CN110993039B - Method for controlling molybdenum disulfide post-buckling morphology by utilizing kirigami based on molecular dynamics - Google Patents
Method for controlling molybdenum disulfide post-buckling morphology by utilizing kirigami based on molecular dynamics Download PDFInfo
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Abstract
The invention discloses a method for controlling the post-buckling morphology of molybdenum disulfide by utilizing kirigami based on molecular dynamics, which is mainly characterized by comprising the following steps: the feasibility of controlling the post-buckling morphology of molybdenum disulfide by utilizing kirigami is proved by means of molecular dynamics theory and simulation calculation software. The method is different from the traditional method based on changing the appearance size of the component, creatively utilizes different kirigami types to control the nanoscale post-buckling morphology, has simple principle and accurate measurement, provides basis for detecting the actual application of nanoscale buckling deformation, and has wide application prospect and guiding value.
Description
Technical Field
The invention belongs to the technical field of surfaces/interfaces of nano materials, and relates to a method for controlling nanoscale post-buckling morphology based on molecular dynamics simulation.
Background
The two-dimensional layered structure has been widely studied and applied due to its superior mechanical properties, such as image sensors, bionic artificial compound eyes, and flexible electronic devices. However, in the application of these laminated structures, buckling phenomenon is inevitably generated, and bending which is not controlled is easy to generate irreversible deformation and even fracture, which is a mechanical phenomenon affecting the safety of the whole device. Therefore, controlling post buckling morphology is critical in numerous layered structure applications.
The post-buckling, i.e. the phenomenon that buckling continues to occur after the structure reaches a critical strain, is a key factor for characterizing the safety properties of materials. The traditional method for controlling the deformation morphology of the material mainly comprises the steps of changing the appearance size of the material and carrying out surface treatment on the material. The deformation appearance of the material can be effectively controlled by changing the appearance size of the material, but the method greatly changes the original appearance of the material, so that the structural appearance can be unreasonable, and the production cost is increased. The surface treatment of the material can achieve the purpose of controlling the buckling morphology without changing the appearance, but the difficulty of the surface treatment technology is great and the inherent property of the material is changed.
Because of the complexity and precise operational requirements at the nanoscale, there is no effective method to control the post-buckling morphology of nanodevices, which is one of the main reasons limiting the design and wide application of nanolayered structures. Therefore, there is a need to find a method suitable for precisely controlling nanoscale features.
Disclosure of Invention
In order to overcome the defect that the traditional method for controlling the post-buckling morphology is high in cost and makes up for the blank of nanoscale morphology control, the invention provides the method for controlling the molybdenum disulfide post-buckling morphology by utilizing kirigami based on molecular dynamics, the method not only can accurately control the morphology, but also can reduce the material usage amount, is simple to operate, and the preparation technology of detection equipment is developed and matured.
In order to achieve the above object, the technical scheme of the present invention is as follows: and (3) researching and utilizing kirigam to control the post-buckling morphology of the molybdenum disulfide by adopting a molecular dynamics theory and simulation calculation method, namely constructing a single-layer molybdenum disulfide and performing kirigam operation on the single-layer molybdenum disulfide, performing molecular dynamics simulation on the molybdenum disulfide plate, and utilizing a fix form command to realize the requirement on material compression.
Krigami was originally a paper-cut technology in japan, and use in scientific research refers to a hollowed-out operation, which is a method for changing the structure of a material. This method is traditionally applied to bulk materials and more recently also to micro materials. The invention applies the kirigam technology to the molybdenum disulfide plates, and the topography similar to paper cutting is artificially manufactured on the upper surface.
The method comprises the following specific steps:
(1) A single molybdenum disulfide model part is constructed based on molecular dynamics simulation software Materials Studio, then a super cell is carried out to obtain single-layer molybdenum disulfide with a certain area, and then a kirigam shape is designed on a molybdenum disulfide plate to derive a pdb file containing atomic coordinate information.
(2) Based on molecular visualization software VMD (Visual Molecular Dynamics), the pdb file is imported into a VMD, the spatial position of molybdenum disulfide is adjusted, and finally a full type data file which can be directly identified by molecular dynamics simulation software Lammps (Large-scale atmospheric/Molecular Massively Parallel Simulator) is exported.
