CN110232197A - The control method of thin-film material thermal expansion coefficient - Google Patents
The control method of thin-film material thermal expansion coefficient Download PDFInfo
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- CN110232197A CN110232197A CN201811289064.2A CN201811289064A CN110232197A CN 110232197 A CN110232197 A CN 110232197A CN 201811289064 A CN201811289064 A CN 201811289064A CN 110232197 A CN110232197 A CN 110232197A
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- 239000000463 material Substances 0.000 title claims abstract description 75
- 238000000034 method Methods 0.000 title claims abstract description 72
- 239000010409 thin film Substances 0.000 title claims abstract description 53
- 238000004088 simulation Methods 0.000 claims abstract description 31
- 238000000329 molecular dynamics simulation Methods 0.000 claims abstract description 19
- 238000005516 engineering process Methods 0.000 claims abstract description 9
- 238000004519 manufacturing process Methods 0.000 claims abstract description 8
- 238000012360 testing method Methods 0.000 claims description 25
- 229920001721 polyimide Polymers 0.000 claims description 20
- 239000004642 Polyimide Substances 0.000 claims description 19
- 238000010438 heat treatment Methods 0.000 claims description 10
- NXDMHKQJWIMEEE-UHFFFAOYSA-N 4-(4-aminophenoxy)aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone Chemical compound C1=CC(N)=CC=C1OC1=CC=C(N)C=C1.C1=C2C(=O)OC(=O)C2=CC2=C1C(=O)OC2=O NXDMHKQJWIMEEE-UHFFFAOYSA-N 0.000 claims description 5
- 229920003223 poly(pyromellitimide-1,4-diphenyl ether) Polymers 0.000 claims description 5
- 230000009477 glass transition Effects 0.000 claims description 3
- 230000006698 induction Effects 0.000 claims description 3
- 238000010792 warming Methods 0.000 claims description 2
- 239000000523 sample Substances 0.000 description 7
- 238000004458 analytical method Methods 0.000 description 6
- 239000010408 film Substances 0.000 description 4
- 238000010586 diagram Methods 0.000 description 3
- 235000013399 edible fruits Nutrition 0.000 description 3
- 238000002474 experimental method Methods 0.000 description 3
- 238000005259 measurement Methods 0.000 description 3
- 230000000930 thermomechanical effect Effects 0.000 description 3
- 230000015572 biosynthetic process Effects 0.000 description 2
- 230000007613 environmental effect Effects 0.000 description 2
- 238000011056 performance test Methods 0.000 description 2
- 238000002360 preparation method Methods 0.000 description 2
- 238000012545 processing Methods 0.000 description 2
- 238000003786 synthesis reaction Methods 0.000 description 2
- 238000010998 test method Methods 0.000 description 2
- 241000208340 Araliaceae Species 0.000 description 1
- 235000005035 Panax pseudoginseng ssp. pseudoginseng Nutrition 0.000 description 1
- 235000003140 Panax quinquefolius Nutrition 0.000 description 1
- 239000004952 Polyamide Substances 0.000 description 1
- 238000005411 Van der Waals force Methods 0.000 description 1
- 150000008065 acid anhydrides Chemical class 0.000 description 1
- 150000001412 amines Chemical class 0.000 description 1
- 235000008434 ginseng Nutrition 0.000 description 1
- 229920002647 polyamide Polymers 0.000 description 1
- 238000012827 research and development Methods 0.000 description 1
- 229920005989 resin Polymers 0.000 description 1
- 239000011347 resin Substances 0.000 description 1
- 230000029058 respiratory gaseous exchange Effects 0.000 description 1
- 238000012216 screening Methods 0.000 description 1
- 238000000926 separation method Methods 0.000 description 1
- 239000000126 substance Substances 0.000 description 1
- 238000012546 transfer Methods 0.000 description 1
Classifications
-
- B—PERFORMING OPERATIONS; TRANSPORTING
- B29—WORKING OF PLASTICS; WORKING OF SUBSTANCES IN A PLASTIC STATE IN GENERAL
- B29C—SHAPING OR JOINING OF PLASTICS; SHAPING OF MATERIAL IN A PLASTIC STATE, NOT OTHERWISE PROVIDED FOR; AFTER-TREATMENT OF THE SHAPED PRODUCTS, e.g. REPAIRING
- B29C55/00—Shaping by stretching, e.g. drawing through a die; Apparatus therefor
