CN113012765B - Nano-scale diamond friction and wear process simulation method based on molecular dynamics - Google Patents
Nano-scale diamond friction and wear process simulation method based on molecular dynamics Download PDFInfo
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- CN113012765B CN113012765B CN202110253578.8A CN202110253578A CN113012765B CN 113012765 B CN113012765 B CN 113012765B CN 202110253578 A CN202110253578 A CN 202110253578A CN 113012765 B CN113012765 B CN 113012765B
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Abstract
The invention discloses a method for simulating a friction and wear process of a nano-scale diamond based on molecular dynamics, which belongs to the field of the research of molecular dynamics methods of tribology. And calculating and outputting a coordinate file simulated by the diamond model through lammps, importing the coordinate file into visualization software for visualization analysis, and obtaining information inside the structure through section analysis. The invention can simulate the microstructure change and stress result of the nano-scale diamond in the friction and wear process by adopting molecular dynamics, and visually observe the process of structural damage.
Description
Technical Field
The invention belongs to the field of nano friction and wear, and particularly relates to a method for simulating a nano-scale diamond friction and wear process based on molecular dynamics.
Background
Although the nano friction and wear problem of diamond is comprehensively researched at home and abroad at present, the influence of temperature on the nano-scale single crystal diamond wear process is not specifically analyzed in the existing research, the diamond wear process is not clearly and intuitively known by combining temperature change under a microstructure, and more intuitive thermodynamic and mechanical information cannot be obtained. In addition, in the existing research on the nano-scale diamond, most of the temperature researches are temperature rise caused by friction and abrasion, and the influence of environmental temperature control on the abrasion rate of the nano-scale diamond is lacked.
The classical Achard abrasion law effectively solves the problem of macroscopic abrasion of large-size structures, but is questioned whether the method is suitable for abrasion analysis of nano materials. Even if only contact or frictional stresses on the nanometer scale are calculated, the ability of certain continuous medium models has proven to be limited. The Achard law does not have universal applicability in studying nano-scale wear. In addition, the Achard law does not consider the effect of temperature changes when analyzing the amount of wear.
Disclosure of Invention
The invention aims to provide a temperature effect research method of nano-scale diamond friction and wear based on molecular dynamics.
The technical scheme for realizing the purpose of the invention is as follows: a nano-scale diamond friction and wear process simulation method based on molecular dynamics comprises the following steps:
step 1, reading data of a nano-scale diamond model, and dividing the diamond model into 2 areas of abrasive particles and a base part;
step 3, determining a potential function capable of describing the interatomic interaction force in the nano-scale diamond system;
step 5, performing energy minimization calculation on the diamond model, and determining an energy optimal structure of the model;
step 7, applying a normal load on the top of the abrasive particle hemisphere, and applying a constant speed in the horizontal direction to enable the abrasive particles to rub on the surface of the substrate, so as to obtain an output file containing atomic coordinate information;
step 9, importing the output file containing the atom coordinate information into visualization software Ovito for visualization of the friction and wear process;
and step 10, acquiring the number of atoms falling from the diamond abrasive particles at different times at different temperatures according to the atomic coordinate information of the model, and calculating the abrasion loss.
Preferably, the lattice is established and filled with carbon atomic forms in defined regions using lattice commandsDiamond formation, wherein the crystal lattice is arranged as: lattice constant
Preferably, the potential function is a tersofff potential function, which includes a potential function having a potential function describing a long-range interaction force and a potential function describing a carbon-carbon bond interaction force.
Preferably, the potential function energy formula is:
V ij ＝f C (r ij )[f R (r ij )+b ij f A (r ij )]
in the above formula, V ij Expressed as the potential energy between two particles, b ij Expressed as the strength of the bond between two particles, r ij Denotes the distance between two particles, f C For representing a truncation function, f R For interatomic repulsion, f A Indicating interatomic attraction.
Preferably, the set parameters of system relaxation and molecular dynamics simulation include isothermal and isobaric ensemble temperature control conditions, neighborhood list setting, boundary conditions, and temperature control conditions.