(3) And simulating the method for detecting the post-buckling morphology of the hollowed molybdenum disulfide based on molecular dynamics simulation software Lammps. After reading the data file obtained in the step (2) by using molecular dynamics simulation software Lammps, setting units, boundary conditions, quality and time integration step length. Molybdenum disulfide interatomic interactions are described in the Stirlinger-Weber potential. Firstly, keeping a constant temperature 1K relaxation of 200ps under an NPT ensemble by a model; then, compressive load with constant strain rate is applied to two ends of the model along the x direction under the NVT system, so that model compression simulation is realized; and finally outputting the stress condition and the atomic coordinates of the model, and respectively storing the stress condition and the atomic coordinates in a log file and a dump file.
(4) And carrying out data processing on simulation results based on the visual software VMD and the drawing software Origin: loading the dump file in the step (3) into a VMD, performing imaging display on the simulation process of the hollow molybdenum disulfide compression buckling, and observing the track of the structure buckling caused by gradual rising of the model under the action of the compression load. And (3) extracting strain and related stress information of the log file in the step (3), and introducing the strain and related stress information into Origin for drawing.
(5) Based on the obtained data, the stress condition and the gradual compression morphology of the molybdenum disulfide are obtained.
The Stirling-Weber potential function is suitable for describing interaction among molybdenum disulfide atoms, and the specific form of the Stirling-Weber potential type is as follows:
b is related to nonlinear mechanical behavior and is a parameter in the two-body term. d is the equilibrium bond length obtained experimentally. r is (r) max ,r max 12 And r max 13 Is the cut-off distance determined by the structure of the material. K (K) r And K θ Is a two value-force field (valance-force field) parameter.
d 1 And d 2 Is the bond length, θ, of two joined bonds of an angled arm in a three-body angle-bend interaction 0 Determined by both bonds, which are the result of a three-body angle-bend interaction. The parameter ρ is the parameter in the two-body term ρ 1 And ρ 2 Is a parameter in the trisomy term. A and K are two energy parameters based on the price field model.
The selection of the Stillinger-Weber (SW) potential to describe bond interactions in molybdenum disulfide, fitting parameters of the SW potential function to characterize the phonon dispersion accuracy of molybdenum disulfide has been demonstrated. Phonon dispersion is closely related to many mechanical properties such as Young's modulus. The mechanical properties of the molybdenum disulfide plate can be well described.
The invention adopts a general technology of compression commands in molecular dynamics simulation, and uses fix form commands to set compression strain rate for simulating buckling process.
Due to the application of the technical scheme, compared with the prior art, the invention has the following advantages:
1. the method is characterized in that the post-buckling morphology of the molybdenum disulfide is controlled by using different types of kirigami (single-layer molybdenum disulfide with different shapes is hollowed out). The existing method for controlling morphology is not fully suitable for controlling nanoscale devices, and the existing method for controlling morphology is used for changing the size of a material or changing the surface property of the material. The method can accurately control the shape change of the nanometer scale, and meanwhile, the dynamic relation of stress and strain in the buckling process is obtained.
2. By utilizing molecular dynamics simulation and utilizing hollowed-out single-layer molybdenum disulfide with different shapes, simulation of post-buckling morphology change is successfully completed, feasibility of controlling the buckling morphology of the molybdenum disulfide through kirigami is proved, the buckling morphology of the molybdenum disulfide can be controlled through kirigami, and theoretical basis and guidance are provided for practical application of the method.
3. The scheme is simple to operate, easy to implement, high in detection precision, mature in molybdenum disulfide preparation technology and easy to obtain materials.
Drawings
FIG. 1 is a diagram of various single layer molybdenum disulfide models with different kirigami types (hollowed out to different shapes);
FIG. 2 is a visual image of the buckling morphology of hollowed molybdenum disulfide under uniaxial compression deformation along the x direction;
FIG. 3 is a visual image of post buckling morphology of hollowed molybdenum disulfide under compression deformation along xy biaxial;
FIG. 4 is a graph showing the stress-strain relationship of various hollowed-out molybdenum disulfide applied along the x-direction;
FIG. 5 is a graph showing the critical strain effect of different loading rates along the x-direction on a hollowed-out molybdenum disulfide plate.
Detailed Description
The invention will now be described in further detail with reference to the drawings and to specific examples.
