CN110517734B - Method for detecting interfacial debonding property of two-dimensional layered structure based on molecular dynamics - Google Patents

Method for detecting interfacial debonding property of two-dimensional layered structure based on molecular dynamics Download PDF

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CN110517734B
CN110517734B CN201910883192.8A CN201910883192A CN110517734B CN 110517734 B CN110517734 B CN 110517734B CN 201910883192 A CN201910883192 A CN 201910883192A CN 110517734 B CN110517734 B CN 110517734B
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陈培见
李尧
韩业坤
娄立群
高峰
杨玉贵
董纪伟
刘昊
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Abstract

The invention discloses a two-dimensional layered structure interface debonding speed detection method based on molecular dynamics, which is mainly characterized in that: the feasibility of measuring the interface crack propagation speed by using the double-layer carbon nano tube as a detector is proved by the aid of molecular dynamics theory and simulation calculation software, and the method is used for detecting the position of the two-dimensional nano laminated structure interface crack tip and accurately measuring the interface debonding speed. The method expands the detection range of the interface property to the nano scale, is different from the traditional macroscopic scale interface debonding property detection method based on high-speed photography, acoustic emission, an eddy current detection method and a crack sheet sensor test method, creatively utilizes the interlayer weak friction property of the double-layer carbon nano tube to detect the debonding speed between nano scale layers, has simple principle and accurate measurement, makes up the blank of the interfacial debonding property detection in the nano field, provides basis and foundation for the actual application of detecting the interface property of the nano scale, and has wide application prospect and guidance value.

Description

Method for detecting interfacial debonding property of two-dimensional layered structure based on molecular dynamics
Technical Field
The invention belongs to the technical field of nano material surface/interface, and relates to a nano interface debonding speed detection method based on molecular dynamics simulation.
Background
Due to its superior thermodynamic properties, two-dimensional layered structures are widely used from macroscopic scales to nanoscale scales, such as composite plates in wings, bionic artificial compound eyes and flexible nano electronic devices. However, in the application of the laminated structures, the interface is easy to be debonded due to stress concentration and defects, and is the root of determining the high and low safety performance of the whole construction. Therefore, accurate measurement of interface properties is critical in many layered structure applications.
The interface debonding speed, namely the interface crack propagation speed, is taken as a key factor for representing the interface property and is an important index for evaluating the interface toughness. The traditional crack propagation speed detection method mainly comprises high-speed photography, acoustic emission, an eddy current detection method and a crack sheet sensor test method. High-speed photography often makes it difficult to resolve the crack propagation state by continuously recording the crack propagation state as an image. The acoustic emission technology converts elastic wave information generated in the crack propagation process into an electric signal through an acoustic emission sensor so as to achieve the purpose of detecting crack propagation, and the acoustic emission technology is wide in application but complex in operation. The eddy current detection method is used for detecting crack propagation based on the electromagnetic induction principle of a coil sensor, and has prominent problems of interference resistance and signal-to-noise ratio. The crack sheet sensor measures the crack propagation amount and propagation speed by indicating the position of the crack tip by means of the fact that a wire grid of a strain gauge is broken when a crack propagates, but the method excessively depends on the sensitivity of the crack sheet and the accurate evaluation of the crack position of the crack.
The method is limited to the macro-scale crack propagation detection due to the scale limitation and certain errors. Due to the complexity and precise operation requirements at the nanometer scale, no effective method for detecting the interfacial debonding property exists, which also becomes one of the main reasons for limiting the design and wide application of the nano-layered structure. Therefore, a method suitable for detecting the debonding speed of the nanoscale interface by accurate measurement needs to be found.
Disclosure of Invention
In order to overcome the defect that the traditional crack propagation property detection method cannot measure the nano-scale crack propagation and make up the blank of the nano-scale interface crack propagation property detection, the invention provides the molecular dynamics-based two-dimensional layered structure interface debonding speed detection method.
