CN107908881A - A kind of analog detection method of nano silicon nitride silica microsphere compressive property - Google Patents
A kind of analog detection method of nano silicon nitride silica microsphere compressive property Download PDFInfo
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- CN107908881A CN107908881A CN201711149246.5A CN201711149246A CN107908881A CN 107908881 A CN107908881 A CN 107908881A CN 201711149246 A CN201711149246 A CN 201711149246A CN 107908881 A CN107908881 A CN 107908881A
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- silicon nitride
- silica microsphere
- nano silicon
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- compressive property
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
Abstract
The invention discloses a kind of analog detection method for nano silicon nitride silica microsphere compressive property, belong to testing of materials field, mainly comprise the following steps：Silicon nitride single cell model is established, nano silicon nitride silica microsphere super cell's model is built after relaxation optimization, atomic coordinates is calculated using position, exports coordinate file；Coordinate file needed for dynamics is converted to, the simulating boundary condition defined in input file, pressure head scale and operation step number etc., then file will be performed and potential function is combined operation compressive mechanical property simulation test process；Changed using visual software at interval of observation structure after certain step number, including outer shape and interior keys crack conditions, draw curve, determined between the elasto-plastic range (elasto-plastic region) of nano silicon nitride silica microsphere compressive mechanical property and the stress value of differently strained point.
Description
Technical field
Present invention relates particularly to a kind of analog detection method of nano silicon nitride silica microsphere compressive property, belong to testing of materials
Technical field.
Background technology
Silicon nitride is a kind of advanced structure and function integration ceramic material, is not only a kind of superhard material in itself, tool
There are lubricity, wear-resistant, anti-oxidant, low-density, and electricity, thermal property are excellent, such as, aoxidizing and going back Primordial Qi
The temperature used in atmosphere can reach 1400 degree and 1850 degree respectively, it can also resist thermal shock, be heated to 1000 in atmosphere
More than DEG C, quick refrigeration will not fragmentation.However, similar in appearance to other ceramics, plasticity and toughness are relatively low, and each scholar is using many
Method improved, analogy is desired to have high intensity at the same time using fiber, crystal whisker toughened, zirconium oxide phase transformation and from toughening etc.
Also have both excellent toughness, and then open up its application field.In recent years, nano ceramics is inhaled with performances such as its unique power, electricity, optics
Draw each scholar widely to be studied, existing researches show that when size reduction is to micro-nano rank, ceramic toughness can be big
Amplitude improves, and the magnesium aluminate ceramics pole compression verification of several microns of diameter shows in room temperature to can show preferably in the range of 400 degree
Plasticity, yield stress reduce；The intensity and toughness of nano-structural ceramic and nano whisker will be significantly larger than block materials, wherein one
A factor is that quantity reduces the defects of can result in mechanical failure in unit length compared with block materials, what when loading occurred
Large deflection angle can make it have storage well and absorb the ability of energy, have very high toughness；Under electron beam irradiation
Beta-silicon nitride nanowire occurs reversible buckling phenomenon, sag be it is square proportional to electron beam current density, not only
With high pliability and elasticity, and bending strength is much higher than block silicon nitride, so the research of nano-si 3 n 4 ceramics
There is important directive significance to the application under the severe rugged environments such as industry and aerospace field.Nitrogenize the crushing resistance of silica microsphere
Energy simulation test has not been reported.
The content of the invention
Therefore, a kind of nano silicon nitride silica microsphere compressive property is provided for the above problem of the prior art, the present invention
Analog detection method.
Specifically, the method specifically includes：
Step 1 establishes silicon nitride single cell model using simulation softward, after optimization, establishes nitridation silica microsphere super cell's mould
Type, optimization method are using Ah initiomethod, according to density functional theory and Pauli's exclusion principle, make system capacity minimum
Change；
Step 2 exports the coordinate of silicon nitride microballoon cluster models, is converted into the required coordinate of molecular dynamics simulation software
Form；
Step 3 changes coordinate file using conversion command, obtains seat of the nitridation silica microsphere in molecular dynamics
Mark file；
Step 4 writes input file, defines the size, relaxation step number, operation step of simulating boundary condition, pressure head and microballoon
Number；
Step 5 carries out the simulation of compressive property using molecular dynamics principle, establishes file, and the inside is put into needed for operation
Four files；
Step 6 input operation order, carries out resistance to compression machinery simulation on Mechanical；
Step 7 carries out destination file to do figure, obtains the peak of stress-strain diagram and stress.