Example 1: the method for controlling the post-buckling morphology of the molybdenum disulfide by utilizing the kirigami based on molecular dynamics comprises the steps of constructing a single-layer molybdenum disulfide model, completing the kirigami operation on the model, carrying out molecular dynamics simulation on the buckling process, and realizing the precise control on the post-buckling morphology of the molybdenum disulfide by utilizing the kirigami, wherein the implementation of the method can be carried out according to the following steps as shown in figures 1 to 5:
and step 1, constructing a single-layer molybdenum disulfide model part based on molecular dynamics simulation software Materials Studio, and performing kirigami operation (hollowed-out operation) on the single-layer molybdenum disulfide model part. First construct
Then, a kirigam operation is carried out on the single-layer molybdenum disulfide model, the kirigam (hollowed pattern) is positioned at the center of the molybdenum disulfide, and the designed kirigam (hollowed pattern) has a size of +.>
Width is->
As shown in fig. 1. From left to right and from top to bottom in fig. 1, each single-layer molybdenum disulfide model is: complete molybdenum disulfide without hollowed-out (Perfect), molybdenum disulfide with Cross shape hollowed-out (Cross), molybdenum disulfide with short T shape hollowed-out (Cross-to-T), molybdenum disulfide with T shape hollowed-out (T-shape), molybdenum disulfide with short X shape hollowed-out (X-shape), molybdenum disulfide with Multiple Arcs hollowed-out (Multiple arc). A pdb file containing atomic coordinate information is derived.
And 2, importing the atomic coordinate file into the VMD based on an image processing visualization software molecular visualization software VMD, adjusting the spatial position of molybdenum disulfide to enable the center of the model to be located at a coordinate (0,0,6.137) (the operation only adjusts the x and y coordinates of atoms to enable the atoms to be located at the center of a coordinate system, the result is not influenced, and the z coordinate is a default value generated during MS modeling), and finally exporting a full type data file which can be directly identified by molecular dynamics simulation software Lammps.
And 3, simulating the kirigam post-buckling morphology of the molybdenum disulfide based on molecular dynamics simulation software Lammps. After reading the data file obtained in the step (2) by using molecular dynamics simulation software Lammps, setting the unit as metal. The x, y direction is a periodic boundary condition, and the z direction is an aperiodic boundary condition. The atomic mass of sulfur was 32.066 and the atomic mass of molybdenum was 95.94. The time integration step is 0.001ps. The Stirlinger-Weber potential describes the interaction between molybdenum disulfide atoms. Firstly, the model keeps constant temperature 1K relaxation for 200ps under the NPT ensemble, and then compressive load with constant strain rate is applied to two ends of the model along the x direction under the NVT ensemble, so that model compression simulation is realized.
The Stirlinger-Weber potential function is useful for describing interactions between molybdenum disulfide atoms, and the Stirlinger-Weber potential type is specifically of the type:
b is related to nonlinear mechanical behavior and is a parameter in the two-body term. d is the equilibrium bond length obtained experimentally. r is (r) max ,r max 12 And r max 13 Is the cut-off distance determined by the structure of the material. K (K) r And K θ Is a two value-force field (valance-force field) parameter.
d 1 And d 2 Is the bond length, θ, of two joined bonds of an angled arm in a three-body angle-bend interaction 0 Determined by the two bonds, which are all three-body angle-bend interactive junctionsAnd (5) fruits. The parameter ρ is the parameter in the two-body term ρ 1 And ρ 2 Is a parameter in the trisomy term. A and K are two energy parameters based on the price field model.
The selection of the Stillinger-Weber (SW) potential to describe bond interactions in molybdenum disulfide, fitting parameters of the SW potential function to characterize the phonon dispersion accuracy of molybdenum disulfide has been demonstrated. Phonon dispersion is closely related to many mechanical properties such as Young's modulus. The mechanical properties of the molybdenum disulfide plate can be well described.
General technique for compression command in molecular dynamics simulation, set compression strain rate 0.00005ps using fix form command -1 For simulating the buckling process. And finally outputting the stress condition and the atomic coordinates of the model, and respectively storing the stress condition and the atomic coordinates in a log file and a dump file.