In order to achieve the purpose, the technical scheme of the invention is as follows: the method adopts the molecular dynamics theory and the simulation calculation method to research the scheme of detecting the debonding speed of the nano-structure interface by using the double-layer carbon nano-tubes, namely, the molecular dynamics simulation is carried out on the debonding quality of the interface by constructing a plurality of groups of carbon nano-tubes and double-layer interfaces with specific rigidity and completing the assembly, and the accurate measurement and evaluation of the debonding speed of the nano-scale interface are realized by using the calculation method of interface crack propagation. The method comprises the following specific steps:
(1) and constructing a two-dimensional nano interface model and a plurality of double-layer carbon nano model components based on the Materials Studio of the molecular dynamics simulation software. The interface model adopts a graphene-spring model commonly used in the molecular dynamics simulation technology, and firstly, two graphene strips with the same size and n double-layer carbon nanotube models are constructed. And exporting the atomic coordinate file.
(2) And (3) realizing the assembly of the carbon nanotube/film/substrate system based on the molecular visualization software VMD. And importing the atomic coordinate file into the VMD. The spatial positions of all the components are adjusted to ensure that the upper graphene strip (film) and the lower graphene strip (rigid substrate) are stacked to ensure the interlayer spacing
Figure BDA0002206498980000021
And establishing a spring forming interface between the membrane and the substrate; putting n double-layer carbon nanotubes above the interface
Figure BDA0002206498980000022
Are sequentially marked as i, wherein i is 1,2, 3. The distance between the carbon nanotube i and i +1 is set as Δ Li. Finally, exportThe molecular dynamics simulation software Lammps can directly identify the fulll type data file.
(3) And simulating the method for detecting the interfacial debonding of the carbon nano tube by using the molecular dynamics simulation software Lammps. Basic setting: and (3) after the data file obtained in the step (2) is read by the molecular dynamics simulation software Lammps, setting unit, boundary conditions, mass and time integration step length. Setting force field parameters: the airebo potential describes the interaction between C atoms in the carbon nanotube/film/substrate system and the spring action is described by the harmonic bond type. Setting a detection flow: firstly, toughening a substrate and a double-layer carbon nanotube inner tube, wherein the outer tube keeps free and keeps constant temperature relaxation for sufficient time under NVT (noise vibration and harshness) ensemble; setting the viscosity of the film and the fracture condition of the spring, and simulating a rigidity bonding interface; then applying a constant-speed tensile load on one end of the film, and forming an interface crack at the front end of the debonding area to propagate forwards along with time so as to realize interface delamination simulation; finally, outputting the angular velocity and the system coordinate of the carbon nanotube outer tube, and respectively storing the angular velocity and the system coordinate in a log file and a dump file;
(4) and carrying out data processing on the simulation result based on the visualization software VMD and the drawing software Origin. And (4) loading the Dump file in the step (3) into the VMD, displaying the image of the simulation process of the debonding property detection of the two-dimensional layered nanostructure interface, and observing the crack propagation process of the interface and the rotation track of the double-layer carbon nano tube caused by the debonding of the interface under the action of tensile load. Extracting the time of the log file and the angular speed information of each carbon nano tube in the step (3), leading the log file and the angular speed information into Oringin for mapping, and extracting the starting time T of each carbon nano tubei。
(5) And calculating the interface debonding speed of the two-dimensional nano laminated structure based on the obtained key data.
The airbo potential function in the invention is suitable for describing the interaction between C atoms in a carbon nanotube/film/substrate interface system, the spring action is described by a type of harmonic bond, and the airbo potential and the harmonic bond are specifically in the form of:
Figure BDA0002206498980000023
wherein:
Figure BDA0002206498980000024
and
Figure BDA0002206498980000025
representing the repulsion and attraction terms between atoms i and j, bijIs a multi-posture parameter, rijIs the atomic distance, εijAnd σijRespectively a potential well depth parameter and a zero crossing distance parameter.
Figure BDA0002206498980000031
K is the spring stiffness, r is the distance between atoms at two ends of the spring, and the interface stiffness can be adjusted by changing the spring stiffness to simulate the interface bonding property between different materials.