Further, simulation softward is Materials Studio in the method.
Further, molecular dynamics simulation software is Lammps in the method.
Further, conversion command is MS2LMP in the method.
Further, coordinate file refers to the file containing car suffix names in the method.
Further, input file refers to input files in the method.
Further, four files are LMP, data.Si in the method3N4, input and potential.
Further, operation order is lmp in the method<input.
Further, destination file is log.lammps files in the method.
The beneficial effects of the present invention are：The present invention provides a kind of simulation test of nano silicon nitride silica microsphere compressive property
Method, using the method for simulation, simulation test is carried out to the compressive property of nitridation silica microsphere experimentally relatively difficult to achieve, can be with
Theoretical foundation is provided, reliable design control basis is provided for application of the nitridation silica microsphere on basic device, reduces real
Test cost, also horn of plenty and the application of advanced silicon nitride functional material can be developed new approaches are provided.
Embodiment
The embodiment of the present invention is illustrated below：
Embodiment 1：
（1）Silicon nitride single cell model is established using Materials Studio simulation softwards, space group P63/m, hexagonal crystal system,
Containing two elementary cells, totally 14 atoms, initial cell parameter is a=7.607 angstrom, c=2.911 angstrom, α=β=90 °, γ=
120 °, the model of structure be Si-N layers with ABAB order stackings, silicon atom occupies 6h positions, and nitrogen occupies two kinds of 2c and 6h
Position, optimizes it, then expands super cell, establishes sphere model 5-10 nanometers a diameter of；
（2）By the silicon nitride ball body Model of foundation using position calculate atomic coordinates, then export coordinate file, can generate containing
The file of car suffix names, using MS2LMP power and energies into the coordinate file needed for dynamics in dynamics software lammps,
It is named as data.Si3N4；
（3）Input files to be write, are defined as free boundary condition, atomic mode atomic, pressure head is pressed into for square plate,
Long and high respectively 20nm and 3nm, first to 10000 step of microballoon body relaxation, carries out energy minimization, then carries out resistance to compression mould
Intend, operation step number is 100000 steps；
（4）Lmp, data.Si3N4, input and Si3N4.tersoff four files are waited to be put into a file, then at end
Lmp is inputted in the dialog box of end<In.input orders, operation program, utilizes view software at interval of 5000 steps in the process of running
Check microsphere deformation, investigate fracture, the atomic migration situation of key；
（5）In generation file log after resistance to compression process simulation, figure is done using time step and stress, obtains displacement-stress curve
Figure, maximum stress and the elastic plastic response section of microsphere compression test are understood by curve.
Embodiment 2：
（1）Silicon nitride single cell model is established using Materials Studio simulation softwards, space group P63/m, hexagonal crystal system,
Containing two elementary cells, totally 14 atoms, initial cell parameter is a=7.607, c=2.911, α=β=90 °, γ=120 °,
Silicon atom occupies 6h positions, and nitrogen occupies two kinds of positions of 2c and 6h, it is optimized, then expands super cell, and establishing major and minor axis is
10 nanometers and 5 nanometers of ellipsoid model；
（2）The silicon nitride ellipsoid model of foundation is calculated into atomic coordinates using position, coordinate file is then exported, can generate and contain
There is the file of car suffix names, it is literary into the coordinate needed for dynamics using MS2LMP power and energies in dynamics software lammps
Part, is named as data.Si3N4；
（3）Input files to be write, are defined as free boundary condition, atomic mode atomic, pressure head is pressed into for square plate,
Long and high respectively 20nm and 3nm, first to 10000 step of microballoon body relaxation, carries out energy minimization, then carries out resistance to compression mould
Intend, operation step number is 100000 steps；
（4）Lmp, data.Si3N4, input and Si3N4.tersoff four files are waited to be put into a file, then at end
Lmp is inputted in the dialog box of end<In.input orders, operation program, utilizes view software at interval of 2000 steps in the process of running
Check ellipsoid deformation, investigate fracture, the atomic migration situation of key；
（5）In generation file log after resistance to compression process simulation, figure is done using time step and stress, obtains displacement-stress curve
Figure, maximum stress and the elastic plastic response section of ellipsoid compression test are understood by curve.
