Molecular Dynamics Investigation of Two-Dimensional Atomic-Scale Friction

1994 ◽  
Vol 116 (2) ◽  
pp. 225-231 ◽  
Author(s):  
D. E. Kim ◽  
N. P. Suh
Keyword(s):  
Molecular Dynamics ◽  
Frictional Force ◽  
Md Simulation ◽  
Atomic Scale ◽  
Two Dimensional ◽  
Simulation Studies ◽  
Adhesive Interaction ◽  
Lennard Jones ◽  
Type Crystal ◽  
Insight Into

Molecular dynamics (MD) simulation studies of two-dimensional atomic-scale frictional force are presented. The motivation for this work is to gain insight into the effects of interatomic forces on the frictional phenomena. Instantaneous friction coefficients are calculated for an atom scanning across the surface of a two-dimensional Lennard-Jones type crystal in both static and dynamic modes. It is found that net frictional force can arise even in the absence of adhesive interaction between the scanning atom and the substrate. Furthermore, in the case of nondestructive sliding the frictional interaction leads to increase in the substrate temperature which can be calculated.

Surface Tension Evaluation Via Thermodynamic Analysis of Statistical Data From Molecular Dynamics Simulations

Volume 4 ◽  
2004 ◽  
Author(s):  
Aaron P. Wemhoff ◽  
Van P. Carey
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Density Profile ◽  
Md Simulation ◽  
Md Simulations ◽  
Bulk Liquid ◽  
Interfacial Region ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones

Surface tension determination of liquid-vapor interfaces of polyatomic fluids using traditional methods has shown to be difficult due to the requirement of evaluating complex intermolecular potentials. However, analytical techniques have recently been developed that determine surface tension solely by means of the characteristics of the interfacial region between the bulk liquid and vapor regions. A post-simulation application of the excess free energy density integration (EFEDI) method was used for analysis of the resultant density profile of molecular dynamics (MD) simulations of argon using a simple Lennard-Jones potential and diatomic nitrogen using a two-center Lennard-Jones potential. MD simulations were also run for an approximation of nitrogen using the simple Lennard-Jones potential. In each MD simulation, a liquid film was initialized between vapor regions and NVE-type simulations were run to equilibrium. The simulation domain was divided into bins across the interfacial region for fluid density collection, and the resultant interfacial region density profile was used for surface tension evaluation. Application of the EFEDI method to these MD simulation results exhibited good approximations to surface tension as a function of temperature for both a simple and complex potential.

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 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.

Interaction Between Dislocations and Misfit Interface

2000 ◽  
Vol 634 ◽  
Author(s):  
A. Kuronen ◽  
K. Kaski ◽  
L. F. Perondi ◽  
J. Rintala
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Misfit Dislocation ◽  
Driving Force ◽  
Two Dimensional ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
Nucleation Of Dislocations

ABSTRACTMechanisms responsible for the formation of a misfit dislocation in a lattice-mismatched system have been studied using Molecular Dynamics simulations of a two-dimensional Lennard-Jones system. Results show clearly how the strain due to the lattice-mismatched interface acts as a driving force for migration of dislocations in the substrate and the overlayer and nucleation of dislocations in the overlayer edges. Moreover, we observe dislocation reactions in which the gliding planes of dislocations change such that they can migrate to the interface.

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 insight into binding behavior of polyphenol (rutin) with beta lactoglobulin: Spectroscopic, molecular docking and MD simulation studies

2018 ◽  
Vol 269 ◽  
pp. 511-520 ◽  
Author(s):  
Nasser Abdulatif Al-Shabib ◽  
Javed Masood Khan ◽  
Ajamaluddin Malik ◽  
Mohammad A. Alsenaidy ◽  
Md Tabish Rehman ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Md Simulation ◽  
Simulation Studies ◽  
Binding Behavior ◽  
Beta Lactoglobulin ◽  
Insight Into

Molecular Dynamics Study of Pb Overlayer on Cu(100)

1990 ◽  
Vol 202 ◽  
Author(s):  
M. Karimi ◽  
P. Tibbits ◽  
D. Ila ◽  
I. Dalins ◽  
G. Vidali
Keyword(s):  
Molecular Dynamics ◽  
Structure Factor ◽  
Md Simulation ◽  
Dimensional Structure ◽  
Embedded Atom Method ◽  
Two Dimensional ◽  
Ordered Structure ◽  
Embedded Atom

ABSTRACTIsothermal-isobaric Molecular Dynamics (MD) simulation of a submonolayer Pb film in c(2×2) ordered structure adsorbed on a Cu(100) substrate showed retention of order to high T. The Embedded Atom Method (EAM) calculated the energy of atoms of overlayer and substrate. The time-averaged squared modulus of the two dimensional structure factor for the Pb overlayer measured the order of the overlayer. The results are for increasing T only, and require verification by simulated cooling.

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