPFVWCPO-UHFFFAOYSA-N 0.000 description 3
- 239000010931 gold Substances 0.000 description 3
- 229910052737 gold Inorganic materials 0.000 description 3
- 238000005275 alloying Methods 0.000 description 2
- 238000012937 correction Methods 0.000 description 2
- 238000002474 experimental method Methods 0.000 description 2
- 239000000284 extract Substances 0.000 description 2
- 229910052751 metal Inorganic materials 0.000 description 2
- 239000002184 metal Substances 0.000 description 2
- 231100000252 nontoxic Toxicity 0.000 description 2
- 230000003000 nontoxic effect Effects 0.000 description 2
- 230000008569 process Effects 0.000 description 2
- 230000009286 beneficial effect Effects 0.000 description 1
- 230000008901 benefit Effects 0.000 description 1
- 210000000988 bone and bone Anatomy 0.000 description 1
- 238000000205 computational method Methods 0.000 description 1
- 238000010276 construction Methods 0.000 description 1
- 230000007797 corrosion Effects 0.000 description 1
- 238000005260 corrosion Methods 0.000 description 1
- 239000006185 dispersion Substances 0.000 description 1
- 238000005290 field theory Methods 0.000 description 1
- 238000010438 heat treatment Methods 0.000 description 1
- 238000002513 implantation Methods 0.000 description 1
- 230000007246 mechanism Effects 0.000 description 1
- 239000012567 medical material Substances 0.000 description 1
- 239000007769 metal material Substances 0.000 description 1
- 229910052750 molybdenum Inorganic materials 0.000 description 1
- 238000006213 oxygenation reaction Methods 0.000 description 1
- 238000004513 sizing Methods 0.000 description 1
- 208000011117 substance-related disease Diseases 0.000 description 1
- 238000012360 testing method Methods 0.000 description 1
- 210000001519 tissue Anatomy 0.000 description 1
- 229910052726 zirconium Inorganic materials 0.000 description 1
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
Abstract
The invention discloses a kind of method for designing low elastic modulus titanium alloy, this method builds born of the same parents' model super at random of Binary Titanium Alloys by modeling software first；Secondly the atomic coordinates in stochastic model is upset using USPEX softwares and rearranged, obtain multiple unordered super born of the same parents' configurations, carried out structure optimization with VASP softwares and elastic property calculates；The output file CONTCAR of VASP softwares is calculated into elastic constant respectively using ess-strain method and energy Strain Method again；The shadow casting technique for being finally based on symmetry optimizes processing to elastic constant, multiple modulus of elasticity are obtained using VRH methods, the elastic constant and modulus of elasticity of multiple unordered super born of the same parents' configurations are contrasted, filters out unordered super born of the same parents' configuration of the high low elastic modulus titanium alloy of simulation precision；Present invention, avoiding the defects of super large structural model, super large amount of calculation, theoretical method is provided for the production design of titanium alloy, is effectively shortened R＆D cycle and cost.
Description
Technical field
The present invention relates to the field of material technology of aeronautic structure or bio-medical, more particularly to a kind of design low elastic modulus
The method of titanium alloy.
Background technology
Titanium or titanium alloy starts just to develop rapidly as a kind of important structural material in the 1950s.Titanium closes
Gold is one of primary structural material of contemporary aircraft and engine, can mitigate the weight of aircraft, improves structure efficiency.Equally,
The features such as nontoxic, light, resistance to organism corrosion of titanium alloy possessed and excellent biocompatibility, is also allowed to progressively turn into ideal
Medical metal material.
By the studies and clinical application of nearly half a century, there is an outstanding problem in medical titanium alloy.Due to conduct
The titanium alloy elastic modulus of biological implantation material is higher than skeleton, can trigger " stress shielding " effect.It is similar to obtain
The low elastic modulus of people's bone, since the nineties in last century, replaced and the biology of research and development for human body hard tissue (joint and tooth)
Medical material low elastic modulus titanium alloy turns into the focus of research.2003, Japanese Toyota center research institute successfully developed one kind
New Ti-Nb bases oxygenation titanium alloy, when it meets d Electronic Design parameter Bo ≈ 2.87, Md ≈ 2.45eV, e/a ≈ 4.24, and
After 90% cold deformation, it is no processing hardening phenomenon and possess high intensity (>1000MPa), the super-elastic limit is (reachable
2.5%), the excellent combination property such as ultralow elasticity modulus (40~70GPa), therefore it is referred to as " rubber-metal " (Gum
Metal).The exploitation of rubber-metal has promoted the further development that low elastic modulus titanium alloy is studied.