In the invention, the viscosity of the film is set to simulate the interfaces of materials with different toughness. The method adopts a general technology for constructing a flexible interface in molecular dynamics simulation, and uses a fix viscous command to set the viscosity of the film for simulating different flexible material interfaces.
In the invention, the interface debonding speed of the two-dimensional nano-layered structure is calculated. The average interfacial debonding speed was calculated by the following formula
Figure BDA0002206498980000032
Figure BDA0002206498980000033
Wherein, Δ LiIs the distance between the carbon nanotubes i and i +1, TiThe carbon nanotube i start time.
Due to the application of the technical scheme, compared with the prior art, the invention has the following advantages:
1. the scheme for detecting the interface debonding speed by using the weak friction characteristic between the double-layer carbon nano-tubes is creatively provided for the first time. The existing crack detection method can only detect the crack propagation property under the macro scale and is not suitable for the detection of the nano-scale interface. The method can accurately detect the crack propagation speed of the nanoscale interface, and qualitatively evaluate the relationship between the interface debonding speed and the interface rigidity.
2. The simulation of the debonding speed of the double-layer carbon nanotube detection interface is successfully completed by utilizing molecular dynamics simulation and the weak friction characteristic between the double-layer carbon nanotubes, the feasibility of the debonding of the carbon nanotube detection interface is proved, the microscopic mechanism for realizing the interface detection by the method is disclosed, and the theoretical basis and the guidance are provided for the practical application of the method.
3. The method has the advantages of simple operation, easy implementation, high detection precision, mature carbon nanotube preparation technology and easy material acquisition.
Drawings
FIG. 1 is a model for detecting the debonding speed of a two-dimensional nano-layered interface by using a double-layered carbon nanotube;
FIG. 2 is an image of an interface debonding process visualization;
FIG. 3 is a graph of angular velocity of a carbon nanotube detector over time during interfacial debonding;
FIG. 4 is a crack tip propagation velocity prediction for interfacial debonding;
FIG. 5 is a crack tip propagation velocity prediction for interfacial debonding at different interfacial stiffnesses;
the red and blue dotted lines in the figure represent the myriad of carbon nanotubes that can be selected for practical use and the substrate is infinitely long.
Detailed description of the preferred embodiments
The invention is described in further detail below with reference to the figures and specific embodiments.
Example 1: a method for detecting the debonding property of a two-dimensional layered structure interface based on molecular dynamics comprises the steps of constructing a plurality of groups of carbon nanotubes and a double-layer interface with specific rigidity, completing assembly, performing molecular dynamics simulation on the debonding property of the interface, and realizing accurate measurement of the debonding speed of a nanoscale interface by utilizing a starting time method for the rotation of an outer tube of the carbon nanotubes, as shown in figures 1 to 5, the implementation of the method can be performed according to the following steps:
step 1, constructing a two-dimensional nano interface model and a plurality of nano interface models based on Materials Studio of molecular dynamics simulation softwareA double-layer carbon nano model component. The interface model adopts a graphene-spring model commonly used in the molecular dynamics simulation technology, and is firstly constructed
Figure BDA0002206498980000041
And 3 double-layer carbon nanotube models. The double-layer carbon nanotube consists of chiral (15,0) inner tube and chiral (24,0) outer tube, the lengths of which are respectively
Figure BDA0002206498980000042
And
Figure BDA0002206498980000043
and exporting the atomic coordinate file.
And 2, realizing the assembly of the carbon nano tube/film/substrate system based on Molecular visualization software VMD (visual Molecular dynamics). As in fig. 1, the above-described atomic coordinate file is imported into the VMD. The spatial positions of all the components are adjusted to ensure that the upper graphene strip (film) and the lower graphene strip (rigid substrate) are stacked in an AA mode (an interlaminar symmetrical stacking mode), so as to ensure the interlaminar spacing
Figure BDA0002206498980000044
And establishing a spring forming interface between the membrane and the substrate; 3 double-layer carbon nano tubes are arranged at the right end of the distance
Figure BDA0002206498980000045
The place values are orderly arranged above the interface
Figure BDA0002206498980000046
Is marked 1,2,3 from right to left, and the distances between the carbon nanotubes are set to the same value, i.e., to simplify the calculation process
Figure BDA0002206498980000047
And finally, exporting a fulll type data file which can be directly identified by Molecular dynamics simulation software Lammps (Large-scale Atomic/Molecular massive Parallel Simulator).
