CN112966367A - Method for simulating abrasion of single crystal copper two-body abrasive - Google Patents
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Abstract
The invention discloses a method for simulating abrasion of a single crystal copper two-body abrasive, belonging to the field of simulation and simulation calculation. The invention comprises the following steps: (1) modeling the abrasion of the single crystal copper two-body abrasive by adopting Lammps software; (2) dividing the single crystal copper matrix model into a fixed layer, a constant temperature layer and a Newton layer according to different purposes; (3) establishing a space coordinate system, adopting a periodic boundary condition in the sliding direction, and adopting a fixed boundary condition in the Y direction; (4) setting load and speed, minimizing energy of a single crystal copper two-body abrasive wear model by adopting a conjugate gradient method, and performing dynamic simulation by adopting an NVT (noise, vibration and harshness) ensemble when the simulation is relaxed until the temperature of a matrix is constant at a preset temperature; (5) and adopting Ovito and Atomeye software to display the simulation process and obtain the surface appearance of the single crystal copper in the abrasion process. The invention is helpful for analyzing and summarizing the law and mechanism of material deformation.
Description
Technical Field
The invention belongs to the field of simulation and simulation calculation, and particularly relates to a method for simulating abrasion of a single crystal copper two-body abrasive.
Background
With the rapid development and demand of the semiconductor industry and the increasing demand of the electronic industry for the integration of components, the production and manufacturing of semiconductors are all provided with serious challenges. The higher the integration level is, the higher the processing quality of the part is required to be, the part processing scale spans the macroscopic range to reach the microscopic scale, and the aspects of processing mechanism, material deformation and the like are greatly different from the macroscopic scale, so that a new processing method is needed. And the understanding of the processing mechanism and the evolution law in the material forming process is helpful for guiding the production process to obtain parts with higher quality. The reduction of the size of the part depends on the increase of the integration level of the chip, the number of the connecting wires in the part is increased, the arrangement and the precision requirements of the structure are increased, and the precision requirement reaches global planarization. The copper material is used as the connecting material, and has the following two advantages: the size of the integrated circuit is effectively reduced, and the capacity of the chip for processing logic operation is improved. Because of low resistivity, high electromigration resistivity and longer element life, the copper is superior to aluminum in RC (resistance capacitance) and time characteristics of devices, and a very large scale integrated circuit is introduced along with copper interconnection, and the copper is widely applied as an ideal interconnection line material.
Chemical Mechanical Polishing (CMP) is a typical mechanochemical material abrasion process, and the material removal mechanism involves knowledge of many disciplines such as tribology, chemistry, hydrodynamics, materials science, and solid state physics, and the polishing mechanism is very complex. The key factors influencing the chemical mechanical polishing effect include abrasive particles, polishing solution, processing technological parameters and the like, and the research difficulty is increased due to the mutual influence of various factors. Although the CMP technology is widely used in the field of semiconductor manufacturing, because of many variables affecting the CMP process, interaction of various variables, and the extremely complicated contact manner between the workpiece, the polishing solution, the abrasive, and the polishing pad, the essence of many phenomena in the chemical mechanical polishing of single-crystal copper surface is not fully understood at present, the basic mechanism of the polishing process is not fully understood, and the processing means is still in an empirical stage. Accurate control of the CMP process depends on the study of the material removal mechanism during processing, where only a few atoms or atomic layers are removed in a short time, making it difficult to control and observe the entire process.
With the rapid development of science and technology, the trend of simulating and analyzing engineering problems through computer software is one of the important means for solving practical problems and predicting results. Molecular dynamics simulation is one of effective means for researching problems under the nanoscale, relates to various types including atoms, metals, macromolecules, biological materials and the like, obtains physical information of each atom according to a Newton's law of dynamics, tracks the atoms in real time, can analyze specific processes in detail and provides theoretical basis for explaining microscopic phenomena. Molecular dynamics simulation is an effective method for analyzing the problems of material deformation, dislocation expansion, phase change and material performance evolution at the microscopic scale, and is commonly used for researching the technological processes of nano indentation, nano cutting, nano forming and the like.
