Application of the Embedded Atom Method to Pb and Be

1990 ◽  
Vol 193 ◽  
Author(s):  
M. Karimi ◽  
Z. Yang ◽  
P. Tibbits ◽  
D. Ila ◽  
I. Dalins ◽  
...  
Keyword(s):  
Energy Functional ◽  
Embedded Atom Method ◽  
Single Vacancy ◽  
Embedded Atom ◽  
Equilibrium Lattice Constant ◽  
The Stability ◽  
Two Parameters ◽  
Body Potential ◽  
Embedding Energy ◽  
Embedding Function

ABSTRACTWe have derived the embedding energy functional and two body potential of the Embedded Atom Method (EAM) using decreasing exponentials for both the electron density and the two body potential. The embedding function was obtained from the equation of state given by Rose et al. Because of the form of the embedding function, the equilibrium lattice constant, cohesive energy, and bulk modulus are automatically satisfied. The two parameters Φe and γ of the two body potential were determined by fitting to shear modulus and the single vacancy formation energy. Contributions of up to the third nearest neighbors were included in the evaluation of the charge density ρ and the two body potential Φ. The stability and anisotropy of each structure were estimated and compared with the available experimental data.

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.

Embedded atom calculations of the equilibrium shapes of 5–60 atom palladium nanocrystals

1993 ◽  
Vol 8 (3) ◽  
pp. 455-461 ◽  
Author(s):  
A. Sachdev ◽  
R.I. Masel
Keyword(s):  
Minimum Energy ◽  
Wide Distribution ◽  
Embedded Atom Method ◽  
Palladium Clusters ◽  
Embedded Atom ◽  
Equilibrium Shapes ◽  
The Stability ◽  
Highly Strained ◽  
Palladium Particles ◽  
Particle Shapes

The embedded atom method (EAM) has been used to compare the stability of a series of small palladium clusters with 5–60 atoms and a variety of shapes. It is found that the 13- and 55-atom icosahedra and cubo-octahedra are stable at 0 K. However, other sized icosahedra and cubo-octahedra are unstable at 0 K. Upon annealing, the icosahedra and cubo-octahedra reconstruct into nonpolyhedral structures which are highly strained. The strained structures are much more stable than the icosahedron or cubo-octahedron except when there are 13 or 55 atoms in the cluster. Further, there are many disordered shapes which are within 0.01 eV of the minimum energy structures at all cluster sizes including 13 and 55 atoms. We observe transitions between these low energy structures in Monte Carlo calculations. These results suggest that at equilibrium one should rarely observe polyhedral palladium particles. Instead, most of the particles should be disordered. Further, there should be a wide distribution of particle shapes in agreement with experiment.

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.

Ab-Inito Data for Interatomic Interactions in Zr-Rich ZrCu Alloys and Embedded-Atom-Method Potentials

2007 ◽  
Vol 561-565 ◽  
pp. 1259-1262 ◽  
Author(s):  
M. Asato ◽  
R. Tamura ◽  
N. Fujima ◽  
T. Hoshino
Keyword(s):  
Ab Initio ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Atomic Structures ◽  
Embedded Atom ◽  
Atomic Interactions ◽  
The Stability ◽  
Ab Inito ◽  
Physical Quantities ◽  
Reliable Interaction

The quantitative study for the stability of local atomic structures in bulk metallic glasses (BMGs) with temperature effect on physical quantities of BMGs needs the molecular dynamics simulation with the reliable interaction parameter model such as the Embedded-atom-method potentials (EAMPs) which reproduce the ab-initio data as well as the experimental data. We present the ab-initio data for inter-atomic interactions of Zr-rich ZrCu alloys and a preliminary result for the EAMPs of Zr-rich ZrCu alloys.

Stiffening and End Processing of MAEAM Pair Potential for FCC Metals

2012 ◽  
Vol 424-425 ◽  
pp. 718-722
Author(s):  
Hak Son Jin ◽  
An Du
Keyword(s):  
Phonon Dispersion ◽  
Pair Potential ◽  
Embedded Atom Method ◽  
Model Calculations ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Body Potential ◽  
Multi Body ◽  
Potential Parameters ◽  
Fcc Metal

A stiffening function and a truncated function of the pair-potential of the modified analytical embedded atom method (MAEAM) were suggested for fcc metals. Through fitting the mono-vacancy migration energy, the elastic constants, the cohesive energy and an equilibrium condition of fcc metal crystals correctly, we determined the stiffening parameter and changed the pair-potential parameters and the modification term parameter of the multi-body potential for fcc metals: Ag, Al, Au, Cu, Ir, Ni, Pd, Pt, and Rh. The model calculations fully demonstrate the phonon dispersion curves and the unrelaxed mono-vacancy properties of the nine fcc metals.

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.

Structural Energetics of Thin Coherently Strained Metallic Overlayers

1986 ◽  
Vol 83 ◽  
Author(s):  
Brian W. Dodson ◽  
Paul A. Taylor
Keyword(s):  
Optimization Procedure ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Growth Stability ◽  
Atomistic Calculations ◽  
Bimetallic System ◽  
The Stability ◽  
Bimetallic Structures ◽  
Metal Overlayers ◽  
The Continuum

ABSTRACTUnderstanding of the growth, stability, and structural properties of coherently strained metal overlayers has achieved considerable importance because of the recent discovery of unique interfacial electronic states and catalytic properties of such systems. The structural stability of coherently strained metal films grown on a substrate composed of a different and lattice-mismatched metal is determined via atomistic calculations. An equilibrium energy balance criterion is used, which is evaluated with a Monte Carlo annealing optimization procedure in which the structural energy of the bimetallic system is obtained using the embedded atom method. The stability of coherently strained (100) bimetallic structures chosen from combinations of the fcc metals Ag, Au, Cu, Ni, Pd, and Pt has been studied. The predicted critical thicknesses agree remarkably well with experimental results, but disagree quantitatively with the continuum models.

Study on MAEAM Multi-Body Potentials with Farther Neighbor Atoms for HCP Metals

2012 ◽  
Vol 424-425 ◽  
pp. 581-585
Author(s):  
Hak Son Jin ◽  
An Du
Keyword(s):  
Pair Potential ◽  
Processing Method ◽  
Structure Stability ◽  
Embedded Atom Method ◽  
Equilibrium Conditions ◽  
Model Calculations ◽  
Embedded Atom ◽  
Body Potential ◽  
Multi Body ◽  
Potential Parameters

An end processing method of the pair-potential of modified analytical embedded atom method (MAEAM) was suggested for hcp metals with farther neighbor atoms. Through fitting the elastic constants, the cohesive energy and two equilibrium conditions of hcp metal crystals correctly, we changed the pair-potential parameters and the modification term parameters of the multi-body potential. The model calculations fully demonstrate the structure stability and the unrelaxed mono-vacancy properties of six hcp metals: Co, Mg, Re, Ru, Ti and Zr.

Ann-body potential for a Zr–Nb system based on the embedded-atom method

2013 ◽  
Vol 25 (10) ◽  
pp. 105404 ◽  
Author(s):  
De-Ye Lin ◽  
S S Wang ◽  
D L Peng ◽  
M Li ◽  
X D Hui
Keyword(s):  
Embedded Atom Method ◽  
Embedded Atom ◽  
Body Potential
Sign in / Sign up

Export Citation Format

Share Document