And 3, performing simulation calculation on the method for detecting the interfacial debonding of the carbon nano tube based on molecular dynamics simulation software Lammps. And (3) after the data file obtained in the step (2) is read by the molecular dynamics simulation software Lammps, setting unit metal, the periodic boundary of the boundary condition in the y direction, the non-periodic boundaries of other boundaries, the mass of carbon atoms as 12.01 and the time integration step as 0.001 ps.
The airebo potential, which describes the interaction between C atoms in the carbon nanotube/film/substrate system, is described by the type of harmonic bond, and is specified in the form:
Figure BDA0002206498980000048
wherein:
Figure BDA0002206498980000049
and
Figure BDA00022064989800000410
representing the repulsion and attraction terms between atoms i and j, bijIs a multi-posture parameter, rijIs the atomic distance, εijAnd σijRespectively a potential well depth parameter and a zero-crossing distance parameter;
the harmonic bond type is specified as:
Figure BDA00022064989800000411
k is the spring stiffness, r is the distance between atoms at two ends of the spring, and the interface stiffness can be adjusted by changing the spring stiffness to simulate the interface bonding property between different materials.
The outer tube keeps free and keeps constant temperature 1K under NVT ensemble, and relaxes 200 ps;
the film viscosity and the spring fracture conditions were set to simulate a specific stiffness bonding interface. The method adopts a general technology for constructing a toughness interface in molecular dynamics simulation, and uses a fix viscous command to set a viscosity resistance parameter of the graphene film as
Figure BDA0002206498980000051
For simulating a ductile interface. The spring rupture condition is set to a critical spring length of
Figure BDA0002206498980000052
Applying a constant speed tensile load to the right end of the film
Figure BDA0002206498980000053
The time lasts for 1500ps, interface cracks formed at the front end of the debonding area propagate forwards along with time, and interface delamination simulation is realized; finally, outputting the angular velocity and the system coordinate of the carbon nanotube outer tube, and respectively storing the angular velocity and the system coordinate in a log file and a dump file;
and 4, performing data processing on the simulation result based on the visualization software VMD and the drawing software Origin. And (3) loading the Dump file in the step (3) into a VMD, displaying the simulation process of the two-dimensional layered nanostructure interface debonding property detection in an imaging manner, and observing the interface crack propagation process and the double-layer carbon nanotube rotation track caused by the debonding of the interface under the action of tensile load, as shown in figure 2. Extracting the time of the log file in the step 3 and the angular velocity information of each carbon nanotube, importing the information into Oringin for mapping, and extracting the starting time T of each carbon nanotube as shown in FIG. 3i。
And 5, calculating the interface debonding speed of the two-dimensional nano laminated structure based on the obtained key data. The average interfacial debonding speed was calculated by the following formula
Figure BDA0002206498980000054
Figure BDA0002206498980000055
Wherein, Δ LiIs the distance between the carbon nanotubes i and i +1, TiThe carbon nanotube i start time. As shown in fig. 4, the error between the interface debonding speed detected by the above formula and the actual interface debonding speed is less than 2%.
The above steps are repeated, the interface debonding speed is changed by changing the spring rigidity in the step 3 and adjusting the interface property, and the debonding speed of the two-dimensional nano interface with different rigidity is verified to be detected by the method, and the result is shown in fig. 5, which shows that the method can accurately detect the nano interface with different rigidity, and the detection precision is as high as 98%.