- B29C55/02—Shaping by stretching, e.g. drawing through a die; Apparatus therefor of plates or sheets
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/10—Geometric CAD
- G06F30/17—Mechanical parametric or variational design
-
- 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
- G06F2119/00—Details relating to the type or aim of the analysis or the optimisation
- G06F2119/06—Power analysis or power 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
- G06F2119/08—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
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- Engineering & Computer Science (AREA)
- Physics & Mathematics (AREA)
- Theoretical Computer Science (AREA)
- Geometry (AREA)
- General Physics & Mathematics (AREA)
- Computer Hardware Design (AREA)
- Evolutionary Computation (AREA)
- General Engineering & Computer Science (AREA)
- Mathematical Analysis (AREA)
- Mathematical Optimization (AREA)
- Pure & Applied Mathematics (AREA)
- Computational Mathematics (AREA)
- Mechanical Engineering (AREA)
- Shaping By String And By Release Of Stress In Plastics And The Like (AREA)
- Manufacture Of Macromolecular Shaped Articles (AREA)
Abstract
The present invention provides a kind of control method of thin-film material thermal expansion coefficient, specifically includes the following steps: establishing the Molecular Dynamics model of thin-film material；Condition carries out molecular dynamics simulation to thin-film material in a different process；Data in acquisition simulation process obtain the performance of thin-film material under different technology conditions；The performance for comparing corresponding thin-film material under different technology conditions, filters out optimum process condition.The present invention is simulated by performance of the Molecular Dynamics method to the thin-film material under different stretch process conditions, can be estimated influence of the actual production drawing process to material property, be greatly reduced experimentation cost and R&D cycle, improve production efficiency.
Description
Technical field
The present invention relates to material thermal performance test field more particularly to a kind of controlling parties of thin-film material thermal expansion coefficient
Method.
Background technique
Drawing process is the necessary process in membrane-film preparation process, and quality height directly affects the final performance of film,
Especially tensile strength, thermal expansion coefficient etc. select suitable stretching condition most important.Such as polyimide material, twin shaft is drawn
Stretching can be such that the performance of film greatly improves, and the period of the research and development of traditional polyimide is longer, from resins synthesis to stretching
The screening of technique is all constantly to debug, optimize in producing line, mostly uses thermo-mechanical analysis technology to survey thermal expansion coefficient
Examination.Limitation in laboratory due to equipment can not simulate the technique of actual production, and the debugging of film performance is very restricted,
The cost for testing cost is larger, and experimental period is longer, and the test result precision of thermo-mechanical analysis technology is lower, is testing
When, the elongation of probe is not the true thermal expansion amount of sample material, is true swell increment and load sample system thermal expansion amount
Difference is a relative value.Experiment condition, apparatus structure and sample material itself can all influence the measurement knot of thermo-mechanical analysis
Fruit.In addition to the influence of instrument, the influence factor of experiment condition includes heating rate, atmosphere etc., these factors directly affect furnace
Heat transfer and temperature gradient between wall, load sample system and sample, the quality and size of sample material itself also will affect test result.
Summary of the invention
In view of this, test result precision is high it is necessary to provide a kind of control method of thin-film material thermal expansion coefficient,
Experimental period is short and experimental cost is low.
