CN110517734A - A kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics - Google Patents
A kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics Download PDFInfo
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- CN110517734A CN110517734A CN201910883192.8A CN201910883192A CN110517734A CN 110517734 A CN110517734 A CN 110517734A CN 201910883192 A CN201910883192 A CN 201910883192A CN 110517734 A CN110517734 A CN 110517734A
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- carbon nanotube
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- interfacial detachment
- speed
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- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Abstract
The invention discloses a kind of two-dimensional layered structure interfacial detachment speed detection method based on molecular dynamics, this method is mainly characterized by: being demonstrated by molecule power theory and simulation calculation software using Double-walled Carbon Nanotube as the feasibility of detectors measure Interface Crack expansion rate, and is detected two-dimensional nano layer structure Interface Crack tip location and precise measurement interfacial detachment speed by this method.Interfacial property detection range is extended to nanoscale by this method, high-speed photography is based on different from tradition, sound emission, the macro-scale interfacial detachment nature examination method of detection method of eddy and crack gage sensor method of testing, creative detects nano-scale dimension interlayer unsticking speed using the weak frictional property of Double-walled Carbon Nanotube interlayer, principle is simple, measurement is accurate, compensate for the blank of nm regime interfacial detachment nature examination, foundation and basis are provided to detect the practical application of nanoscale interfacial property, thus there is wide application prospect and guiding value.
Description
Technical field
The invention belongs to nano-material surface/interface tech fields, are related to a kind of nanometer based on molecular dynamics simulation
Grade interfacial detachment speed detection method.
Background technique
Two-dimensional layered structure is all widely answered from macroscopic view to nano-scale dimension due to its superior thermodynamic behaviour
With, such as the composite plate in wing, biomimetic prosthetic compound eye and flexible nano electronic device.However, being answered in these layer structures
In, interface exists since place's stress collection neutralizes defect, tends to unsticking, is the root for determining entire building security performance height
Source.Therefore, accurately measurement interfacial property is most important in the application of numerous layer structures.
The key factor of interfacial detachment speed, i.e. Interface Crack expansion rate as characterization interface property is assessment interface
Toughness important indicator.The method of traditional crack propagation velocity detection mainly includes high-speed photography, sound emission, detection method of eddy and
Crack gage sensor method of testing.High-speed photography often differentiates inaccurate, use by continuously image recording state of crack growth
It is upper relatively difficult.Acoustic emission will generate elastic wave information by acoustic emission sensor and be converted into telecommunications in crack propagation process
Number so achieve the purpose that detect crack propagation, be widely used, but complicated for operation.Detection method of eddy is based on coil pickoff
Electromagnetic induction principle detects crack propagation, and anti-interference and signal-to-noise ratio problem is than more prominent.Crack gage sensor is to utilize foil gauge
Wiregrating be pulled off in crack propagation to indicate crack tip position, to measure the propagation and spread speed of crackle, but
This method depends on the sensitivity of crack gage and the accurate evaluation to crack initiation position unduly.
The above method is because scale limits, and there are certain errors, are only limitted to macro-scale Crack growth detection.Due to nanometer
Complexity under scale and accurate operation requirement, even detect interfacial detachment property without any effective method, this also at
The design of limitation nanometer laminated structure and one of the main reasons is widely applied.It is, thus, sought for a kind of be suitable for nanoscale
The method of its unsticking velocity measuring of interface precise measurement.
Summary of the invention
In order to overcome traditional crack propagation nature examination method to be unable to measure nanoscale crack propagation, nanoscale circle is made up
The blank of face crack expansibility quality detection, the present invention provide a kind of two-dimensional layered structure interfacial detachment speed based on molecular dynamics
Spend detection method, this method not only can with precise measurement nano-interface crack propagation, but also can with qualitative evaluation interface rigidity,
It is easy to operate, the technology of preparing mature of detection device.
To achieve the goals above, technical scheme is as follows: using molecule power theory and simulation calculation side
Method research and utilization Double-walled Carbon Nanotube detects nano-structural interfaces unsticking speed scheme, that is, passes through building multiple groups carbon nanotube and spy
Determine the two layer interface of rigidity and complete to assemble, Molecular Dynamics are carried out to interfacial detachment property, are extended using Interface Crack
Calculation method realize to the precise measurement and evaluation of nanoscale interfacial detachment speed.Specific step is as follows:
(1) based on Molecular Dynamics software Materials Studio building two-dimensional nano INTERFACE MODEL and multiple pairs
Layer carbon nanometer model assembly.INTERFACE MODEL is first using graphene-spring model common in Molecular Dynamics technology
First construct the graphene band and n Double-walled Carbon Nanotube model of two same sizes.Export atomic coordinate files.