Compared to other class Type Titanium Alloys, β types and near β type titanium alloys have lower modulus of elasticity.Therefore, beta titanium closes
The mechanical property research of gold is become as the most important thing.The states such as the U.S., Japan start the conjunction of focus development beta titanium in the nineties in last century
Gold.The development of the beta titanium alloy non-toxic alloys element of addition with biological nature mainly in titanium, the stable biology members of referred to as β
Element, conventional alloying element have Nb, Mo, Zr, Ta, Sn etc..For low elastic modulus titanium alloy, Nb elements are the alloy members on basis
Element, so binary TiNb alloys and ternary or quaternary titanium alloy using TiNb as base turn into most representative research object.This
Preceding existing lot of experiments shows, in addition to alloying element is added, the composition design of beta titanium alloy and Technology for Heating Processing
Selection can also reduce its modulus of elasticity to a certain extent, but the experimental study of titanium alloy is because cost is higher etc. that reason is present
Its limitation.The shortcomings that in order to make up experimental study, the theoretical research of titanium alloy progressively grow up.
First-principles calculations method based on density functional theory (DFT) can carried only independent of empirical parameter
It is provided in the case of donor system fundamental physical quantity and combines the information such as energy, electronic structure, elastic property, phonon dispersion curve, quilt
It is widely used in the theoretical research of beta titanium alloy.There are D03 structures and B2 structures using most wide structural model.But utilizing has
Sequence model will greatly increase atomicity to simulate unordered random configuration.The time is calculated in order to shorten, Zunger proposes special
Quasi- random structure (SQS) model overcomes the limitation of mean field theory, obtains the unordered configuration for possessing shortrange order.Use density
Functional Theory combines the titanium alloy system among the more close experiment of computational methods of unordered configuration, can effectively lift simulation
Effect and the degree of accuracy, so as to predict the elastic property of titanium alloy, and explain its internal mechanism, build and design possess it is high-strength low
The unordered configuration of titanium alloy of bullet, it is Ti3The research and development and design of Nb and more polynary titanium alloy material provide theoretical direction, effectively contracting
The short R＆D cycle.
The content of the invention
It is a kind of using super cell's simulation disordered structure calculating titanium present invention aims at providing for above-mentioned problem
Alloy elastic property, so as to efficient design and the method for building the unordered configuration of titanium alloy for possessing shortrange order.
In order to achieve the above object, the technical solution adopted by the present invention is as follows：A kind of design low elastic modulus titanium alloy
Method, described method：The stochastic model of Binary Titanium Alloys is built by modeling software first；Secondly, beaten using USPEX softwares
Atomic coordinates in random stochastic model simultaneously rearranges, and obtains multiple unordered super born of the same parents' configurations, and it is excellent to carry out structure with VASP softwares
Change and elastic property calculates；Again, by the output file CONTCAR of VASP softwares using ess-strain method and energy Strain Method point
Elastic constant is not calculated；Finally, processing is optimized to elastic constant based on the shadow casting technique of symmetry, obtained using VRH methods
To multiple modulus of elasticity, the elastic constant and modulus of elasticity of multiple unordered super born of the same parents' configurations are contrasted, filters out high low of simulation precision
Unordered super born of the same parents' configuration of modulus of elasticity titanium alloy.
Binary Titanium Alloys of the present invention are beta titanium niobium alloy.
Method of the present invention comprises the following steps：
1) surpass born of the same parents' model to establish：Titanium niobium binary alloy material is modeled using modeling software, chooses super born of the same parents' size：2
× 2 × 2,3 × 2 × 2,3 × 3 × 2,4 × 4 × 4, by VESTA softwares by model data file type change be VASP it is defeated
Enter file POSCAR.
2) atomic rearrangement：Using the POSCAR structured files of obtained in step 1) four kinds of super born of the same parents as seed file, use
USPEX softwares rearrange after carrying out the upsetting of atomic coordinates, and screen to obtain according to degree of order S_order and structure free energy
The disordered structure file POSCAR of four kinds of suitable super born of the same parents.
3) simulation calculates：
A. the POSCAR obtained in step 2) is subjected to structure optimization using VASP softwares, generates rock-steady structure data file
CONTCAR, RNTO POSCAR, the input file calculated as next step elastic constant；
B. elastic constant calculating is calculated using ess-strain method and energy Strain Method respectively by above-mentioned：Ess-strain method generates
OUTCAR files, extraction elastic constant matrix C；Energy Strain Method generates OSZICAR files, the knot after extraction application is differently strained
Structure energy datum.