The present invention provides a kind of 1. control methods of thin-film material thermal expansion coefficient, specifically includes the following steps:
Step 1, the Molecular Dynamics model of thin-film material is established, and sets simulation parameter；
Step 2, model is subjected to molecular dynamics simulation under different process conditions；
Step 3, the elongation of simulation test model expanded by heating obtains the thermal expansion coefficient of thin-film material；
Step 4, the thermal expansion coefficient for comparing corresponding thin-film material under different technology conditions, determines optimum process condition.
Further, the step 1 establishes the molecule of the thin-film material with three-dimensional dimension in LAMMPS simulation softward
Dynamics Simulation Model, the Molecular Dynamics model include simulating box and establishing in the molecule simulated in box
System.
Further, it in the step 3, heats up in isobaric Imitating, test simulation cassette length changing value and former box
The ratio of length tests hot expansibility with this, and then obtains the thermal expansion of the thin-film material under variant drawing process
Coefficient.
Further, the size of the molecular system is determined according to the density of thin-film material and the strand number of addition.
Further, process conditions further include carrying out uniaxial or biaxial stretching operation to the molecular system, to emulate reality
Drawing process condition in existing production process.
Further, the thermal expansion coefficient includes lateral thermal expansion coefficient and longitudinal thermal expansion coefficient, warming temperature model
It encloses for 300K -500K
Further, the process conditions in the step 2 include rate of extension, and the rate of extension is set in 108s-1's
The order of magnitude.
Further, the process conditions in the step 2 further include stretching simulation step number, the rate of extension and stretching die
Quasi- step number stretches generated deformation quantity for determining.
Further, the process conditions in the step 2 further include draft temperature, and the draft temperature is higher than thin-film material
Glass transition temperature in order to stretching induction orientation.
Further, the thin-film material in the step 1 includes polyimide material, and the polyimide material includes
PMDA-ODA, PMDA-BZD and BPDA-ODA.
The control method of the thin-film material thermal expansion coefficient of offer of the invention, to drawing process and test thermal expansion coefficient
Realization relies primarily on is computer and simulation program, by setting specific environmental condition and processing conditions, can ignore
Influence of the factors such as environment for test result；The heating mode of setting program, by measuring the change rate of system size, knot
Fruit can more reflect the true linear expansion coefficient of material compared with mechanical test method.Actual production drawing process can be estimated to material
The influence of mechanical property greatly promotes the precision of test result, reduces experimental cost, shortens experimental period.
Detailed description of the invention
Fig. 1 is the flow diagram of the control method of the thin-film material thermal expansion coefficient in an embodiment of the present invention.
Fig. 2 be an embodiment of the present invention in be uniaxially stretched during molecular system degree of molecular orientation with stretching change
Change figure.
Fig. 3 is that the test of thermal expansion coefficient of the molecular system when stretching undeformed in an embodiment of the present invention is bent
Line.
Fig. 4 A is the test of thermal expansion coefficient of the molecular system in cross directional stretch deformation in an embodiment of the present invention
Curve.
Fig. 4 B is the test of thermal expansion coefficient of the molecular system in longitudinal stretching deformation in an embodiment of the present invention
Curve.
Fig. 5 A is the survey of thermal expansion coefficient of the molecular system in longitudinal stretching deformation in another embodiment of the present invention
Try curve.
Fig. 5 B is the survey of thermal expansion coefficient of the molecular system in longitudinal stretching deformation in another embodiment of the present invention
Try curve.
The present invention that the following detailed description will be further explained with reference to the above drawings.
Specific embodiment
Following will be combined with the drawings in the embodiments of the present invention, and technical solution in the embodiment of the present invention carries out clear, complete
Site preparation description, it is clear that described embodiments are only a part of the embodiments of the present invention, instead of all the embodiments.It is based on
Embodiment in the present invention, it is obtained by those of ordinary skill in the art without making creative efforts every other
Embodiment shall fall within the protection scope of the present invention.