(2) it is based on Molecular Visualization software VMD, realizes carbon nanotube/film/base system assembling.Above-mentioned atom is sat
File is marked to import in VMD.Each space of components position is adjusted, has made upper layer graphene band (film) and lower layer's graphene band (just
Property substrate) stack, guarantee interlamellar spacingAnd spring is established between film and substrate and forms interface；N double-layer carbon is received
Mitron is neatly placed into above interfacePosition, be successively respectively labeled as i, wherein i=1,2,3 ..., n.Carbon nanometer
Pipe i and i+1 distance are set as Δ Li.Last derived molecule dynamics simulation software Lammps can Direct Recognition fulll type
Data file.
(3) progress of interfacial detachment detection method is carried out to application carbon nanotube based on Molecular Dynamics software Lammps
Emulation.Basic setup: after data file obtained in Molecular Dynamics software Lammps read step (2), setting unit,
Boundary condition, quality, time integral step-length.Force field parameter setting: airebo gesture describes C in carbon nanotube/film/base system
Interaction between atoms, spring effect are described using harmonic key type.Testing process setting: tempering substrate and bilayer first
Carbon nanotube inner tube, outer tube keep freely and keep constant temperature relaxation grace time under NVT assemblage；Then setting film is viscous
Degree and spring breakage condition emulate rigidity bonding interface；Then before film one end application constant speed tensile load, unsticking area
End forms Interface Crack and propagates forward at any time, realizes interface debonding emulation；It finally exports carbon nanotube outer tube angular speed and is
System coordinate, and be stored in log file and dump file respectively；
(4) data processing is carried out to simulation result based on visual software VMD and mapping software Origin.By step (3)
Middle Dump file is loaded into VMD, and it is aobvious to carry out image conversion to the simulation process of two-dimensional layer nano-structural interfaces unsticking nature examination
Show, observing interface unsticking in the case where stretching lotus effect leads to Interface Crack communication process and Double-walled Carbon Nanotube rotary motion trace.It extracts
(3) time of log file and each carbon nanotube outer tube angular velocity information in step are imported in Oringin and are mapped, and are extracted each
Carbon nanotube starts time Ti。
(5) based on the critical data obtained above, two-dimensional nano layer structure interfacial detachment speed is calculated.
Airebo potential function is mutual between C atom description carbon nanotube/film/substrate interface system in the present invention
Effect, spring effect are described using harmonic key type, airebo gesture and harmonic key type concrete form are as follows:
Wherein:WithIt indicates the repulsion between atom i and j and attracts item, bijFor multi-body potential parameter, rijIt is between atom
Away from εijAnd σijRespectively potential well depth parameter and zero passage distance parameter.
Wherein K is spring rate, and r is both ends of the spring atomic distance, by changing the adjustable interface rigidity of spring rate
To emulate interface cementing property between different materials.
In the present invention, film viscosity is set, different toughness material interfaces are emulated.It is tough using being constructed in Molecular Dynamics
Property interface general technology, film viscosity is set using fix viscous order, for simulating different toughness material interfaces.
In the present invention, two-dimensional nano layer structure interfacial detachment speed is calculated.It is de- to be calculated by the following formula average surface
Viscous speed
Wherein, Δ LiThe distance between carbon nanotube i and i+1, TiStart the time for carbon nanotube i.
Due to the application of the above technical scheme, compared with prior art, the present invention having the advantage that
1. creativeness, which is proposed, for the first time detects interfacial detachment speed scheme using friction characteristic weak between Double-walled Carbon Nanotube.It is existing
Some crack detecting methods can only detect crack propagation property under macro-scale, not be suitable for nanoscale Interface detection.This method
Nanoscale Interface Crack expansion rate can accurately be detected, while the qualitative evaluation pass of interfacial detachment speed and interface rigidity
System.
2. having successfully completed double-layer carbon using friction characteristic weak between Double-walled Carbon Nanotube using molecular dynamics simulation and having received
The emulation of mitron detection interfacial detachment speed, it was demonstrated that the feasibility that interfacial detachment is detected by carbon nanotube discloses and passes through
This method realizes the microcosmic mechanism of Interface detection, provides fundamental basis and instructs for the practical application of this method.
3. the program is easy to operate, it is easy to implement, detection accuracy is high, and carbon nanotube preparation technology mature, takes
Material is easy.
Detailed description of the invention
Fig. 1 is Double-walled Carbon Nanotube detection two-dimensional nano layered interface unsticking rate pattern；
Fig. 2 is interfacial detachment process visualization image；
Fig. 3 is that the angular speed of carbon nanotube detector during interfacial detachment changes with time；
Fig. 4 is the Crack Tip expansion rate prediction of interfacial detachment；
Fig. 5 is the crack tip expansion rate prediction of different interface rigidity interfacial detachments；
Red and blue dotted line represents optional numerous carbon nanotube and substrate endless in practical application in figure.
