A Semi-Empirical Potential for Graphite

1988 ◽  
Vol 141 ◽  
Author(s):  
D. J. Oh ◽  
R. A. Johnson
Keyword(s):  
Short Range ◽  
Embedded Atom Method ◽  
Many Body ◽  
Empirical Potential ◽  
Embedded Atom ◽  
Electron Density Function ◽  
Body Potential ◽  
Semi Empirical ◽  
Many Body Interactions ◽  
Method Model

AbstractAn Embedded Atom Method Model for graphite has been derived based on a short-range Morse two-body potential and an electron density function with both radial and angular terms. This part of the model involves interaction only within a hexagonal plane, and the interaction between planes is approximated by a Buckingham potential. The model is stable with respect to fcc, bcc, and diamond structures. The effective two-body potential is very small, indicating that defect properties are dominated by the noncentral many-body interactions.

Simple embedded atom method model for fcc and hcp metals

1988 ◽  
Vol 3 (3) ◽  
pp. 471-478 ◽  
Author(s):  
D. J. Oh ◽  
R. A. Johnson
Keyword(s):  
Embedded Atom Method ◽  
Anisotropy Ratio ◽  
Bcc Metals ◽  
Embedded Atom ◽  
Electron Density Function ◽  
Atomistic Models ◽  
Cutoff Distance ◽  
Body Potential ◽  
Decreasing Functions ◽  
Method Model

A procedure based on the embedded atom method (EAM) is presented for developing atomistic models for use in computer simulation calculations, with an emphasis on simple but general schemes for matching experimental data with fitting parameters. Both the electron density function and the two-body potential are taken as exponentially decreasing functions and the model is derived for any choice of cutoff distance. The model has been applied successfully to seven fcc and three hcp metals, but the extension to bcc metals was unsuccessful because of difficulty in matching the shear anisotropy ratio.

ATOMISTIC SCALE SIMULATION OF TEXTURED SURFACES ON DRY SLIDING FRICTION

2013 ◽  
Vol 37 (3) ◽  
pp. 927-936 ◽  
Author(s):  
Ming-Yuan Chen ◽  
Zheng-Han Hong ◽  
Te-Hua Fang ◽  
Shao-Hui Kang ◽  
Li-Min Kuo
Keyword(s):  
Sliding Friction ◽  
Surface Texturing ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Textured Surface ◽  
Textured Surfaces ◽  
Many Body ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Body Potential

Fe sliding on a Fe substrate with surface texturing is investigated using molecular dynamics simulation. The modified embedded-atom method many-body potential is used to describe the interaction of Fe atoms. The tribological properties of surface texturing during nanosliding are discussed. Results indicate that a textured surface has lower friction than that of a flat surface. In addition, a surface with parallel grooves has lower friction than that of a dimpled surface. Hence, surface texturing greatly affects friction.

Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

2009 ◽  
Vol 131 (4) ◽  
Author(s):  
Seong-Gon Kim ◽  
M. F. Horstemeyer ◽  
M. I. Baskes ◽  
Masoud Rais-Rohani ◽  
Sungho Kim ◽  
...  
Keyword(s):  
Material Properties ◽  
Density Functional ◽  
Embedded Atom Method ◽  
Functional Theory ◽  
Empirical Potential ◽  
Embedded Atom ◽  
Target Values ◽  
Potential Methods ◽  
Semi Empirical ◽  
Cohesive Energies

General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.

Self Diffusion and Activation Energy of Liquid Palladium

1997 ◽  
Vol 08 (06) ◽  
pp. 1217-1221 ◽  
Author(s):  
J. I. Akhter ◽  
K. Yaldram
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Embedded Atom Method ◽  
Many Body ◽  
Fcc Metals ◽  
Self Diffusion ◽  
Embedded Atom ◽  
The Many ◽  
Body Potential ◽  
Self Diffusion Coefficient

Molecular dynamics studies of the temperature dependence of self diffusion coefficient of palladium has been carried out using the many body potential generated by the Embedded Atom Method of Daw and Baskes. These values as well as the results for activation energy are compared with similar results for other fcc metals.

Structural properties of Al and TiAl3 metallic glasses — An embedded atom method study

2016 ◽  
Vol 30 (16) ◽  
pp. 1650170 ◽  
Author(s):  
M. Tahiri ◽  
S. Trady ◽  
A. Hasnaoui ◽  
M. Mazroui ◽  
K. Saadouni ◽  
...  
Keyword(s):  
Structural Properties ◽  
Metallic Glasses ◽  
Atomic Scale ◽  
Embedded Atom Method ◽  
Many Body ◽  
Common Neighbor ◽  
Coordination Numbers ◽  
Embedded Atom ◽  
Simulation Based ◽  
Semi Empirical

In this paper, we investigated the structural properties of metallic glasses (MGs). We emphasized our study on monatomic Al and binary TiAl3 systems. The calculations are performed by using the molecular dynamics (MD) simulation based on semi-empirical many-body potentials derived from the embedded atom method. The structure is analyzed using the radial distribution function (RDF), the common neighbor analysis (CNA) and the coordination numbers (CNs). Our results demonstrated that it is possible to form MGs in both systems upon fast cooling from the liquid state. This is confirmed by the fact that the system energy and/or volume during the cooling stage decrease continuously with a slight change and by atomic scale analysis using the RDF, CNA and CN analyzing techniques. Furthermore, this specific study shows that under the same conditions, the icosahedral structures appeared in TiAl3 are more abundant than in pure Al. Implications of these findings are discussed.

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

Dislocation Generation and Crack Propagation in Metals Examined in Molecular Dynamics Simulations

1992 ◽  
Vol 278 ◽  
Author(s):  
J. A. Rifkin ◽  
C. S. Becquart ◽  
D. Kim ◽  
P. C. Clapp
Keyword(s):  
Crack Propagation ◽  
Atomistic Simulations ◽  
Many Body ◽  
Dislocation Generation ◽  
Embedded Atom ◽  
Stress Levels ◽  
Different Temperatures ◽  
The Many ◽  
Dynamics Simulations ◽  
Many Body Interactions

AbstractWe have carried out a series of atomistic simulations on arrays of about 10,000 atoms containing an atomically sharp crack and subjected to increasing stress levels. The ordered stoichiometric alloys B2 NiAl, B2 RuAl and A15 Nb3AI have been studied at different temperatures and stress levels, as well as the elements Al, Ni, Nb and Ru. The many body interactions used in the simulations were derived semi-empirically, using techniques related to the Embedded Atom Method. Trends in dislocation generation rates and crack propagation modes will be discussed and compared to experimental indications where possible, and some of the simulations will be demonstrated in the form of computer movies.

Molecular Dynamics Simulation of Sputtering with Mmany-Body Interactions

1988 ◽  
Vol 100 ◽  
Author(s):  
Davy Y. Lo ◽  
Tom A. Tombrello ◽  
Mark H. Shapiro ◽  
Don E. Harrison
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Single Crystal ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Small Single Crystal

ABSTRACTMany-body forces obtained by the Embedded-Atom Method (EAM) [41 are incorporated into the description of low energy collisions and surface ejection processes in molecular dynamics simulations of sputtering from metal targets. Bombardments of small, single crystal Cu targets (400–500 atoms) in three different orientations ({100}, {110}, {111}) by 5 keV Ar+ ions have been simulated. The results are compared to simulations using purely pair-wise additive interactions. Significant differences in the spectra of ejected atoms are found.

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