Quasiharmonic free energy and derivatives for many-body interactions: The embedded atom method

2004 ◽  
Vol 69 (2) ◽  
Author(s):  
E. P. Isoardi ◽  
N. L. Allan ◽  
G. D. Barrera
Keyword(s):  
Free Energy ◽  
Embedded Atom Method ◽  
Many Body ◽  
Embedded Atom ◽  
Many Body Interactions

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.

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.

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.

The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

Open Physics ◽  
2006 ◽  
Vol 4 (4) ◽  
Author(s):  
Yasemin Çiftci ◽  
Kemal Çolakoğlu ◽  
Sefa Kazanç ◽  
SonerÖzgen
Keyword(s):  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Md Simulation ◽  
Theoretical Calculations ◽  
Embedded Atom Method ◽  
Many Body ◽  
Effect Of Pressure ◽  
Embedded Atom ◽  
Function Expression

AbstractThis paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.

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.

Some Thermodynamic Properties of NiAl Calculated by Molecular Dynamics Simulations

1988 ◽  
Vol 133 ◽  
Author(s):  
P. C. Clapp ◽  
M. J. Rubins ◽  
S. Charpenay ◽  
J. A. Rifkin ◽  
Z. Z. Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Boundary Energy ◽  
Alloy System ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Surface Energies ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Anti Phase Boundary

ABSTRACTCalculations of the surface free energy and anti-phase boundary energy as a function of low index orientations and temperature have been determined for equiatomic perfectly ordered bcc NiAl via molecular dynamics computer simulations. The simulations utilized an Embedded Atom Method calculation of the interatomic potentials and volume forces in the Ni-As alloy system. Values of about 0.95, 1.6, 1.9 and 2.0 J/m2 were found for surface energies of the {100}, {110}, {112} and {111} orientations:, respectively. APB energies of about 0.24 and 0.38 J/m2 were determined for {110} and {112} boundaries, respectively. In addition, we have examined the phase stability and relative energies of the ordered bcc, fcc and bct phases at low temperature, and find a bct phase with c/a = 1.32 slightly lower in energy than the bcc, presaging the martensitic transformation that occurs at finite temperatures in more nickel rich alloys.

Finite-Temperature Properties From a Single Zero-Temperature Energy Minimization

1992 ◽  
Vol 278 ◽  
Author(s):  
J. M. Rickman ◽  
R. Najafabadi ◽  
D. J. Srolovitz
Keyword(s):  
Free Energy ◽  
Free Surface ◽  
Energy Minimization ◽  
Formation Energy ◽  
Excess Free Energy ◽  
Lattice Parameter ◽  
Embedded Atom Method ◽  
Zero Temperature ◽  
Embedded Atom ◽  
Eam Potential

AbstractA method for calculating the thermodynamic properties of both perfect crystals and defects from a single zero-temperature energy minimization is described. The validity of the method is demonstrated by determining the free energy and the lattice parameter of a perfect Au crystal, as modelled by an embedded-atom method (EAM) potential. In addition, we determine the temperature dependence of the vacancy formation energy and the excess free energy of a (100) free surface.

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.

scholarly journals Free Energy Calculations of Cu-Sn Interfaces

1995 ◽  
Vol 398 ◽  
Author(s):  
R. Ravelo ◽  
M. Baskes
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Embedded Atom Method ◽  
Free Energies ◽  
Embedded Atom ◽  
Adiabatic Switching ◽  
Atomic Interactions ◽  
Bond Bending ◽  
Modified Embedded Atom Method

ABSTRACTExcess free energies of solid Cu - Solid Sn and Solid Cu - liquid Sn have been calculated employing an adiabatic switching formalism in a Molecular Dynamics (MD) framework. The atomic interactions are described by modified embedded atom method (MEAM) potentials which includes the angular dependence of the electron density to describe bond bending forces necessary to model covalent materials.

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