Preferably, the specific method for applying the constraint to the diamond boundary to make the diamond atoms of the boundary layer become a non-deformable rigid body as the splint comprises the following steps: the use of the fixrigid command makes the diamond boundary a rigid splint that can only move up and down without flipping.
Compared with the prior art, the invention has the following remarkable advantages:
(1) the method can better analyze the abrasion loss in the friction and abrasion process of the nano-diamond;
(2) the invention can analyze the influence of temperature change on the abrasion process of the nano-scale diamond.
Drawings
In order to more clearly illustrate the embodiments of the present invention or the technical solutions in the prior art, the drawings used in the description of the embodiments or the prior art will be briefly described below, it is obvious that the drawings in the following description are only some embodiments described in the present invention, and for those skilled in the art, other drawings can be obtained according to the drawings without creative efforts.
FIG. 1 is a flow chart provided by a preferred embodiment of the present invention.
Fig. 2 is a diagram of a nano-scale diamond frictional wear model provided by a preferred embodiment of the present invention.
Fig. 3 is a graph showing the change of the frictional wear process provided by the preferred embodiment of the present invention.
FIG. 4 is a graph of atomic energy changes on the surface of a substrate during frictional wear according to a preferred embodiment of the present invention.
FIG. 5 shows the results of a simulation performed at different initial temperatures according to the preferred embodiment of the present invention compared to the results of an Achard model.
The technical scheme of the invention is further explained by the specific implementation mode in combination with the attached drawings.
Detailed Description
As shown in fig. 1, a method for simulating a nano-scale diamond friction wear process based on molecular dynamics includes:
step 1: the data of the nano-scale diamond model was read, and as shown in fig. 2, the diamond model was divided into 2 regions of abrasive grains and a substrate portion.
Step 2: and filling carbon atoms in the defined region by using a lattice command to form diamond.
And step 3: determining a potential function capable of describing the interatomic interaction force in a nano-scale diamond system;
the energy formula of the Tersofff potential function description system is as follows:
V ij ＝f C (r ij )[f R (r ij )+b ij f A (r ij )]
in the above formula, V ij Expressed as the potential energy between two particles, b ij Expressed as the strength of the bond between two particles, r ij Denotes the distance between two particles, f C For representing a truncation function, f R Is an interatomic repulsion action, f A Indicating interatomic attraction.
And 4, step 4: setting parameters of system relaxation and molecular dynamics simulation, including isothermal and isobaric ensemble temperature control conditions, neighborhood list setting, boundary conditions, temperature control conditions and the like, wherein the boundary conditions are periodic boundary conditions, and different temperatures of 300-700K are used for Nose-Hoover constant temperature in the temperature control conditions; the invention selects a regular ensemble for balance constraint.
Step 5, performing energy minimization calculation on the diamond model, and determining an energy optimal structure of the model;
the top of the diamond abrasive particle and the bottom atom of the substrate are rigid layers, so that the model cannot be vertically deviated in the simulation process. The specific method is to set the force that the boundary layer atoms receive in each direction to 0 using the fix setup command.
And 7: fix add force and velocity commands were used to apply a constant normal load on top of the diamond grit and a constant horizontal velocity in the horizontal direction. The abrasive particles are rubbed at a constant speed in the horizontal direction on the surface of the substrate, as shown in fig. 3, which is a graph of the partial wear process at one temperature. Obtaining an output file containing atomic coordinate information;
and 9, importing the output file containing the atom coordinate information into OVITO visualization processing, wherein the energy change of the atoms on the surface of the substrate in the friction and wear process is shown in FIG. 4.
And step 10, obtaining the number of atoms falling from the diamond abrasive grains at different times at different temperatures according to the atomic coordinate information of the model, and calculating the abrasion loss, as shown in fig. 5.
