Choosing Appropriate Interatomic Potentials for Nanometric Molecular Dynamics (MD) Simulations

2016 ◽  
Vol 686 ◽  
pp. 194-199
Author(s):  
Akinjide O. Oluwajobi ◽  
Xun Chen
Keyword(s):  
Molecular Dynamics ◽  
Diamond Tool ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Pair Potentials ◽  
Empirical Potentials ◽  
Nanometric Machining ◽  
Cutting Processes

There is a need to choose appropriate interatomic empirical potentials for the molecular dynamics (MD) simulation of nanomachining, so as to represent chip formation and other cutting processes reliably. Popularly applied potentials namely; Lennard-Jones (LJ), Morse, Embedded Atom Method (EAM) and Tersoff were employed in the molecular dynamics simulation of nanometric machining of copper workpiece with diamond tool. The EAM potentials were used for the modelling of the copper-copper atom interactions. The pairs of EAM-Morse and EAM-LJ were used for the workpiece-tool (copper-diamond) atomic interface. The Tersoff potential was used for the carbon-carbon interactions in the diamond tool. Multi-pass simulations were carried out and it was observed that the EAM-LJ and the EAM-Morse pair potentials with the tool modelled as deformable with Tersoff potential were best suitable for the simulation. The former exhibit the lowest cutting forces and the latter has the lowest potential energy.

Molecular Dynamics Simulation to Study the Effect of Empirical Potential Functions on Modeling of Diamond-Like Carbon

2013 ◽  
Author(s):  
Longqiu Li ◽  
Ming Xu ◽  
Wenping Song ◽  
Guangyu Zhang ◽  
Andrey Ovcharenko
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Md Simulations ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Empirical Potential ◽  
Mechanical And Tribological Properties ◽  
Empirical Potentials ◽  
Rebo Potential ◽  
Quenching Method

Molecular dynamics (MD) simulations is an effective method to investigate the mechanical and tribological properties of amorphous carbon since the coordinates of all atoms can be calculated as a function of time. Several empirical potentials can be used to model the interatomic interactions of carbon atoms, including the Tersoff potential, the Reactive Bond Order (REBO) potential and its revised versions, and the Reactive Force Field (ReaxFF) potential. The choice of empirical potential is one of the fundamental and important assumptions in the MD approach since it can affect the properties of amorphous carbon during the MD simulations. In this study, liquid quenching method is used to model amorphous carbon for computational efficiency. We will study the influence of the three types of potentials, specifically the Tersoff potential, the 2nd REBO potential and the ReaxFF potential on DLC parameters. These parameters include the sp3 content as a function of density, the arrangement of the amorphous carbon atoms, hybridization and the radial distribution functions G(r).

Molecular dynamics simulations of grain boundary diffusion in Al using embedded atom method potentials

1995 ◽  
Vol 10 (7) ◽  
pp. 1589-1592 ◽  
Author(s):  
Chun-Li Liu ◽  
S.J. Plimpton
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Boundary Diffusion ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Melting Temperatures ◽  
Embedded Atom ◽  
Pair Potentials ◽  
Dynamics Simulations ◽  
First Time

Molecular dynamics (MD) simulations of diffusion in a Σ5(310) [001] Al tilt grain boundary were performed using for the first time three different potentials based on the embedded atom method (EAM). The EAM potentials that produce more accurate melting temperatures also yield activation energies in better agreement with experimental data. Compared to pair potentials, the EAM potentials also give more accurate results.

scholarly journals Interface-governed nanometric machining behaviour of Cu/Ag bilayers using molecular dynamics simulation

RSC Advances ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 1341-1353 ◽  
Author(s):  
Qihong Fang ◽  
Yuanyuan Tian ◽  
Jia Li ◽  
Qiong Wang ◽  
Hong Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Cu Film ◽  
Nanometric Machining ◽  
Pure Cu

The nanometric machining of Cu/Ag bilayers and pure Cu film is performed using molecular dynamics (MD) simulations.

scholarly journals SIZE-DEPENDENT ELASTIC PROPERTIES OF Ni NANOFILMS BY MOLECULAR DYNAMICS SIMULATION

2007 ◽  
Vol 14 (04) ◽  
pp. 661-665 ◽  
Author(s):  
ZHENYU YANG ◽  
YA-PU ZHAO
Keyword(s):  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Young's Modulus ◽  
Surface Effects ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Surface Relaxation ◽  
Size Dependent ◽  
Embedded Atom

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics (MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.