Disclosure of Invention
The invention aims to overcome the defect that the change of the microscopic morphology in the process is difficult to observe in the wear process of the single crystal copper, and provides a simulation method for the wear of a two-body grinding material of the single crystal copper by theoretically guiding the actual processing process through researching the phenomenon and the mechanism of the chemical mechanical polishing of the single crystal copper.
In order to achieve the purpose, the invention adopts the following technical scheme to realize the purpose:
a method for simulating abrasion of a single crystal copper two-body abrasive comprises the following steps:
(1) modeling the wear of the monocrystalline copper two-body abrasive by adopting Lammps software to obtain a monocrystalline copper two-body abrasive wear model;
(2) dividing the single crystal copper matrix model into a fixed layer, a constant temperature layer and a Newton layer according to different purposes;
(3) establishing a space coordinate system, wherein the single crystal copper matrix model adopts periodic boundary conditions in the sliding direction and fixed boundary conditions in the Y direction;
wherein the sliding direction of the single crystal copper matrix model is the X direction and the Z direction;
during the abrasion of the single crystal copper two-body abrasive, the interaction among molecules comprises the interaction among copper atoms and carbon atoms;
describing the interaction between copper atoms by using an Embedded atom method potential function, and describing the interaction between the copper atoms and carbon atoms by using a Morse potential;
(4) setting load and speed, minimizing energy of a single crystal copper two-body abrasive wear model by adopting a conjugate gradient method, and performing dynamic simulation by adopting an NVT (noise, vibration and harshness) ensemble when the simulation is relaxed until the temperature of a matrix is constant at a preset temperature;
(5) the Open Visualization Tool and The atomic Configuration Viewer software are adopted to display The simulation process, and The surface appearance of The single crystal copper in The abrasion process is obtained.
Further, in the step 1), the single crystal copper two-body abrasive wear model consists of a single crystal copper body model formed by (100) crystal faces and a rigid spherical abrasive.
Further, in the step 1), the initial velocity of the single crystal copper atoms is determined according to Maxwell function distribution.
Further, in the step 1), the size of the abrasion model of the single crystal copper two-body abrasive is 28.92nm multiplied by 10.85nm multiplied by 14.80nm, and the number of atoms is 400140.
Further, in the step 2), the movement of the Newton layer atoms follows Newton's second law and is used for researching a wear mechanism and a rule;
the temperature of the whole model is controlled to be constant at 300K by the constant temperature layer by adopting a Nos-Hoover hot bath method, and the constant temperature layer is used for heat transfer of atoms between matrixes;
the fixed layer is used for preventing the model from shifting in the simulation process and reducing the boundary effect, and does not participate in the actual calculation process.
Further, in step 3), the Morse potential function parameter is: coefficient of binding energy D00.087eV, potential energy curve gradient coefficient alpha 51.41nm, and interatomic distanceDistance gamma0＝0.205nm。
Further, in the step 3), when the water film is laid on the surface of the single crystal copper, the interaction between molecules also comprises the interaction between a single crystal copper matrix model and water molecules, wherein the water molecules are described by using a transferable intermolecular potential energy TIP4P model, and the single crystal copper matrix model and the water molecules are described by using a LenNard-Jones potential function.
Further, in step 4), the preset temperature is 300K.
Compared with the prior art, the invention has the following beneficial effects:
the method for simulating the abrasion of the single crystal copper two-body abrasive explains the chemical mechanical polishing process from a microscopic angle by adopting a molecular dynamics simulation method, researches the influence of different loads and speeds on the polishing mechanism and the material removal surface, is beneficial to analyzing and summarizing the law and mechanism of material deformation, explores the phenomenon and the law of different process parameters on the abrasion process of the single crystal copper abrasive, and provides theoretical guidance for realizing the chemical mechanical polishing of a zero-stress, zero-defect and atomic-level smooth surface.
Drawings
FIG. 1 is a simplified process diagram of a chemical mechanical polishing model;
FIG. 2 is a molecular dynamics model of single crystal copper two-body abrasive wear;
FIG. 3 is a surface topography diagram of a single crystal copper matrix model under the conditions of load of 40nN, sliding length of 16nm and sliding speed of 200 m/s.