Claims (4)
1. A nanoscale diamond friction and wear process simulation method based on molecular dynamics is characterized by comprising the following steps:
step 1, reading data of a nano-scale diamond model, and dividing the diamond model into 2 areas of abrasive particles and a base part;
step 2, filling carbon atoms in the defined region by utilizing a lattice command to form diamond, wherein the lattice is set as follows: lattice constant
Step 3, determining a potential function capable of describing interatomic interaction force in a nano-scale diamond system, wherein the potential function energy formula is as follows:
V ij ＝f C (r ij )[f R (r ij )+b ij f A (r ij )]
in the above formula, V ij Expressed as the potential energy between two particles, b ij Expressed as the strength of the bond between two particles, r ij Denotes the distance between two particles, f C For representing a truncation function, f R Is an interatomic repulsion action, f A Represents interatomic attraction;
step 4, setting parameters and simulation environment for system relaxation and molecular dynamics simulation;
step 5, performing energy minimization calculation on the diamond model, and determining an energy optimal structure of the model;
step 6, constraint is applied to the diamond boundary, so that boundary layer atoms become a non-deformable rigid body and serve as a clamping plate;
step 7, applying a normal load on the top of the abrasive particle hemisphere, and applying a constant speed in the horizontal direction to enable the abrasive particles to rub on the surface of the substrate, so as to obtain an output file containing atomic coordinate information;
step 8, changing initial temperature parameters of the model, and repeating the steps 5-7 to obtain output files containing atomic coordinate information at different temperatures;
step 9, importing the output file containing the atom coordinate information into visualization software Ovito for visualization of the friction and wear process;
and step 10, acquiring the number of atoms falling from the diamond abrasive particles at different times at different temperatures according to the atomic coordinate information of the model, and calculating the abrasion loss.
2. The method for simulating a friction and wear process of nano-scale diamond according to claim 1, wherein the potential function is a Tersofff potential function, and the Tersofff potential function comprises a potential function describing a long-range interaction force and a potential function describing a carbon-carbon bond interaction force.
3. The method for simulating a friction and wear process of nano-scale diamond according to claim 1, wherein the set parameters of system relaxation and molecular dynamics simulation include isothermal and isobaric ensemble temperature control conditions, neighborhood list settings, boundary conditions, and temperature control conditions.
4. The method for simulating a friction and wear process of nano-scale diamond according to claim 1, wherein the specific method for applying constraints to the diamond boundaries to make the diamond atoms in the boundary layer become a non-deformable rigid body as a splint is as follows: the fix rigid command is used to make the diamond boundary a rigid splint that can only move up and down without flipping.
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| CN113823358B (en) * | 2021-09-17 | 2023-04-28 | 电子科技大学 | Method for predicting rebound and damage characteristics of diamond material |
| CN114239374A (en) * | 2021-12-31 | 2022-03-25 | 华侨大学 | Single crystal material potential function correction method based on lattice constant |
| CN114323950A (en) * | 2021-12-31 | 2022-04-12 | 华侨大学 | Molecular dynamics model verification method based on mechanical test result |
| CN115008324B (en) * | 2022-05-24 | 2023-08-01 | 河北工业大学 | Screening method and processing method of superhard material suitable for steering precise grinding |
Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| KR20120072473A (en) * | 2010-12-24 | 2012-07-04 | 건국대학교 산학협력단 | Molecular dynamics computer simulation system and method for calculation of rotational viscosity of a mixture comprising different kinds of liquid crystals |
| CN110334462A (en) * | 2019-07-12 | 2019-10-15 | 长春理工大学 | A kind of solid-liquid two-phase abrasive Flow Precision Machining molecular dynamics construction method |
| CN111724862A (en) * | 2020-06-22 | 2020-09-29 | 宁波大学 | LST-GDC nanocluster sintering simulation method based on molecular dynamics |
-
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Patent Citations (3)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| KR20120072473A (en) * | 2010-12-24 | 2012-07-04 | 건국대학교 산학협력단 | Molecular dynamics computer simulation system and method for calculation of rotational viscosity of a mixture comprising different kinds of liquid crystals |
| CN110334462A (en) * | 2019-07-12 | 2019-10-15 | 长春理工大学 | A kind of solid-liquid two-phase abrasive Flow Precision Machining molecular dynamics construction method |
| CN111724862A (en) * | 2020-06-22 | 2020-09-29 | 宁波大学 | LST-GDC nanocluster sintering simulation method based on molecular dynamics |
Non-Patent Citations (1)
| Title |
|---|
| 纳米尺度下对黏滑现象的分子动力学模拟;陈丽换等;《东南大学学报(自然科学版)》;20100120(第01期);全文 * |
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