Specific embodiment mode
The present invention is described in further details in the following with reference to the drawings and specific embodiments.
Embodiment 1: a kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics, including building
The two layer interface of multiple groups carbon nanotube and certain stiffness simultaneously is completed to assemble, and carries out Molecular Dynamics to interfacial detachment property,
The precise measurement to nanoscale interfacial detachment speed is realized using the starting time method of carbon nanotube outer tube rotation, extremely such as Fig. 1
Shown in Fig. 5, implementation of the invention can be sequentially included the following steps:
Step 1, based on Molecular Dynamics software Materials Studio building two-dimensional nano INTERFACE MODEL and more
A double-layer carbon nanometer model assembly.INTERFACE MODEL is using graphene-spring mould common in Molecular Dynamics technology
Type constructs firstTwo graphene bands and 3 Double-walled Carbon Nanotube models.Double-walled Carbon Nanotube is by chirality
The outer tube of the inner tube of (15,0) and (24,0) forms, and length is respectivelyWithExport atomic coordinate files.
Step 2, it is based on Molecular Visualization software VMD (Visual Molecular Dynamics), realization carbon nanotube/
Film/base system assembling.Such as Fig. 1, above-mentioned atomic coordinate files are imported in VMD.Each space of components position is adjusted, upper layer is made
Graphene band (film) stacks a kind of (side of interlayer symmetrical stack by AA mode with lower layer's graphene band (rigid basement)
Formula), guarantee interlamellar spacingAnd spring is established between film and substrate and forms interface；By 3 Double-walled Carbon Nanotubes away from the right side
EndPlace value be successively neatly placed into above interfacePosition, from right to left be labeled as 1,2,3, to simplify the calculation
Process, distance is set as same value between carbon nanotube, i.e.,Last derived molecule dynamics simulation software Lammps
(Large-scale Atomic/Molecular Massively Parallel Simulator) can Direct Recognition fulll
Type data file.
Step 3, interfacial detachment detection method is carried out to application carbon nanotube based on Molecular Dynamics software Lammps
Carry out simulation calculation.After the resulting data file of Molecular Dynamics software Lammps read step 2, setting unit metal,
The direction boundary condition y cycle boundary, other boundaries be it is aperiodic, quality is disposed as carbon atom quality 12.01, time integral step
A length of 0.001ps.
Airebo gesture describes C interaction between atoms in carbon nanotube/film/base system, and spring effect uses
The description of harmonic key type, airebo gesture concrete form are as follows:
Wherein:WithIt indicates the repulsion between atom i and j and attracts item, bijFor multi-body potential parameter, rijIt is between atom
Away from εijAnd σijRespectively potential well depth parameter and zero passage distance parameter；
Harmonic key type concrete form are as follows:
Wherein K is spring rate, and r is both ends of the spring atomic distance, by changing the adjustable interface rigidity of spring rate
To emulate interface cementing property between different materials.
Tempering substrate and Double-walled Carbon Nanotube inner tube, outer tube keep keeping constant temperature 1K, relaxation freely and under NVT assemblage
200ps；
Film viscosity and spring breakage condition are set, certain stiffness bonding interface is emulated.Using in Molecular Dynamics
Tough interface general technology is constructed, is using fix viscous order setting graphene film viscosity drag parameterFor simulating tough interface.Spring breakage condition setting is that critical length is
Apply constant speed tensile load in film right endContinue 1500ps, unsticking area front end forms interface and splits
Line is propagated forward at any time, realizes interface debonding emulation；Carbon nanotube outer tube angular speed and system coordinates are finally exported, and respectively
It is stored in log file and dump file；
Step 4, data processing is carried out to simulation result based on visual software VMD and mapping software Origin.By step 3
In Dump file be loaded into VMD, image conversion is carried out to the simulation process of two-dimensional layer nano-structural interfaces unsticking nature examination
It has been shown that, observing interface unsticking in the case where stretching lotus effect lead to Interface Crack communication process and Double-walled Carbon Nanotube rotary motion trace, such as
Fig. 2.The time of log file and each carbon nanotube outer tube angular velocity information in extraction step 3 are imported in Oringin and are mapped, such as
Fig. 3 extracts each carbon nanotube starting time Ti。
Step 5, based on the critical data obtained above, two-dimensional nano layer structure interfacial detachment speed is calculated.By with
Lower formula calculates average surface unsticking speed
Wherein, Δ LiThe distance between carbon nanotube i and i+1, TiStart the time for carbon nanotube i.Such as Fig. 4, by above-mentioned
The interfacial detachment speed and practical interfacial detachment velocity error that formula detects are less than 2%.
