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.

Modified embedded-atom method calculation for the Ni–W system

2003 ◽  
Vol 18 (8) ◽  
pp. 1863-1867 ◽  
Author(s):  
Jae-Hyeok Shim ◽  
Sung Il Park ◽  
Young Whan Cho ◽  
Byeong-Joo Lee
Keyword(s):  
Nearest Neighbor ◽  
Interatomic Potential ◽  
Experimental Information ◽  
First Principles Calculation ◽  
Embedded Atom Method ◽  
Lattice Constants ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Equilibrium Phases ◽  
Semi Empirical

A semi-empirical interatomic potential of the Ni–W system was developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni–W system. The results were in good agreement with experimental information or first-principles calculation.

scholarly journals Molecular Dynamics Studies of Thin-Films of Sn On Cu

1997 ◽  
Vol 492 ◽  
Author(s):  
R. Ravelo ◽  
J. Aguilar ◽  
M. I. Baskes
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Melting Temperature ◽  
Embedded Atom Method ◽  
Interaction Potentials ◽  
Embedded Atom ◽  
Evolution Dynamics ◽  
Modified Embedded Atom Method ◽  
Experimental Values ◽  
Diffusion Activation

ABSTRACTUsing Molecular Dynamics, the evolution dynamics of Sn on the (111) and (100) surfaces of Cu have been investigated as a function of coverage and temperature. The interaction potentials are described by modified embedded atom method (MEAM) potentials. The calculated diffusion activation energies of Cu in Sn and Sn in Cu agree reasonably well with experimental values. We find that the structure of the overlayer depends on the morphology of the substrate and remains stable up to temperatures of the order of 70% of the melting temperature of the substrate at which diffusion of Sn into the substrate and Cu atoms onto the overlayer is observed.

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