Above is the preferred embodiment of the present invention, it is noted that for those skilled in the art,
Various improvements and modifications may be made without departing from the principle of the present invention, these improvements and modifications also should be regarded as this
The protection domain of invention.
Claims (9)
1. a kind of analog detection method of nano silicon nitride silica microsphere compressive property, it is characterised in that the method specifically includes：
Step 1 establishes silicon nitride single cell model using simulation softward, obtains nitridation silica microsphere super cell's model；
Step 2 exports the coordinate of silicon nitride microballoon cluster models, is converted into the required coordinate of molecular dynamics simulation software
Form；
Step 3 changes coordinate file using conversion command, obtains seat of the nitridation silica microsphere in molecular dynamics
Mark file；
Step 4 writes input file, defines the size, relaxation step number, operation step of simulating boundary condition, pressure head and microballoon
Number；
Step 5 carries out the simulation of compressive property using molecular dynamics principle, establishes file, and the inside is put into needed for operation
Four files；
Step 6 input operation order, carries out resistance to compression machinery simulation on Mechanical；
Step 7 carries out destination file to do figure, obtains the peak of stress-strain diagram and stress.
2. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Simulation softward is Materials Studio in method.
3. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Molecular dynamics simulation software is Lammps in method.
4. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Conversion command is MS2LMP in method.
5. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Coordinate file refers to the file containing car suffix names in method.
6. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Input file refers to input files in method.
7. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Four files are LMP, data.Si in method3N4, input and potential.
8. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Operation order is lmp in method<input.
9. the analog detection method of nano silicon nitride silica microsphere compressive property as claimed in claim 1, it is characterised in that described
Destination file is log.lammps files in method.
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| CN102831256A (en) * | 2011-06-16 | 2012-12-19 | 中国石油化工股份有限公司 | Method for calculating chemical substance solubility parameter by using computer simulation |
| CN103107238A (en) * | 2012-12-06 | 2013-05-15 | 杭州赛昂电力有限公司 | Monocrystalline silicon solar cell and manufacturing method thereof |
| CN104112042A (en) * | 2014-08-26 | 2014-10-22 | 同济大学 | Measuring method for diamond coating film-substrate interface bonding strength based on molecular dynamics |
-
2017
- 2017-11-18 CN CN201711149246.5A patent/CN107908881A/en active Pending
Patent Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20100129956A1 (en) * | 2008-11-21 | 2010-05-27 | National Chiao Tung University | Method for forming a GexSi1-x buffer layer of solar-energy battery on a silicon wafer |
| CN102831256A (en) * | 2011-06-16 | 2012-12-19 | 中国石油化工股份有限公司 | Method for calculating chemical substance solubility parameter by using computer simulation |
| CN102437191A (en) * | 2011-12-06 | 2012-05-02 | 苏州硅能半导体科技股份有限公司 | Low grid-drain capacitance grooved metal oxide silicon (MOS) device and manufacturing method thereof |
| CN103107238A (en) * | 2012-12-06 | 2013-05-15 | 杭州赛昂电力有限公司 | Monocrystalline silicon solar cell and manufacturing method thereof |
| CN104112042A (en) * | 2014-08-26 | 2014-10-22 | 同济大学 | Measuring method for diamond coating film-substrate interface bonding strength based on molecular dynamics |
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| 卢雪峰: ""纳米氮化硅的光学性能及其线、薄膜力学行为的模拟研究"", 《中国博士学位论文全文数据库 工程科技Ⅰ辑》 * |
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Application publication date: 20180413 |