4) result treatment and analysis：
A. by VESTA software processing steps 3) in optimize after the three-dimensional disordered structure of stabilization, analyze lattice constant and original
The change of sub- position, to the elastic constant obtained in OUTCAR files and OSZICAR files, by mechanical stability prejudgementing criteria analysis
Compare the stability of material；
B. the elastic constant matrix C that will be obtained in step 3), the structure energy that energy method is calculated with reference to mapping software
Amount data and its corresponding dependent variable make two-dimentional scatter diagram, and final fitting obtains quadratic term constant, and elastic constant, elasticity is calculated
Modulus and corner shearing constant；
C. choose the less structure of elastic mould value, by compare dependent elastic constant and corner shear the value of constant come
Analysis and screening, show that simulation effect is good, stability is high and possesses the Ti of low elastic modulus3Nb alloy disorder configurations.
Step 1) of the present invention surpasses in born of the same parents' modeling process, and space group is the maximum P1 of the free degree, examines symmetrical
Property.
During step 2) atomic rearrangement of the present invention, USPEX softwares exchange Ti atoms in modeling structure at random
With the atom site of Nb atoms, USPEX input file INPUT parameters SpecificSwaps is arranged to 12.
In VASP softwares of the present invention, the energy value of blocking in calculating is 500eV, and ion energy is converged in
Below 0.0001eV.
In the b step of step 3) of the present invention, when calculating the elastic constant of unordered configuration using energy Strain Method, set
Dependent variable absolute value ＜ 0.01, wherein can set 7 kinds of dependent variables to be：0.0075、0.0050、0.0025、0、-
0.0025th, -0.0050, -0.0075, the basic vector in POSCAR is changed according to differently strained amount and calculated.
In the b step of step (4) of the present invention, using based on the shadow casting technique of symmetry by original elastic constant square
Battle array C is changed into the elastic constant matrix C with higher symmetrysym, wherein Csym=PsymC is independent so as to reduce unordered configuration
Elastic constant, improve symmetry.
The advantage of the invention is that：By the present invention in that with first principle software VESTA, USPEX and VASP etc., design
The Ti of four kinds of different sizes3Nb structural models, its symmetry is eliminated, further carried out on the basis of atom site rearrangement
The calculating of structural relaxation and elastic property, by the elastic constant matrix of the more different super unordered configurations of born of the same parents, dependent elasticity often
Number, modulus of elasticity and corner shearing constant, and Ti is judged according to the mechanical stability criterion of standalone elastic constant3The unordered structures of Nb
The stability and elastic property of type, screen and design and possess low elastic modulus, the Ti that works well of simulation3The unordered configurations of Nb.
Disordered structure is simulated using super cell the invention provides one kind and calculate titanium alloy elastic property, so as to efficient design
Possess the method for the unordered configuration of titanium alloy of shortrange order with structure, the defects of avoiding super large structural model, super large amount of calculation,
Theoretical method is provided for the production design of titanium alloy, is effectively shortened R＆D cycle and cost.
Brief description of the drawings
Fig. 1 is Ti3The 4 × 4 of Nb × 4 surpass born of the same parents' initial configuration figure；
Fig. 2 is Ti3The 4 × 4 of Nb × 4 surpass structure chart after born of the same parents' atomic rearrangement；
Fig. 3 is 2 × 2, and × 2 surpassing born of the same parents and 4 × 4 × 4 surpasses lattice constant before and after born of the same parents' atomic rearrangement；
Fig. 4, which is 2 × 2, × 2 surpassing born of the same parents and 4 × 4 × 4 surpasses gained elastic data after born of the same parents' projection；
Fig. 5, which is 2 × 2, × 2 surpassing born of the same parents and 4 × 4 × 4 surpasses the initial independent and dependent elastic constant of born of the same parents.
Embodiment
The present invention is described in further detail with embodiment for explanation below in conjunction with the accompanying drawings.
Instrument used in embodiments of the invention is mainly VESTA, USPEX, VASP software, wherein main is unordered
Structure construction and screening instrument is USPEX softwares, and main calculating instrument is VASP softwares.
USPEX is based on MATLAB algorithms, and input file includes POSCARS_1 and INPUT, and wherein POSCARS_1 is seed
Structured file, the initial model directly built using modeling software, atomic rearrangement are carried out based on this file, INPUT control atoms
Rearrangement process, provide atomic type, atomicity, kernel texture lattice constant and atomic rearrangement rule.
