A review on the molecular dynamics simulation of machining at the atomic scale

2001 ◽  
Vol 215 (12) ◽  
pp. 1639-1672 ◽  
Author(s):  
R Komanduri ◽  
L M Raff
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Burr Formation ◽  
Depth Of Cut ◽  
Second Phase ◽  
Nanometric Cutting ◽  
Subsurface Deformation ◽  
Work Material

Molecular dynamics (MD) simulation, like other simulation techniques, such as the finite difference method (FDM), or the finite element method (FEM) can play a significant role in addressing a number of machining problems at the atomic scale. It may be noted that atomic simulations are providing new data and exciting insights into various manufacturing processes and tribological phenomenon that cannot be obtained readily in any other way—theory, or experiment. In this paper, the principles of MD simulation, relative advantages and current limitations, and its application to a range of machining problems are reviewed. Machining problems addressed include: (a) the mechanics of nanometric cutting of non-ferrous materials, such as copper and aluminium; (b) the mechanics of nanometric cutting of semiconductor materials, such as silicon and germanium; (c) the effect of various process parameters, including rake angle, edge radius and depth of cut on cutting and thrust forces, specific force ratio, energy, and subsurface deformation of the machined surface; the objective is the development of a process that is more efficient and effective in minimizing the surface or subsurface damage; (d) modelling of the exit failures in various work materials which cause burr formation in machining; (e) simulation of work materials with known defect structure, such as voids, grain boundaries, second phase particles; shape, size and density of these defects can be varied using MD simulation as well as statistical mechanical or Monte Carlo approaches; (f) nanometric cutting of nanostructures; (g) investigation of the nanometric cutting of work materials of known crystallographic orientation; (h) relative hardness of the tool material with respect to the work material in cutting; a range of hardness values from the tool being softer than the work material to the tool being several times harder than the work material is considered; and (i) the tool wear in nanometric cutting of iron with a diamond tool. The nature of deformation in the work material ahead of the tool, subsurface deformation, nature of variation of the forces and their ratio, and specific energy with cutting conditions are investigated by this method.

MOLECULAR DYNAMICS SIMULATION OF NANOMETRIC CUTTING PROCESS

2006 ◽  
Vol 05 (04n05) ◽  
pp. 633-638
Author(s):  
Q. X. PEI ◽  
C. LU ◽  
F. Z. FANG ◽  
H. WU
Keyword(s):  
Molecular Dynamics ◽  
Cutting Force ◽  
Chip Formation ◽  
Md Simulation ◽  
Cutting Process ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Tool Geometry ◽  
Nanometric Cutting ◽  
Eam Potential

Nanoscale machining involves changes in only a few atomic layers at the surface. Molecular dynamics (MD) simulation can play a significant role in addressing a number of machining problems at the atomic scale. In this paper, we employed MD simulations to study the nanometric cutting process of single crystal copper. Instead of the widely used Morse potential, we used the Embedded Atom Method (EAM) potential for this study. The simulations were carried out for various tool geometries at different cutting speeds. Attention was paid to the cutting chip formation, the cutting surface morphology and the cutting force. The MD simulation results show that both the tool geometry and the cutting speed have great influence on the chip formation, the smoothness of machined surface and the cutting force.

Molecular Dynamics Simulation of Exit Fracture in the Case of Nanometric Cutting Process

2007 ◽  
Vol 353-358 ◽  
pp. 1833-1836
Author(s):  
Xue Song Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Depth Of Cut ◽  
Generation Process ◽  
Nanometric Cutting ◽  
Different Types ◽  
Microscopic World ◽  
Main Factor

Exit fracture, the main factor influencing the precision of workpiece, has already been extensively studied. In the case of nanometric cutting technology, the depth of cut is in the range of nanometer or sub-nanometer, there may be some different discipline dominating the exit fracture generation process. Molecular dynamics (MD) method, which is different from continuous mechanics, has already played an important role in describing microscopic world. The author carried out MD simulation of the micro-mechanism of exit fracture generation process, the results show that different types of burrs is generated depending upon materials ductility and the dimension of burrs may be increased with the increasing of depth of cut.