Unless otherwise defined, all technical and scientific terms used herein and belong to technical field of the invention
The normally understood meaning of technical staff is identical.Term as used herein in the specification of the present invention is intended merely to description tool
The purpose of the embodiment of body, it is not intended that in the limitation present invention.Term as used herein " and/or " it include one or more phases
Any and all combinations of the listed item of pass.
Referring to Fig. 1, Fig. 1 is the process of the control method of the thin-film material thermal expansion coefficient in an embodiment of the present invention
Schematic diagram, specifically includes the following steps:
S11, establishes the Molecular Dynamics model of thin-film material, and sets simulation parameter；
Model is carried out molecular dynamics simulation by S12 under different process conditions；
S13, the elongation of simulation test model expanded by heating, obtains the thermal expansion coefficient of thin-film material；
S14 compares the thermal expansion coefficient of corresponding thin-film material under different technology conditions, determines optimum process condition.
Thin-film material in the step S11 includes polyimide material, and the polyimide material is other one pack systems
The material of acid anhydrides and the synthesis of amine formula, such as PMDA-ODA, PMDA-BZD and BPDA-ODA multiple combinations.The thin-film material of foundation
Dynamics Simulation Model be the three-dimensional separation flow based on LAMMPS simulation softward, establishing in LAMMPS simulation softward has
The Molecular Dynamics model of the thin-film material of measurements of the chest, waist and hips size, the Molecular Dynamics model include simulation box and build
The molecular system in simulation box is found, the measurements of the chest, waist and hips size of the Molecular Dynamics model is the ruler of the simulation box
It is very little.The size of the molecular system is determined according to the density of thin-film material and the strand number of addition.
The step S11 includes that simulation parameter is arranged according to the Molecular Dynamics model of foundation, emulation ginseng therein
Number be LAMMPS simulation softward to thin-film material carry out dynamic analysis during it needs to be determined that parameter, parameter include point
The sub- field of force, assemblage, pressure, heating bath mode, time step etc..
Different process conditions of simulating in the step S12 include rate of extension, stretch simulation step number and draft temperature,
Wherein rate of extension is set in 108s-1The order of magnitude；Rate of extension and stretching simulation step-length determine generated deformation quantity；It draws
Glass transition temperature of the temperature higher than thin-film material is stretched so that molecule is in viscous state, and transport properties of molecules is big in drawing process, is convenient for
Stretching induction orientation.By carrying out uniaxial and/or biaxial stretching operation to molecular system, with the drawing in the Realization of Simulation production process
Stretching process condition.
The step S13 is specially the data acquired in simulation process and is analyzed, and obtains lower point of different stretch technique
The corresponding degree of molecular orientation of subsystem and performance parameter.
Indicate degree of molecular orientation to determine the degree of molecular orientation in molecular system, S such as formula by referenced key orientation parameter S
(1) shown in, as S=0, indicate that molecular system is in confusing state；As S=-0.5, indicate that strand all hangs down
Directly and differently- oriented directivity；As S=1.0, indicate that strand is all parallel to differently- oriented directivity, strand is more regular at this time piles up
Together, after molecularly oriented, the active force between the molecule in differently- oriented directivity is parallel to based on chemical bond, and intensity increases, and hangs down
Directly the active force between the molecule in differently- oriented directivity is based on Van der Waals force, strength reduction.Specific direction is generally chosen to make
For differently- oriented directivity, such as draw direction.
N and n respectively indicates the number of chain link on the item number and each strand of every layer of upper strand, and Ψ is strand main shaft
The angle in direction and differently- oriented directivity.
Performance test is specially hot expansibility test.Object has breathing phenomenon, changing capability due to temperature change
Waiting pressure, the variation of length magnitude caused by unit temperature variation, i.e. thermal expansion coefficient.Thermal expansion coefficient includes line expansion
Coefficient, superficial expansivity and the coefficient of volume expansion.For that approximate can regard one-dimensional object as, length is exactly to measure the decision of its volume
Factor, thermal expansion coefficient at this moment can simplify is defined as: unit temperature change under, the incrementss of length and raw footage ratio
Value, as linear expansion coefficient.