VASP is then a software kit based on density functional theory, is sewed using the projection through relativistic correction and adds ripple
(PAW) method is calculated, and based on first principle, is only obtained a system basic parameter and is realized ab iitio.
The input file of software includes POSCAR, INCAR, KPOINTS and POTCAR, wherein
1) POSCAR is the file for describing unordered configuration, provides basic vector, symmetry and the specific atomic coordinates of material；
2) INCAR is used for controlling calculates and how to calculate for which kind of property；
3) KPOINTS indicates sizing grid and the path in K spaces；
4) POTCAR provides the pseudo potential of every kind of element.
The main output file of software has OUTCAR (elastic matrix output file), OSZICAR (energy output file)；It is right
In the processing of output file, OUTCAR directly extracts elastic matrix, and OSZICAR collects differently strained amount and its corresponding energy, made
It is fitted to obtain secondary term coefficient with drawing tool software and elastic constant matrix is calculated.
Embodiment：A kind of method for designing low elastic modulus titanium alloy, the binary β types Ti of design3Nb surpass born of the same parents size be 2 ×
2 × 2,3 × 2 × 2,3 × 3 × 2,4 × 4 × 4, here by 2 × 2 × 2 and 4 × 4 × 4 surpass born of the same parents exemplified by, elemental composition percentage：
Nb is 25%, Ti 75%, is comprised the following steps：
1) born of the same parents' structural modeling is surpassed at random：
Super born of the same parents' model is established based on pure titanium cubic structure, and bcc-Ti simple substance uses body-centered cubic knot of the space group for Im3m
Structure.Establishing super born of the same parents' model is：2 × 2 × 2 surpass born of the same parents and include 16 atoms；To reduce atomicity, simplifying amount of calculation, 4 × 4 × 4 surpass born of the same parents
Established using bcc-Ti primitive unit cells model, include 64 atoms.Model eliminates its symmetry after establishing, and makes all configuration space groups
Number be 1.Ti atom of the elemental composition percentage in each super born of the same parents of Nb atom random permutations is finally pressed, it is random to obtain initial two kinds
Model.Wherein replace preferable 4 × 4 × 4 surpass born of the same parents' initial model and be as shown in Figure 1.
2) quasi- disordered structure optimization：
Two structures obtained in 1) are changed into required POSCAR files using VESTA softwares, first by VASP
Software carries out lattice constant optimization to each structure, incipient stability lattice constant is obtained, as shown in figure 3, being written into USPEX
In input file INPUT, atomic rearrangement optimization then is carried out to two kinds of super born of the same parents' models after optimization respectively using USPEX softwares,
Concrete operations are：
A. renaming structured file is POSCARS_1 seed files, and it is 12 to set INPUT parameters SpecificSwaps.
It is random to exchange titanium niobium atom coordinate, it is iterated optimization；
B. obtained all configurations are reset in screening, therefrom select S_order minimum and iterations highest structure conduct
The quasi- disordered structure needed is calculated in next step.
The lattice constant for resetting the super born of the same parents' model of latter two is as shown in Figure 3.Can be with preliminary judgement 4 × 4 × 4 surpass born of the same parents weight by Fig. 3
Possess preferable short range order parameter after row, stable cubic system feature can be kept.After atomic rearrangement 4 × 4 × 4 surpass born of the same parents' mould
Type is as shown in Fig. 2.
3) elastic constant initial calculation：
Overall calculation is sewed using the projection through relativistic correction adds ripple (PAW) method to be calculated, and selects PBE forms
Generalized gradient approximation (GGA) processing and exchanging correlation energy.Can be 500eV from blocking by test, unordered configuration 2 × 2 × 2 surpass
Born of the same parents k points are 6 × 6 × 6,4 × 4 × 4 to surpass born of the same parents k points be 3 × 3 × 3.Calculating is broadly divided into two steps：
A. structure optimization：Using step 2) obtain 2 × 2 × 2 and 4 × 4 × 4 surpass the quasi- disordered structure of born of the same parents, it is soft using VASP
Part carries out geometry optimization respectively.Using single order Methfessel-Paxton Smearing methods and 0.15eV broadening, until
When suffered maximum power is less than 0.000l eV/A on each atom, atomic structure optimization stops, and structure optimization uses ISIF=
3rd, NSW=80, depth relaxation further is carried out to unordered configuration, obtains the rock-steady structure data file CONTCAR of two kinds of super born of the same parents.