Detailed Description
In order to make the technical solutions of the present invention better understood, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
It should be noted that the terms "first," "second," and the like in the description and claims of the present invention and in the drawings described above are used for distinguishing between similar elements and not necessarily for describing a particular sequential or chronological order. It is to be understood that the data so used is interchangeable under appropriate circumstances such that the embodiments of the invention described herein are capable of operation in sequences other than those illustrated or described herein. Furthermore, the terms "comprises," "comprising," and "having," and any variations thereof, are intended to cover a non-exclusive inclusion, such that a process, method, system, article, or apparatus that comprises a list of steps or elements is not necessarily limited to those steps or elements expressly listed, but may include other steps or elements not expressly listed or inherent to such process, method, article, or apparatus.
The invention is described in further detail below with reference to the accompanying drawings:
referring to fig. 1, fig. 1 is a simplified process diagram of a chemical mechanical polishing model in which the polishing pad and workpiece are in contact with the abrasive during the actual polishing process in two main forms. One is that the abrasive is embedded in the polishing disk and moves along with the movement of the polishing disk, and the abrasive acts on the workpiece, and the material removal mode is equivalent to the mode of two-body abrasion; alternatively, the abrasive material is moved between the polishing pad and the workpiece in response to relative movement of the two, and material is removed in a manner equivalent to three-body wear. The present invention establishes a polishing model of two-body contact based on the interaction of abrasive and workpiece during chemical mechanical polishing as shown in figure 2.
Examples
According to the figure 2, a molecular dynamics model of the wear of the monocrystalline copper two-body abrasive is established by using Lammps software, the size of the molecular dynamics model is 28.92nm multiplied by 10.85nm multiplied by 14.80nm, and the number of atoms is 400140.
The single crystal copper matrix model is divided into a fixed layer, a constant temperature layer and a Newton layer from bottom to top in sequence, a space coordinate system is established, periodic boundary conditions are adopted in the X direction and the Z direction, and fixed boundary conditions are adopted in the Y direction. The interaction between copper atoms is described by using EAM potential, the interaction between the copper atoms and carbon atoms is described by using Morse potential, and the binding energy coefficient D00.087eV, gradient coefficient of potential energy curve alpha51.41nm, atomic distance γ0＝0.205nm。
Setting the load to be 40-100 nN, setting the sliding speed of the abrasive to be 50-200 m/s, minimizing the energy of a molecular dynamics model by adopting a conjugate gradient method, performing thermodynamic simulation by adopting an NVT (noise, vibration and harshness) ensemble, and performing kinetic simulation by adopting NVE (noise, vibration and harshness) when the temperature of a matrix is constant at 300K by relaxing 100 ps.
The simulation process is displayed by adopting two software of Ovito and Atomeye, the surface appearance of the single crystal copper matrix model is shown in figure 3 when the sliding speed is 200m/s, when the sliding speed of the abrasive is 200m/s, the quantity and the volume of single crystal copper atoms accumulated at the front end of the abrasive are larger, only a small quantity of single crystal copper atoms are dispersed at two sides of a scratch, and the removed single crystal copper atoms are arranged more closely, because the removed single crystal copper atoms are carried away from the original position along with the movement of the abrasive, the larger the sliding speed of the abrasive is, the removed single crystal copper atoms are carried away along with the sliding of the abrasive instead of being dispersed towards two sides, and are accumulated at the front end of the abrasive, so that the quantity of copper atoms accumulated at the two sides of the single crystal copper matrix model scratch is increased, and only a small quantity of single crystal copper atoms are dispersed at two sides at the initial position.
From the change of the surface appearance of the single crystal copper matrix model, the accumulation atomic number of the front end of the abrasive is increased along with the increase of the sliding speed of the abrasive, so that the friction coefficient and the friction force in the sliding process of the abrasive are correspondingly increased, and the material removal atomic number is increased; the removed copper atoms are mainly concentrated at the front end of the abrasive, and the number of dispersed atoms at two positions of the scratch is small. At the same time, the number and variety of defects inside the matrix are reduced due to the increase in the sliding speed.