Concrete mode is to set pressure as definite value, is heated up in isobaric Imitating, test simulation cassette length changing value and original
The ratio of cassette length is thermal linear expansion coefficient, and then show that the linear heat of molecular system under variant drawing process is swollen
Swollen coefficient finally compares the performance of corresponding thin-film material under different technology conditions, filters out optimum process condition.
It below will the present invention is described further by specific embodiment.
Embodiment 1
Referring to Fig. 2, Fig. 2 is the degree of molecular orientation of molecular system during being uniaxially stretched with the variation diagram of stretching.This reality
It applies example and simulates drawing process using PMDA-ODA type polyimide material to the shadow of the mechanical property of polyimide film material
It rings.
The PMDA-ODA type polyimide material that embodiment 1 uses is made of 125 single-stranded polyimide molecule chains, wherein
Every is made of 20 chain links, and it is 12.0nm × 25.0nm × 8.0nm polyamides that three-dimensional dimension is established in LAMMPS software
Imines three-dimensional molecular Dynamics Simulation Model, according to polyimides density 1.4g/cm3It is true with the polyimide molecule chain number of addition
Determine the size of system.
Parameter needed for determining the operation of the present embodiment molecular dynamics in LAMMPS simulation softward, wherein molecular force field is selected
Select the field of force CVFF；Time step is 1.0fs in relaxation stage, and drawing process is set as 0.05fs；For polyimide material
The temperature of featured configuration drawing process is 800K, hot expansibility test temperature 300K-500K；The selection of assemblage, for stretching
Stage and hot expansibility test phase successively select NVT and NPT assemblage；Heating bath mode is Nose-Hoover heating bath.
Molecular dynamics simulation is carried out to thin-film material according to different process conditions, drawing process temperature is 800K, if
The rate of extension for setting X-axis and Y-axis is respectively 2.5 × 108s-1With 2.0 × 108s-1, setting, which stretches, simulates step number, reaches setting
Stop stretching after tensile deformation, reduces drawing process temperature to 300K.The present embodiment is 0.0 by transverse direction tentering ratio TD, longitudinal
Tentering ratio MD is 0.0；Lateral tentering ratio TD is 1.4, and longitudinal tentering ratio MD is 1.5；Lateral tentering ratio TD is 1.1, longitudinal tentering
It is 1.2 than MD, mechanics of three kinds of different tentering situation sunykatuib analysis drawing process to the polyimide material in the present embodiment
The influence of performance.
The data in simulation process and analysis are acquired, obtains the performance of thin-film material under different technology conditions.Simulated experiment
Room condition carries out isobaric temperature-rise period to the polyimide material after stretching and orientation under the conditions of temperature is 300K-500K.It surveys
The ratio of cassette length changing value and former cassette length is intended in die trial, and then obtains the linear heat of the system under variant drawing process
The coefficient of expansion.
Also referring to Fig. 3, Fig. 4 A, Fig. 4 B, Fig. 5 A and Fig. 5 B, polyimide material under different stretch deformation condition is compared
Mechanical property, obtain in the present embodiment molecular system in the case where lateral tentering ratio is 1.4, longitudinal tentering ratio is 1.5,
The lateral thermal expansion coefficient and longitudinal direction thermal expansion coefficient of molecular system are reduced to 4.67ppm/ DEG C by 26.9ppm/ DEG C；Molecular system
In the case where lateral tentering ratio is 1.1, longitudinal tentering ratio is 1.2, the lateral thermal expansion coefficient of molecular system is by 26.9ppm/
DEG C it is reduced to 17.5ppm/ DEG C, longitudinal thermal expansion coefficient of molecular system is reduced to 7.95ppm/ DEG C by 26.9ppm/ DEG C.According to
Analog result selection meets the optimum process condition that application needs.