B. elastic constant calculates：By obtained in the first step two CONTCAR file RNTO POSCAR files, calculate
Its all 21 elastic constant, is respectively adopted ess-strain method here and energy Strain Method calculates.ISTART is set in INCAR
=0, ICHARG=2, ess-strain method set IBRION=6, and energy method sets IBRION=2, and wherein energy method sets 5 to answer
Variable：0.0075th, 0.0050,0.0025,0.0000, -0.0025, -0.0050, -0.0075, two methods respectively obtain output
File OUTCAR and OSZICAR.
4) elastic property optimization processing：
The OSZICAR obtained by step 3) needs to be fitted to obtain elastic constant square with reference to dependent variable after extracting its energy datum
Battle array.OUTCAR then can directly extract elastic constant matrix.
A. elastic data is handled：For obtained elastic constant matrix C, the shadow casting technique P based on symmetrysym, improve former
Flexible constant matrices C symmetry, to 9 standalone elastic constant C in C11、C22、C33、C12、C13、C23、 C44、C55、C66Enter
Row projection：
Obtain three independent elastic constantsResult is as shown in Figure 4 after projection.
Bulk modulus B is obtained by Voigt-Reuss-Hill (VRH) methodVRHAnd shear modulus GVRH, it is possible to calculate
Average Young's modulus EVRH：
EVRH=9BVRH/[1+(3BVRH/GVRH)]
The Young's modulus data finally given are as shown in Figure 4.Combination stability criterion, can be determined that compared to 2 by Fig. 4 ×
2 × 2 surpass born of the same parents' model, 4 × 4 × 4 surpass the stability that born of the same parents have lower modulus of elasticity and Geng Gao.
B. elastic data is analyzed：All 21 elastic constants are as shown in figure 5, first 9 are independent bullet before two kinds of super born of the same parents' projections
Property constant, latter 12 are dependent elastic constant, and the order of magnitude by comparing dependent elastic constant can be analyzed unordered
The simulation effect of configuration.4 × 4 in Fig. 5 × 4 to surpass born of the same parents' dependent elastic constant absolute value generally less than normal, and most is 0, therefore can be with
The symmetry for judging 4 × 4 × 4 surpassing the performance of born of the same parents' unordered configuration is higher, is more beneficial for the realization of calculating simulation.
In summary lattice constant, Young's modulus, elastic stability, dependent elastic constant 4 screen foundations in this example,
It can draw 4 × 4 after atomic rearrangement optimization × 4 surpass that the unordered configuration relative analog effect of born of the same parents is good, stability is high and possesses relatively low
Modulus of elasticity, it is preferable Ti3Nb alloy disorder configurations.
Result judgement：Design preferably Ti3Nb alloy disorders configuration is from 3 points：Low elastic modulus, good stabilization
Property, good simulation effect.With reference to embodiment from 4 prejudgementing criteria analysis：Lattice constant, modulus of elasticity, elastic stability, dependent bullet
Property constant.Then rearrangement effect is better closer to cubic system feature for lattice constant after atomic rearrangement；Modulus of elasticity more it is low then more
Meet the requirements；According to cubic structure stability criteria：Satisfaction is sentenced
According to then relatively stable, andBigger, alloy stability is stronger；Dependent elastic constant absolute value is closer to 0, then mould
It is better to intend effect.Surpass the quality of the unordered configuration of born of the same parents, and super born of the same parents' size according to comprehensive assessment difference size according to this five kinds screenings
The influence calculated disordered structure, provide possess shortrange order stablize unordered configuration.Finally judge whether the unordered configuration fits
Simulation for low elastic modulus titanium alloy calculates, and playing direct theory for the subsequently research and development to titanium alloy material and design refers to
Lead effect.
It should be noted that above-mentioned is only the first embodiment of the present invention, not it is used for limiting the protection model of the present invention
Enclose, any combination or equivalents made on the basis of above-described embodiment belong to protection scope of the present invention.
Claims (8)
- A kind of 1. method for designing low elastic modulus titanium alloy, it is characterised in that described method：Pass through modeling software structure first Build born of the same parents' model super at random of Binary Titanium Alloys；Secondly, the atomic coordinates in stochastic model is upset using USPEX softwares and arranged again Row, obtain multiple unordered super born of the same parents' configurations, and structure optimization is carried out with VASP softwares；Again, to the export structure of VASP softwares Ess-strain method is respectively adopted in CONTCAR and energy Strain Method calculates elastic constant；Finally, the shadow casting technique pair based on symmetry Elastic constant optimizes processing, and multiple modulus of elasticity are obtained using VRH methods, contrasts the elasticity of multiple unordered super born of the same parents' configurations often Number and modulus of elasticity, filter out unordered super born of the same parents' configuration of the high low elastic modulus titanium alloy of simulation precision.