Claims (4)

1. A two-dimensional layered structure interface debonding property detection method based on molecular dynamics is characterized by comprising the following steps:
(1) constructing a two-dimensional nano interface model and a plurality of double-layer carbon nano model components based on the Materials Studio of the molecular dynamics simulation software; firstly, constructing two graphene strips with the same size and n double-layer carbon nanotube models; exporting an atomic coordinate file;
(2) based on the molecular visualization software VMD, the assembly of the carbon nanotube/film/substrate system is realized: the atomic coordinate file is imported into the VMD, and the spatial positions of all the components are adjusted to ensure that the upper graphene strip, namely the film, is stacked with the lower graphene strip, namely the rigid substrate, so as to ensure the interlayer spacing
Figure FDA0002451214500000011
And establishing a spring forming interface between the membrane and the substrate; putting n double-layer carbon nanotubes above the interface
Figure FDA0002451214500000012
The positions of (a) are sequentially marked as i, wherein i is 1,2, 3. The distance between the carbon nanotube i and i +1 is set as Δ Li(ii) a Finally, exporting a fulll type data file which can be identified by molecular dynamics simulation software Lammps;
(3) the method for detecting the interfacial debonding of the carbon nanotube by applying the carbon nanotube is simulated based on molecular dynamics simulation software Lammps: setting basic parameters: after the data file obtained in the step (2) is read by molecular dynamics simulation software Lammps, unit, boundary condition, quality and time integral step length are set; setting force field parameters: the airebo potential describes the interaction between C atoms in the carbon nanotube/film/substrate system, and the spring action is described by the harmonic bond type; setting a detection flow: firstly, toughening a substrate and a double-layer carbon nanotube inner tube, wherein the outer tube keeps free and keeps constant temperature relaxation for sufficient time under NVT (noise vibration and harshness) ensemble; setting the viscosity of the film and the fracture condition of the spring, and simulating a rigidity bonding interface; then applying a constant-speed tensile load on one end of the film, and forming an interface crack at the front end of the debonding area to propagate forwards along with time so as to realize interface delamination simulation; finally, outputting the angular velocity and the system coordinate of the carbon nanotube outer tube, and respectively storing the angular velocity and the system coordinate in a log file and a dump file;
(4) and (3) carrying out data processing on the simulation result based on visual software VMD and drawing software Origin: loading the Dump file in the step (3) into a VMD, carrying out imaging display on the simulation process of the debonding property detection of the two-dimensional layered nanostructure interface, and observing the crack propagation process of the interface and the rotation track of the double-layer carbon nano tube caused by the debonding of the interface under the action of tensile load; extracting the time of the log file and the angular speed information of each carbon nano tube in the step (3), leading the log file and the angular speed information into Oringin for mapping, and extracting the starting time T of each carbon nano tubei；
(5) Based on the distance Delta L between the carbon nano tube i and the i +1iCarbon nanotube i start-up time TiAnd starting time T of carbon nano tube i +1i+1Calculating the debonding speed v of the two-dimensional nano-layered structure interface,
Figure FDA0002451214500000013
2. the method for detecting the interfacial debonding property of a two-dimensional layered structure based on molecular dynamics as claimed in claim 1, wherein in the setting of the force field parameters in step (3), the ai rebo potential is specifically defined as:
Figure FDA0002451214500000021
wherein:
Figure FDA0002451214500000022
and
Figure FDA0002451214500000023
representing the repulsion and attraction terms between atoms i and j, bijIs a multi-posture parameter, rijIs the atomic distance, εijAnd σijRespectively a potential well depth parameter and a zero-crossing distance parameter;
the harmonic bond type is specified as:
Figure FDA0002451214500000024
k is the spring stiffness, r is the distance between atoms at two ends of the spring, and the interface stiffness can be adjusted by changing the spring stiffness to simulate the interface bonding property between different materials.
3. The method for detecting the interfacial debonding property of a two-dimensional layered structure based on molecular dynamics as claimed in claim 1, wherein in the step (3) detection process setting, the film viscosity is set, the tough interface coating is simulated, and the graphene film viscosity is set by using fix viscous commands for simulating the tough interface.
4. The method for detecting the interfacial debonding property of a two-dimensional layered structure based on molecular dynamics as claimed in claim 1, wherein the step (5) of calculating the interfacial debonding speed of the two-dimensional nano-layered structure is to calculate the average interfacial debonding speed by the following formula
Figure FDA0002451214500000025
Figure FDA0002451214500000026
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