Molecular Dynamics Simulation of a Rigid Sphere Indenting a Copper Substrate

2012 ◽  
Author(s):  
Ding Jia ◽  
Longqiu Li ◽  
Andrey Ovcharenko ◽  
Wenping Song ◽  
Guangyu Zhang
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Copper Substrate ◽  
Three Dimensional ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Rigid Sphere ◽  
Displacement Curve ◽  
Loading And Unloading ◽  
Force Displacement

Three-dimensional molecular dynamics (MD) simulation is used to study the atomic-scale indentation process of a spherical diamond tip in contact with a copper substrate. In the indentation simulations, the force-displacement curve is obtained and compared with a modified elastic solution of Hertz. The contact area under different indentation depths is also investigated. The force-displacement curve under different maximum indentation depths is obtained to investigate elastic-plastic deformation during the loading and unloading processes.

Mass Transfer at Atomic Scale in MD Simulation of Friction Stir Welding

2016 ◽  
Vol 683 ◽  
pp. 626-631 ◽  
Author(s):  
Ivan Konovalenko ◽  
Igor S. Konovalenko ◽  
Andrey Dmitriev ◽  
Serguey Psakhie ◽  
Evgeny A. Kolubaev
Keyword(s):  
Molecular Dynamics ◽  
Mass Transfer ◽  
Friction Stir Welding ◽  
Molecular Dynamics Simulation ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Friction Stir ◽  
Embedded Atom ◽  
Atom Potential

Mass transfer has been studied at atomic scale by molecular dynamics simulation of friction stir welding and vibration-assisted friction stir welding using the modified embedded atom potential. It was shown that increasing the velocity movement and decreasing the angle velocity of the tool reduce the penetration depth of atoms into the opposite crystallite in the connected pair of metals. It was shown also that increasing the amplitude of vibrations applied to the friction stir welding tool results in increasing the interpenetration of atoms belonging to the crystallites joined

scholarly journals Atomic-scale characterization of occurring phenomena during hot nanometric cutting of single crystal 3C–SiC

RSC Advances ◽  
2016 ◽  
Vol 6 (75) ◽  
pp. 71409-71424 ◽  
Author(s):  
Saeed Zare Chavoshi ◽  
Xichun Luo
Keyword(s):  
Molecular Dynamics ◽  
Single Crystal ◽  
Md Simulation ◽  
Atomic Scale ◽  
Nanometric Cutting ◽  
Crystal Orientations ◽  
Scale Characterization

Nanometric cutting of single crystal 3C–SiC on the three principal crystal orientations at various cutting temperatures spanning from 300 K to 3000 K was investigated by the use of molecular dynamics (MD) simulation.

Molecular Dynamics Simulation on the Mechanism of Nanometric Machining of Single-Crystal Silicon

2004 ◽  
Vol 471-472 ◽  
pp. 144-148 ◽  
Author(s):  
Hui Wu ◽  
Bin Lin ◽  
S.Y. Yu ◽  
Hong Tao Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Single Crystal Silicon ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Crystal Silicon ◽  
Nanometric Cutting ◽  
Simulation Techniques ◽  
Nanometric Machining

Molecular dynamics (MD) simulation can play a significant role in addressing a number of machining problems at the atomic scale. This simulation, unlike other simulation techniques, can provide new data and insights on nanometric machining; which cannot be obtained readily in any other theory or experiment. In this paper, some fundamental problems of mechanism are investigated in the nanometric cutting with the aid of molecular dynamics simulation, and the single-crystal silicon is chosen as the material. The study showed that the purely elastic deformation took place in a very narrow range in the initial stage of process of nanometric cutting. Shortly after that, dislocation appeared. And then, amorphous silicon came into being under high hydrostatic pressure. Significant change of volume of silicon specimen is observed, and it is considered that the change occur attribute to phase transition from a diamond silicon to a body-centered tetragonal silicon. The study also indicated that the temperature distributing of silicon in nanometric machining exhibited similarity to conventional machining.