- 2. the method for design low elastic modulus titanium alloy as claimed in claim 1, it is characterised in that described Binary Titanium Alloys For beta titanium niobium alloy, elemental composition percentage：Ti is 75%, Nb 25%.
- 3. the method for design low elastic modulus titanium alloy as claimed in claim 2, it is characterised in that described method is included such as Lower step：1) surpass born of the same parents' model to establish：Titanium niobium binary alloy material is modeled using modeling software, chooses super born of the same parents' size：2×2× 2nd, 3 × 2 × 2,3 × 3 × 2,4 × 4 × 4, the input file by VESTA softwares by model data file type change for VASP POSCAR；2) atomic rearrangement：Using the POSCAR structured files of obtained in step 1) four kinds of super born of the same parents as seed file, USPEX is used Software rearranges after carrying out the upsetting of atomic coordinates, and screens and be adapted to according to degree of order S_order and structure free energy Four kinds of super born of the same parents disordered structure file POSCAR；3) simulation calculates：A. the POSCAR obtained in step 2) is subjected to structure optimization using VASP softwares, generates rock-steady structure data file CONTCAR, RNTO POSCAR, the input file calculated as next step elastic constant；B. ess-strain method is respectively adopted in said structure and energy Strain Method calculates elastic constant and calculated：Ess-strain method generates OUTCAR files, extraction elastic constant matrix C；Energy Strain Method generates OSZICAR files, the knot after extraction application is differently strained Structure energy datum；4) result treatment and analysis：A. by VESTA software processing steps 3) in optimize after the three-dimensional disordered structure of stabilization, analyze lattice constant and atom position The change put, to the elastic constant and energy datum obtained in OUTCAR files and OSZICAR files, sentence by mechanical stability According to the stability of com-parison and analysis material；B. the elastic constant matrix C that will be obtained in step 3), the structural energy number that energy method is calculated with reference to mapping software According to and its corresponding dependent variable make two-dimentional scatter diagram, final fitting obtains quadratic term constant, and elastic constant, modulus of elasticity is calculated And corner shearing constant；C. the less structure of elastic mould value is chosen, is analyzed by comparing the value of dependent elastic constant and corner shearing constant And screening, show that simulation effect is good, stability is high and possesses the Ti of low elastic modulus3Nb alloy disorder configurations.
- 4. the method for design low elastic modulus titanium alloy as claimed in claim 3, it is characterised in that the step 1) surpasses born of the same parents' mould During type is established, space group is the maximum P1 of the free degree.
- 5. the method for design low elastic modulus titanium alloy as claimed in claim 3, it is characterised in that described step 2) atom During rearrangement, USPEX softwares exchange the atom site of Ti atoms and Nb atoms in modeling structure, USPEX input texts at random Part INPUT parameters SpecificSwaps is arranged to 12.
- 6. the method for design low elastic modulus titanium alloy as claimed in claim 3, it is characterised in that described VASP softwares In, the energy value of blocking in calculating is 500eV, and ion energy is converged in below 0.0001eV.
- 7. the method for design low elastic modulus titanium alloy as claimed in claim 3, it is characterised in that the b steps of the step 3) In rapid, when calculating the elastic constant of unordered configuration using energy Strain Method, the absolute value ＜ 0.01 of the dependent variable of setting.