And step 4, performing data processing on simulation results based on the visual software VMD and the drawing software Origin. Loading the dump file in the step (3) into a VMD, performing imaging display on the simulation process of the compression buckling of the hollowed molybdenum disulfide, observing the track of the structure buckling caused by gradual rising of the model under the action of the uniaxial compression load in the x direction, and obtaining a result shown in figure 2. In the case of biaxial compression, strain rate load was also applied using fix form command in y-direction, and the results obtained are shown in fig. 3. The morphology control of kirigami will also change with the loading mode. And (3) extracting strain and related stress information of the log file in the step (3), and leading the strain and related stress information into an Origin for drawing, so that a stress-strain relation diagram shown in fig. 4 can be obtained. When the compression strain rate is changed under uniaxial compression, the critical strain of the material is also changed, and the change result is shown in fig. 5.
Repeating the above steps, changing the shape of the kirigami in step 1, and finding that different kirigami changes the post-buckling morphology of molybdenum disulfide. The invention is illustrated as being useful for precisely controlling nanoscale deformation morphologies.
The invention discloses a method for controlling the post-buckling morphology of molybdenum disulfide by utilizing kirigam based on molecular dynamics. The method is different from the traditional method based on changing the appearance size of the component, creatively utilizes different kirigami types to control the nanoscale post-buckling morphology, has simple principle and accurate measurement, provides basis for detecting the actual application of nanoscale buckling deformation, and has wide application prospect and guiding value.
Claims (3)
1. The method for controlling the post-buckling morphology of molybdenum disulfide by utilizing kirigami based on molecular dynamics is characterized by comprising the following steps of:
(1) Constructing a single molybdenum disulfide model part based on molecular dynamics simulation software Materials Studio, then performing super cells to obtain single-layer molybdenum disulfide with a certain area, and then designing a kirigami shape on a molybdenum disulfide plate to derive a pdb file containing atomic coordinate information;
(2) Based on a molecular visualization software VMD, importing the pdb file into the VMD, adjusting the spatial position of molybdenum disulfide, and finally exporting a full type data file which can be directly identified by molecular dynamics simulation software Lammps;
(3) Simulation is carried out on the hollow molybdenum disulfide post-buckling morphology based on molecular dynamics simulation software Lammps: after reading the data file obtained in the step (2) by using molecular dynamics simulation software Lammps, setting units, boundary conditions, quality and time integration step length; molybdenum disulfide interatomic interactions are described in the Stirlinger-Weber potential; firstly, keeping constant temperature 1K relaxation for 200ps under an NPT (non-point-to-point) ensemble, then applying compression load with constant strain rate along the x direction at two ends of the model under the NVT ensemble to realize model compression simulation, and finally outputting stress condition and atomic coordinates of the model and respectively storing the stress condition and the atomic coordinates in a log file and a dump file;
(4) Performing data processing on simulation results based on the visual software VMD and the drawing software Origin; loading the dump file in the step (3) into a VMD, performing imaging display on the simulation process of the compression buckling of the hollowed molybdenum disulfide, and observing the track of the structure buckling caused by gradual rising of the model under the action of the compression load; extracting strain and related stress information of the log file in the step (3), and leading the strain and the related stress information into Origin for drawing;
(5) Based on the stress-strain relation obtained by mapping in the Origin and the kirigami morphology change obtained in the VMD, the stress condition and the gradual compression morphology of the molybdenum disulfide are obtained.
2. The method for controlling post-buckling morphology of molybdenum disulfide by utilizing kirigam according to claim 1, wherein the Stillinger-Weber potential function in the step (3) is suitable for describing interaction between molybdenum disulfide atoms, and the Stillinger-Weber potential type is specifically formed as follows:
b is related to nonlinear mechanical behavior, is a parameter in two body terms, d is an experimentally obtained equilibrium bond length, r max ,r max12 And r max13 Is the cut-off distance, K, determined by the structure of the material r And K θ Is two value-force field (valance-force field) parameters;
d 1 and d 2 Is the bond length, θ, of two joined bonds of an angled arm in a three-body angle-bend interaction 0 Determined by both bonds, which are the result of a three-body angle-bend interaction; the parameter ρ is the parameter in the two-body term ρ 1 And ρ 2 Is a parameter in the trisomy term, and a and K are two energy parameters based on the price force field model.
3. The method for controlling the post-buckling morphology of molybdenum disulfide by utilizing kirigami based on molecular dynamics according to claim 1, wherein the step (3) adopts a general technique of compression commands in molecular dynamics simulation, and a fix deformation command is used for setting compression strain rate for simulating buckling process.
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