The above-mentioned contents are only for illustrating the technical idea of the present invention, and the protection scope of the present invention is not limited thereby, and any modification made on the basis of the technical idea of the present invention falls within the protection scope of the claims of the present invention.
Claims (8)
1. A method for simulating abrasion of a single crystal copper two-body abrasive is characterized by comprising the following steps:
(1) modeling the wear of the monocrystalline copper two-body abrasive by adopting Lammps software to obtain a monocrystalline copper two-body abrasive wear model;
(2) dividing the single crystal copper matrix model into a fixed layer, a constant temperature layer and a Newton layer according to different purposes;
(3) establishing a space coordinate system, wherein the single crystal copper matrix model adopts periodic boundary conditions in the sliding direction and fixed boundary conditions in the Y direction;
wherein the sliding direction of the single crystal copper matrix model is the X direction and the Z direction;
during the abrasion of the single crystal copper two-body abrasive, the interaction among molecules comprises the interaction among copper atoms and carbon atoms;
describing the interaction between copper atoms by using an Embedded atom method potential function, and describing the interaction between the copper atoms and carbon atoms by using a Morse potential;
(4) setting load and speed, minimizing energy of a single crystal copper two-body abrasive wear model by adopting a conjugate gradient method, and performing dynamic simulation by adopting an NVT (noise, vibration and harshness) ensemble when the simulation is relaxed until the temperature of a matrix is constant at a preset temperature;
(5) the Open Visualization Tool and The atomic Configuration Viewer software are adopted to display The simulation process, and The surface appearance of The single crystal copper in The abrasion process is obtained.
2. The method for simulating the abrasion of the single crystal copper two-body abrasive according to claim 1, wherein in the step 1), the single crystal copper two-body abrasive abrasion model consists of a single crystal copper body model formed by (100) crystal faces and a rigid spherical abrasive.
3. The method for simulating the abrasion of the monocrystalline copper two-body abrasive according to claim 1, wherein in the step 1), the initial speed of the monocrystalline copper atoms is determined according to Maxwell function distribution.
4. The method for simulating the abrasion of the monocrystalline copper two-body abrasive according to claim 1, wherein in the step 1), the model size of the abrasion of the monocrystalline copper two-body abrasive is 28.92nm x 10.85nm x 14.80nm, and the number of atoms is 400140.
5. The method for simulating the abrasion of the single crystal copper two-body abrasive according to the claim 1, wherein in the step 2), the movement of the Newton layer atoms follows the Newton second law for researching the abrasion mechanism and law;
the temperature of the whole model is controlled to be constant at 300K by the constant temperature layer by adopting a Nos-Hoover hot bath method, and the constant temperature layer is used for heat transfer of atoms between matrixes;
the fixed layer is used for preventing the model from shifting in the simulation process and reducing the boundary effect, and does not participate in the actual calculation process.
6. The method for simulating the abrasion of the single crystal copper two-body abrasive according to claim 5, wherein in the step 3), the Morse potential function parameter is as follows: coefficient of binding energy D00.087eV, potential energy curve gradient coefficient alpha 51.41nm, and atom distance gamma0＝0.205nm。
7. The method for simulating abrasive wear of a monocrystal copper two-body according to claim 1, wherein in the step 3), when the monocrystal copper surface is coated with a water film, the interaction between molecules further comprises the interaction between a monocrystal copper matrix model and water molecules, wherein the water molecules are described by using a transferable intermolecular potential energy TIP4P model, and the interaction between the monocrystal copper matrix model and the water molecules is described by using a LenNard-Jones potential function.
8. The method for simulating the abrasion of the monocrystalline copper two-body abrasive according to claim 1, wherein in the step 4), the preset temperature is 300K.
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| CN115472248A (en) * | 2022-09-23 | 2022-12-13 | 哈尔滨工业大学 | Molecular dynamics simulation calculation method for CuZrAl amorphous alloy nanoindentation test |
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