It repeats the above steps, by changing the step spring stiffness in 3, adjusts interfacial property to change interfacial detachment speed,
Verifying present invention detection different-stiffness two-dimensional nano interfacial detachment speed, as a result as shown in figure 5, illustrating that the present invention can be examined accurately
Different-stiffness nanoscale interface is surveyed, and detection accuracy is up to 98%.
Claims (4)
1. a kind of two-dimensional layered structure interfacial detachment nature examination method based on molecular dynamics, it is characterised in that including following
Step:
(1) based on Molecular Dynamics software Materials Studio building two-dimensional nano INTERFACE MODEL and multiple double-layer carbons
Nanometer model assembly；INTERFACE MODEL uses graphene-spring model, constructs the graphene band of two same sizes first
With n Double-walled Carbon Nanotube model；Export atomic coordinate files；
(2) it is based on Molecular Visualization software VMD, realizes carbon nanotube/film/base system assembling: by above-mentioned atomic coordinates text
Part imports in VMD, adjusts each space of components position, makes the i.e. rigid base of upper layer graphene band i.e. film and lower layer's graphene band
Bottom stacks, and guarantees interlamellar spacingAnd spring is established between film and substrate and forms interface；N Double-walled Carbon Nanotube is whole
It is placed into above interface togetherPosition, be successively respectively labeled as i, wherein i=1,2,3 ..., n；Carbon nanotube i and i+
1 distance is set as Δ Li；The identifiable fulll type data file of last derived molecule dynamics simulation software Lammps；
(3) interfacial detachment detection method is carried out to application carbon nanotube based on Molecular Dynamics software Lammps to imitate
True: basic parameter setting: after data file obtained in Molecular Dynamics software Lammps read step (2), setting is single
Position, boundary condition, quality, time integral step-length；Force field parameter setting: airebo gesture describes carbon nanotube/film/base system
Middle C interaction between atoms, spring effect are described using harmonic key type；Testing process setting: first tempering substrate and
Double-walled Carbon Nanotube inner tube, outer tube keep freely and keep constant temperature relaxation grace time under NVT assemblage；Then it is arranged thin
Film viscosity and spring breakage condition emulate rigidity bonding interface；Then apply constant speed tensile load, unsticking in film one end
Area front end forms Interface Crack and propagates forward at any time, realizes interface debonding emulation；Finally export carbon nanotube outer tube angular speed
And system coordinates, and be stored in log file and dump file respectively；
(4) data processing is carried out to simulation result based on visual software VMD and mapping software Origin: will be in step (3)
Dump file is loaded into VMD, is carried out image conversion to the simulation process of two-dimensional layer nano-structural interfaces unsticking nature examination and is shown,
Observing interface unsticking in the case where stretching lotus effect leads to Interface Crack communication process and Double-walled Carbon Nanotube rotary motion trace；It extracts (3)
The time of log file and each carbon nanotube outer tube angular velocity information in step import in Oringin and map, extract each carbon
Nanotube starts time Ti；
(5) based on the data obtained above, two-dimensional nano layer structure interfacial detachment speed is calculated.
2. a kind of two-dimensional layered structure interfacial detachment nature examination side based on molecular dynamics according to claim 1
Method, which is characterized in that in described step (3) the force field parameter setting, airebo potential function is suitable for description carbon nanotube/thin
Interact between C atom in film/substrate interface system, harmonic key type describe spring effect, airebo gesture and
Harmonic key type concrete form are as follows:
Wherein:WithIt indicates the repulsion between atom i and j and attracts item, bijFor multi-body potential parameter, rijIt is atomic distance,
εijAnd σijRespectively potential well depth parameter and zero passage distance parameter；
Wherein K is spring rate, and r is both ends of the spring atomic distance, is imitated by changing the adjustable interface rigidity of spring rate
Interface cementing property between true different materials.
3. a kind of two-dimensional layered structure interfacial detachment nature examination side based on molecular dynamics according to claim 1
Method, which is characterized in that in step (3) the testing process setting, film viscosity is set, tough interface coating is emulated, is used
Graphene film viscosity is arranged in fix viscous order, for simulating tough interface.
4. a kind of two-dimensional layered structure interfacial detachment nature examination side based on molecular dynamics according to claim 1
Method, which is characterized in that calculate two-dimensional nano layer structure interfacial detachment speed in the step (5), be to pass through following formula
Calculate average surface unsticking speed
Wherein, Δ LiThe distance between carbon nanotube i and i+1, TiStart the time for carbon nanotube i.
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