STUDY ON NANOMETRIC CUTTING MECHANISM AND BURR FORMATION USING MOLECULAR DYNAMICS SIMULATION

2006 ◽  
Vol 05 (04n05) ◽  
pp. 547-551 ◽  
Author(s):  
H. WU ◽  
F. Z. FANG ◽  
Q. X. PEI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Burr Formation ◽  
Work Piece ◽  
Dynamics Modeling ◽  
Modeling And Analysis ◽  
Nanometric Cutting ◽  
Molecular Dynamics Modeling ◽  
Elastic Rebound

Since no physical approach can be employed to study the mechanism in micro cutting, the molecular dynamics simulation is becoming more and more important. In this study, the results of molecular dynamics modeling and analysis on the nanometric machining on silicon surface are presented. According to the simulation, some phenomena in the nanometric cutting process are found. First, surface elastic rebound happens on the cut surface after cutter moving away. The value of the surface elastic rebound is calculated in the simulation. Second, the atoms near the corner of work piece swirl up following the cutter moving direction at the initial stage of removing atoms from the work piece. Third, the simulation results show that no matter how small material removal is, the burr is always formed at the edge of work piece.

Cyclic Plasticity of CoCrFeMnNi High-Entropy Alloy (HEA): A Molecular Dynamics Simulation

2021 ◽  
Vol 13 (01) ◽  
pp. 2150006
Author(s):  
Xin Du ◽  
Xiaochong Lu ◽  
Siyao Shuang ◽  
Zhangwei Wang ◽  
Qi-lin Xiong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Cyclic Plasticity ◽  
High Entropy Alloy ◽  
High Entropy ◽  
Lattice Disorder ◽  
Partial Dislocations ◽  
Effects Of Temperature

The CoCrFeMnNi high-entropy alloy (HEA) is a potential structural material, whose cyclic plasticity is essential for its safety assessment in service. Here, the effects of twin boundaries (TBs) and temperature on the cyclic plasticity of CoCrFeMnNi HEA were studied by the molecular dynamics (MD) simulation. The simulation results showed that a significant amount of lattice disorders were generated due to the interactions between partial dislocations in CoCrFeMnNi HEA during the cyclic deformation. Lattice disorder impeded the reverse movement of dislocations and then weakened Bauschinger’s effect in the HEA. The cyclic plasticity of CoCrFeMnNi HEA, especially Bauschinger’s effect, depends highly on the temperature and pre-existing TBs. Such dependence lies in the effects of temperature and pre-existing TBs on the extent of lattice disorder. This study helps further understand the cyclic plasticity of CoCrFeMnNi HEA from the atomic scale.

Determination of the Minimum Depth of Cut in Nanometric Machining Using Molecular Dynamics Simulation

2012 ◽  
Vol 565 ◽  
pp. 570-575
Author(s):  
Akinjide Oluwajobi ◽  
Xun Chen
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Chip Thickness ◽  
Dynamics Simulation ◽  
Depth Of Cut ◽  
Limiting Factor ◽  
Nanometric Machining ◽  
Minimum Depth ◽  
Achievable Accuracy

The Minimum Depth of Cut (MDC) is a major limiting factor on achievable accuracy in nanomachining, because the generated surface roughness is primarily attributed to the ploughing process when the uncut chip thickness is less than the MDC. This paper presents an evaluation of a cutting process where a sharp diamond tool with an edge radius of few atoms acts on a crystalline copper workpiece. The molecular dynamics (MD) simulation results show the phenomena of rubbing, ploughing and cutting. The formation of chip occurred from the depth of cut thickness of 1-1.5nm.

scholarly journals Interfacial Contact Behavior between CNTs and AgNW with Molecular Dynamics Simulation

Materials ◽  
2020 ◽  
Vol 13 (6) ◽  
pp. 1290 ◽  
Author(s):  
Jianlei Cui ◽  
Huanhuan Mei ◽  
Jianwei Zhang ◽  
Zhengjie Fan ◽  
Jun Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Silver Nanowire ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Contact Behavior ◽  
Composite Systems ◽  
Full Contact ◽  
Interfacial Contact ◽  
Vdw Interaction

The behavior at an interface between carbon nanotubes (CNTs) and silver nanowire (AgNW) could hardly be observed experimentally on an atomic scale, and the interaction is difficult to accurately calculate due to nanometer size effects. In this work, the contact behavior is studied with the molecular dynamics (MD) simulation, which indicates that the CNTs and AgNW can move towards each other to form aligned structures with their interfaces in full contact. In these different composite systems, nanotubes may either keep their form of an inherent cylindrical structure or completely collapse into the nanoribbons that can tightly scroll on the AgNW periphery while wrapping it in a core-shell structure. Thus, the atomic configuration evolution that is affected by the van der Waals (vdW) interaction is closely analyzed to assist the understanding of interfacial contact behavior.

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