The control method of the thin-film material thermal expansion coefficient of offer of the invention, to drawing process and test thermal expansion coefficient
Realization relies primarily on is computer and simulation program, by setting specific environmental condition and processing conditions, can ignore
Influence of the factors such as environment for test result；The heating mode of setting program, by measuring the change rate of system size, knot
Fruit can more reflect the true linear expansion coefficient of material compared with mechanical test method.Actual production drawing process can be estimated to material
The influence of mechanical property greatly promotes the precision of test result, reduces experimental cost, shortens experimental period.
This embodiment is only for implementation process is shown, not by the polyimides or difference of whole tensile deformation conditions
The polyimide material mechanical property of formula is shown, those skilled in the art it should be appreciated that more than
Embodiment is intended merely to illustrate the present invention, and is not used as limitation of the invention, as long as in connotation of the invention
Range it is interior, all fallen in the scope of protection of present invention to suitably changing made by embodiment of above and changing.
Claims (10)
1. a kind of control method of thin-film material thermal expansion coefficient, which is characterized in that specifically includes the following steps:
Step 1, the Molecular Dynamics model of thin-film material is established, and sets simulation parameter；
Step 2, model is subjected to molecular dynamics simulation under different process conditions；
Step 3, the elongation of simulation test model expanded by heating obtains the thermal expansion coefficient of thin-film material；
Step 4, the thermal expansion coefficient for comparing corresponding thin-film material under different technology conditions, determines optimum process condition.
2. the control method of thin-film material thermal expansion coefficient as described in claim 1, it is characterised in that: the step 1 exists
The Molecular Dynamics model with the thin-film material of three-dimensional dimension, the molecular dynamics are established in LAMMPS simulation softward
Simulation model includes simulating box and establishing in the molecular system simulated in box.
3. the control method of thin-film material thermal expansion coefficient as claimed in claim 2, it is characterised in that: in the step 3,
Isobaric Imitating heating, the ratio of test simulation cassette length changing value and former cassette length test hot expansibility with this, into
And obtain the thermal expansion coefficient of the thin-film material under variant drawing process.
4. the control method of thin-film material thermal expansion coefficient as claimed in claim 2, it is characterised in that: the molecular system
Size is determined according to the density of thin-film material and the strand number of addition.
5. the control method of thin-film material thermal expansion coefficient as claimed in claim 2, it is characterised in that: process conditions further include
Uniaxial or biaxial stretching operation is carried out to the molecular system, with the drawing process condition in the Realization of Simulation production process.
6. the control method of thin-film material thermal expansion coefficient as claimed in claim 3, it is characterised in that: the thermal expansion coefficient
Including lateral thermal expansion coefficient and longitudinal thermal expansion coefficient, warming temperature range is 300K -500K.
7. the control method of thin-film material thermal expansion coefficient as described in claim 1, it is characterised in that: in the step 2
Process conditions include rate of extension, and the rate of extension is set in 108s-1The order of magnitude.
8. the control method of thin-film material thermal expansion coefficient as claimed in claim 6, it is characterised in that: in the step 2
Process conditions further include stretching simulation step number, and the rate of extension and stretching simulate step number and stretch generated deformation for determining
Amount.
9. the control method of thin-film material thermal expansion coefficient as described in claim 1, it is characterised in that: in the step 2
Process conditions further include draft temperature, and the draft temperature is higher than the glass transition temperature of thin-film material in order to which stretching induction takes
To.
10. the control method of thin-film material thermal expansion coefficient as described in claim 1, it is characterised in that: in the step 1
Thin-film material includes polyimide material, and the polyimide material includes PMDA-ODA, PMDA-BZD and BPDA-ODA.
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| CN113593651A (en) * | 2021-07-27 | 2021-11-02 | 南京理工大学 | Conductive silver paste component design and performance prediction method |
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Application publication date: 20190913 |