- 8. the method for design low elastic modulus titanium alloy as claimed in claim 3, it is characterised in that the b of described step (4) In step, original elastic constant matrix C is changed into the elasticity with high symmetry often using based on the shadow casting technique of symmetry Matrix number Csym。
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201710803364.7A CN107665274B (en) | 2017-09-08 | 2017-09-08 | Method for designing low-elasticity-modulus titanium alloy |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201710803364.7A CN107665274B (en) | 2017-09-08 | 2017-09-08 | Method for designing low-elasticity-modulus titanium alloy |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN107665274A true CN107665274A (en) | 2018-02-06 |
| CN107665274B CN107665274B (en) | 2021-05-18 |
Family
ID=61097898
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201710803364.7A Active CN107665274B (en) | 2017-09-08 | 2017-09-08 | Method for designing low-elasticity-modulus titanium alloy |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN107665274B (en) |
Cited By (9)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108614952A (en) * | 2018-04-24 | 2018-10-02 | 东南大学 | A kind of design excellent mechanical performance M2The method of C carbide |
| CN110387485A (en) * | 2019-07-17 | 2019-10-29 | 西北工业大学 | A kind of composition design method of metastable β Titanium-alloy |
| CN110954512A (en) * | 2019-10-18 | 2020-04-03 | 北京应用物理与计算数学研究所 | Analytic calculation method and device for phonon spectrum of primitive cell of alloy material |
| CN110990992A (en) * | 2019-10-18 | 2020-04-10 | 北京应用物理与计算数学研究所 | Method and device for obtaining atomic electronic structure of alloy material |
| CN111653325A (en) * | 2020-06-03 | 2020-09-11 | 西安电子科技大学 | Method for calculating and regulating defects of perovskite material based on first-nature principle |
| CN112542217A (en) * | 2020-11-11 | 2021-03-23 | 南京理工大学 | Design method of high-strength high-toughness high-entropy alloy |
| CN112749485A (en) * | 2019-12-30 | 2021-05-04 | 北京航空航天大学 | High-throughput calculation method for ideal strength of crystal material in lattice disturbance mode |
| CN112951338A (en) * | 2021-03-05 | 2021-06-11 | 沈阳大学 | Method for designing high-elasticity-modulus binary magnesium alloy precipitated phase |
| CN112951338B (en) * | 2021-03-05 | 2024-05-14 | 沈阳大学 | Method for designing high-elastic modulus binary magnesium alloy precipitated phase |
Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CA2110779A1 (en) * | 1992-12-07 | 1994-06-08 | James A. Davidson | Medical implants of biocompatible low modulus titanium alloy |
| CN103173653A (en) * | 2011-12-21 | 2013-06-26 | 北京有色金属研究总院 | Low-elastic-modulus high-strength titanium alloy and preparation method thereof |
| CN106021732A (en) * | 2016-05-20 | 2016-10-12 | 东南大学 | Method for designing organic metal surface battery material |
| CN106682400A (en) * | 2016-12-12 | 2017-05-17 | 西安电子科技大学 | MonteCarlo simulation method suitable for studying scattering of alloy clusters in ZnMgO/ZnO heterostructure |
| CN107021759A (en) * | 2016-01-29 | 2017-08-08 | 河南理工大学 | A kind of new ceramics crystal Ti3B2N and preparation method thereof |
-
2017
- 2017-09-08 CN CN201710803364.7A patent/CN107665274B/en active Active
Patent Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CA2110779A1 (en) * | 1992-12-07 | 1994-06-08 | James A. Davidson | Medical implants of biocompatible low modulus titanium alloy |
| CN103173653A (en) * | 2011-12-21 | 2013-06-26 | 北京有色金属研究总院 | Low-elastic-modulus high-strength titanium alloy and preparation method thereof |
| CN107021759A (en) * | 2016-01-29 | 2017-08-08 | 河南理工大学 | A kind of new ceramics crystal Ti3B2N and preparation method thereof |
| CN106021732A (en) * | 2016-05-20 | 2016-10-12 | 东南大学 | Method for designing organic metal surface battery material |
| CN106682400A (en) * | 2016-12-12 | 2017-05-17 | 西安电子科技大学 | MonteCarlo simulation method suitable for studying scattering of alloy clusters in ZnMgO/ZnO heterostructure |
Non-Patent Citations (3)
| Title |
|---|
| JOHANN VON PEZOLD 等: "Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti", 《PHYSICAL REVIEW B》 * |
| SUNCHAO HUANG 等: "Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies", 《COMPUTATIONAL MATERIALS SCIENCE》 * |
| 王俊: "低弹性模量钛合金相稳定性与弹性性质第一性原理研究", 《中国优秀硕士学位论文全文数据库 工程科技Ⅰ辑》 * |
Cited By (13)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN108614952B (en) * | 2018-04-24 | 2021-01-29 | 东南大学 | Design excellent mechanical property M2Method for producing C carbide |
| CN108614952A (en) * | 2018-04-24 | 2018-10-02 | 东南大学 | A kind of design excellent mechanical performance M2The method of C carbide |
