End Processing of MAEAM Pair Potential for BCC Metals

2012 ◽  
Vol 424-425 ◽  
pp. 568-572
Author(s):  
Hak Son Jin ◽  
An Du
Keyword(s):  
Phonon Dispersion ◽  
Pair Potential ◽  
Embedded Atom Method ◽  
Model Calculations ◽  
Phonon Dispersion Curves ◽  
Bcc Metals ◽  
Embedded Atom ◽  
Body Potential ◽  
Multi Body ◽  
Potential Parameters

An end processing function of the pair-potential of modified analytical embedded atom method (MAEAM) was suggested for bcc metals. Through fitting the elastic constants, cohesive energy and an equilibrium condition of bcc metal crystals correctly, we changed the pair-potential parameters and the modification term parameter of the multi-body potential. The model calculations fully demonstrate the structure stabilities and the phonon dispersion curves of seven bcc transition metals: Cr, Fe, Mo, Nb, Ta, V and W.

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.

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.

The application of the analytic embedded atom method to bcc metals and alloys

1992 ◽  
Vol 7 (3) ◽  
pp. 639-652 ◽  
Author(s):  
A.M. Guellil ◽  
J.B. Adams
Keyword(s):  
Thermal Expansion ◽  
Predictive Power ◽  
Phonon Dispersion ◽  
Embedded Atom Method ◽  
Phonon Dispersion Curves ◽  
Fcc Metals ◽  
Surface Energies ◽  
Bcc Metals ◽  
Embedded Atom ◽  
And Migration

Johnson and Oh have recently developed Embedded Atom Method potentials for bcc metals (Na, Li, K, V, Nb, Ta, Mo, W, Fe). The predictive power of these potentials was first tested by calculating vacancy formation and migration energies. Due to the results of these calculations, some of the functions were slightly modified to improve their fit to vacancy properties. The modified potentials were then used to calculate phonon dispersion curves, surface relaxations, surface energies, and thermal expansion. In addition, Johnson's alloy model, which works well for fcc metals, was applied to the bcc metals to predict dilute heats of solution.

Calculation of Phonon Dispersion for 3d Transition Metals Cr and Fe by Modified Analytic Embedded Atom Method

2011 ◽  
Vol 411 ◽  
pp. 532-536
Author(s):  
You Xie ◽  
Jian Min Zhang
Keyword(s):  
Experimental Data ◽  
Transition Metals ◽  
Phonon Frequency ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve ◽  
Embedded Atom Method ◽  
Body Centered Cubic ◽  
Phonon Dispersion Curves ◽  
Embedded Atom ◽  
Good Agreement

The modified analytical embedded atom method is applied to calculate the phonon dispersion of body-centered cubic 3d transition metals Cr and Fe along five symmetry directions [q 0 0], [1 q q], [q q q], [q q 0] and [1/2 1/2 q]. Our results of phonon dispersion curves are in good agreement with the available experimental data. For the two transition metals Cr and Fe, along the same direction, a similar phonon dispersion curve is obtained in spite of the phonon frequency decreases for Cr and Fe due to the atom mass increases. There are no experimental results for comparison along the directions [1 q q] and [1/2 1/2 q], further experimental measurement are needed.

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.

Elastic and Lattice Dynamical Properties of Metals Studied by N-Body Potential

1994 ◽  
Vol 367 ◽  
Author(s):  
Yoshiaki Kogure ◽  
O. Kouchi ◽  
M. Doyama
Keyword(s):  
Dispersion Relation ◽  
Elastic Constants ◽  
Phonon Dispersion ◽  
Embedded Atom Method ◽  
Third Order ◽  
Phonon Dispersion Relation ◽  
Embedded Atom ◽  
Third Order Elastic Constants ◽  
Dynamical Properties ◽  
Body Potential

AbstractHigher order elastic constants and phonon dispersion relation have been calculated by using the n-body potential based on the embedded atom method. Results of second- and third-order elastic constants for Cu, Ag, and Au crystal were compared with the experimental data and the Cauchy discrepancy was discussed. A result of phonon dispersion relation for Cu crystal was also shown.

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.

Atomistic simulation of phonon dispersion for body-centred cubic alkali metals

2008 ◽  
Vol 86 (6) ◽  
pp. 801-805 ◽  
Author(s):  
Y Xie ◽  
J -M Zhang
Keyword(s):  
Cohesive Energy ◽  
Atomistic Simulation ◽  
Alkali Metals ◽  
Phonon Frequency ◽  
Phonon Dispersion ◽  
Atomistic Simulations ◽  
Phonon Dispersion Curves ◽  
Embedded Atom ◽  
Atomic Force ◽  
Good Agreement

Atomistic simulations of phonon dispersion for body-centred cubic alkali metals were carried out using the modified analytic embedded atom potentials. The expressions for atomic force constants are derived, the cohesive energy and elastic constants are calculated, and the phonon dispersion curves of Li, Na, K, Rb, and Cs are calculated along five principal symmetry directions. The calculated results are in good agreement with the available experiments. For all of the five alkali metals, in the same direction, a similar phonon dispersion curve is obtained in spite of the successive phonon frequency decreases for Li, Na, K, Rb, and Cs, which may be related to the atom mass increases or the cohesive energy decreases. PACS Nos.: 63.20.Dj, 71.20.Dg, 31.15.Ct

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