Predicting XAFS scattering path cumulants and XAFS spectra for metals (Cu, Ni, Fe, Ti, Au) using molecular dynamics simulations

2013 ◽  
Vol 20 (4) ◽  
pp. 555-566 ◽  
Author(s):  
M. A. Karolewski ◽  
R. G. Cavell ◽  
R. A. Gordon ◽  
C. J. Glover ◽  
M. Cheah ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Embedded Atom ◽  
Scaling Parameters ◽  
Order Of Magnitude ◽  
Experimental Errors ◽  
Dynamics Simulations ◽  
X Ray Absorption

The ability of molecular dynamics (MD) simulations to support the analysis of X-ray absorption fine-structure (XAFS) data for metals is evaluated. The low-order cumulants (ΔR, σ2,C3) for XAFS scattering paths are calculated for the metals Cu, Ni, Fe, Ti and Au at 300 K using 28 interatomic potentials of the embedded-atom method type. The MD cumulant predictions were evaluated within a cumulant expansion XAFS fitting model, using global (path-independent) scaling factors. Direct simulations of the corresponding XAFS spectra, χ(R), are also performed using MD configurational data in combination with theFEFFab initiocode. The cumulant scaling parameters compensate for differences between the real and effective scattering path distributions, and for any errors that might exist in the MD predictions and in the experimental data. The fitted value of ΔRis susceptible to experimental errors and inadvertent lattice thermal expansion in the simulation crystallites. The unadjusted predictions of σ2vary in accuracy, but do not show a consistent bias for any metal except Au, for which all potentials overestimate σ2. The unadjustedC3predictions produced by different potentials display only order-of-magnitude consistency. The accuracy of direct simulations of χ(R) for a given metal varies among the different potentials. For each of the metals Cu, Ni, Fe and Ti, one or more of the tested potentials was found to provide a reasonable simulation of χ(R). However, none of the potentials tested for Au was sufficiently accurate for this purpose.

Characterization of Interatomic Potentials by a Calculation of Defect Energy

1997 ◽  
Vol 491 ◽  
Author(s):  
Y. Kogure ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Noble Metals ◽  
Dynamics Simulation ◽  
Interatomic Potentials ◽  
Third Order ◽  
Jones Potential ◽  
Embedded Atom ◽  
Third Order Elastic Constants ◽  
Dynamics Simulations

ABSTRACTPotential functions used in molecular dynamics simulations for metals are characterized through a calculation of the third-order elastic constants, the Gruneisen parameters, and the molecular dynamics simulation of point defects. The Lennard-Jones potential and the embedded atom method potentials for noble metals (Cu, Ag, Au) are characterized by using a common program code.

Molecular Dynamics Simulation of Nanometric Machining Under Realistic Cutting Conditions

2008 ◽  
Author(s):  
R. Promyoo ◽  
H. El-Mounayri ◽  
X. Yang
Keyword(s):  
Molecular Dynamics ◽  
Cutting Force ◽  
Chip Formation ◽  
Thrust Force ◽  
Cutting Speed ◽  
Md Simulations ◽  
Rake Angle ◽  
Dynamics Simulation ◽  
Depth Of Cut ◽  
Nanometric Machining

Molecular Dynamics (MD) simulations of nanometric machining of single-crystal copper were conducted at a conventional cutting speed (5m/s) and different depths of cut (0.724 – 2.172 nm). The simulations were carried out to predict cutting forces and investigate the mechanism of chip formation at the nano level. The effect of tool rake angles and depths of cut on the mechanism of chip formation were also investigated. Tools with different rake angles, namely 0°, 5°, 10°, 15°, 30°, and 45°, were used. It was found that the cutting force, thrust force, and the ratio of the thrust force to cutting force decrease with increasing rake angle. However, the ratio of the thrust force to the cutting force is found to be independent of the depth of cut.

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