| CN110387485A (en) * | 2019-07-17 | 2019-10-29 | 西北工业大学 | A kind of composition design method of metastable β Titanium-alloy |
| CN110954512A (en) * | 2019-10-18 | 2020-04-03 | 北京应用物理与计算数学研究所 | Analytic calculation method and device for phonon spectrum of primitive cell of alloy material |
| CN110990992A (en) * | 2019-10-18 | 2020-04-10 | 北京应用物理与计算数学研究所 | Method and device for obtaining atomic electronic structure of alloy material |
| CN112749485B (en) * | 2019-12-30 | 2022-04-22 | 北京航空航天大学 | High-throughput calculation method for ideal strength of crystal material in lattice disturbance mode |
| CN112749485A (en) * | 2019-12-30 | 2021-05-04 | 北京航空航天大学 | High-throughput calculation method for ideal strength of crystal material in lattice disturbance mode |
| CN111653325A (en) * | 2020-06-03 | 2020-09-11 | 西安电子科技大学 | Method for calculating and regulating defects of perovskite material based on first-nature principle |
| CN111653325B (en) * | 2020-06-03 | 2023-04-21 | 西安电子科技大学 | Method for calculating and controlling defects of perovskite material based on first sexual principle |
| CN112542217A (en) * | 2020-11-11 | 2021-03-23 | 南京理工大学 | Design method of high-strength high-toughness high-entropy alloy |
| CN112542217B (en) * | 2020-11-11 | 2022-08-09 | 南京理工大学 | Design method of high-strength high-toughness high-entropy alloy |
| CN112951338A (en) * | 2021-03-05 | 2021-06-11 | 沈阳大学 | Method for designing high-elasticity-modulus binary magnesium alloy precipitated phase |
| CN112951338B (en) * | 2021-03-05 | 2024-05-14 | 沈阳大学 | Method for designing high-elastic modulus binary magnesium alloy precipitated phase |
Also Published As
| Publication number | Publication date |
|---|---|
| CN107665274B (en) | 2021-05-18 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| CN107665274A (en) | A kind of method for designing low elastic modulus titanium alloy | |
| McMillan et al. | Programmatic lattice generation for additive manufacture | |
| CN112487568B (en) | Phase field simulation method for predicting tissue morphology evolution and alloy element distribution of dual-phase titanium alloy at different heating rates | |
| Palmonella et al. | Guidelines for the implementation of the CWELD and ACM2 spot weld models in structural dynamics | |
| CN107292319A (en) | The method and device that a kind of characteristic image based on deformable convolutional layer is extracted | |
| CN113536623B (en) | Topological optimization design method for robustness of material uncertainty structure | |
| CN108170947B (en) | Method for acquiring novel lattice structure based on firefly algorithm | |
| CN109657408A (en) | A kind of regeneration nuclear particle algorithm realization linear static numerical simulation method of structure | |
| McMillan et al. | Programmatic generation of computationally efficient lattice structures for additive manufacture | |
| Naitoh | Onto-biology: clarifying the spatiotemporal structure | |
| Ashrafi et al. | Shape memory response of cellular lattice structures: Unit cell finite element prediction | |
| Kourousis et al. | Constitutive modeling of additive manufactured Ti-6Al-4V cyclic elastoplastic behaviour | |
| Akdim et al. | Predicting core structure variations and spontaneous partial kink formation for ½< 111> screw dislocations in three BCC NbTiZr alloys | |
| Huang et al. | A generalized Ising model for studying alloy evolution under irradiation and its use in kinetic Monte Carlo simulations | |
| Sadollah et al. | Optimum functionally gradient materials for dental implant using simulated annealing | |
| CN112883510B (en) | Lattice isotropy design method applied to acetabular cup | |
| Thabuis et al. | Shape memory effect of benchmark compliant mechanisms designed with topology optimization | |
| Hedayati et al. | Improving the accuracy of analytical relationships for mechanical properties of additively manufactured lattice structures | |
| Choi et al. | Numerical study of the flow responses and the geometric constraint effects in Ni-base two-phase single crystals using strain gradient plasticity | |
| Rodgers et al. | Topology optimization of porous lattice structures for orthopaedic implants | |
| CN109584953B (en) | Cellular automaton-based biological evolution method | |
| CN113326582A (en) | Variable density lattice structure based on stress distribution and design method thereof | |
| Jaaffar et al. | Solving the singularly perturbation problems of delay differential equations numerically | |
| Wang et al. | Non-self-overlapping Hermite interpolation mapping: a practical solution for structured quadrilateral meshing | |
| Whirley et al. | Creep deformation structural analysis using an efficient numerical algorithm |
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 |