Solid-solid phase transitions and phonon softening in an embedded-atom method model for iron

2009 ◽  
Vol 80 (21) ◽  
Author(s):  
Luis Sandoval ◽  
Herbert M. Urbassek ◽  
Peter Entel
Keyword(s):  
Phase Transitions ◽  
Solid Phase ◽  
Embedded Atom Method ◽  
Phonon Softening ◽  
Embedded Atom ◽  
Method Model

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.

Antiphase Boundary Calculations for the L12 Structure Using an Embedded Atom Method Model

1990 ◽  
Vol 209 ◽  
Author(s):  
Jeanne R. Brown ◽  
Robert A. Johnson
Keyword(s):  
Nearest Neighbor ◽  
Antiphase Boundary ◽  
Embedded Atom Method ◽  
Strong Anisotropy ◽  
Embedded Atom ◽  
Average Shear ◽  
Experimental Values ◽  
Method Model ◽  
L12 Structure ◽  
Theoretical Results

ABSTRACTA model based on the embedded atom method [1] has been used to calculate antiphase boundary (APB) energies of three low-index planes for alloys having the L12 structure. The lattice constant, cohesive energy, unrelaxed vacancy formation energy, bulk modulus, and average shear modulus for each element are used as inputs into the model. Effects of the APB orientation and of the range of interaction in the model are examined. Both unrelaxed and relaxed APB energies are compared with available experimental values and earlier theoretical results. A strong anisotropy was found in six of the seven alloys studied. The {111} APB energy was consistently smaller than that for the {110} APB, while the {100} APB energy was found to be very close to zero with very little difference between the unrelaxed and relaxed values. For both energy and relaxation amounts, the results did not vary much with the range of interaction, so that 3rd nearest-neighbor calculations were found to be satisfactory approximations.

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.

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