Surface Relaxations of Aluminum Simulated by Bond Order Potentials

1999 ◽  
Vol 578 ◽  
Author(s):  
S. R. Nishitani ◽  
S. Ohgushi ◽  
H. Adachi ◽  
M. Aoki
Keyword(s):  
Bond Order ◽  
Interatomic Potential ◽  
Phonon Dispersion ◽  
Tight Binding ◽  
Dispersion Curves ◽  
Experimental Results ◽  
Phonon Dispersion Curves ◽  
Bond Order Potentials

AbstractAn interatomic potential for aluminum was developed, which is based on empirical tight binding approximations. The model successfully reproduced the shear constants, structure energy differences, and phonon dispersion curves. This transferable potential was applied on static surface relaxations, and shows good agreements with experimental results on the oscillatory damped behavior of the multilayer relaxations and the expansion of the (111) surface.

Development of Bond-Order Potentials for BCC Transition Metals

2016 ◽  
Vol 258 ◽  
pp. 3-10
Author(s):  
Vaclav Vitek ◽  
Yi Shen Lin ◽  
Matous Mrovec
Keyword(s):  
Bond Order ◽  
Phonon Dispersion ◽  
Tight Binding ◽  
Screw Dislocations ◽  
Compressive Stresses ◽  
Bcc Iron ◽  
Tight Binding Method ◽  
Formation Energies ◽  
Phonon Dispersion Relations ◽  
Bond Order Potentials

In this paper we present bond-order potentials (BOPs) based on the tight-binding method. The potentials have been developed for bcc non-magnetic metals of group V.B (V, Nb, Ta) and group VI.B (Cr, Mo, W) as well as for the ferromagnetic bcc iron. The testing of the transferability of BOPs involves energies of alternate structures, formation energies of vacancies and self-interstitials, transformation paths between different structures and phonon dispersion relations. An example of the application of these potentials is modeling of the structure and glide of 1⁄2<111> screw dislocations under the effect of applied shear and tensile/compressive stresses.

Phonon Dispersion Curves of aBC3Honeycomb Epitaxial Sheet

2004 ◽  
Vol 93 (17) ◽  
Author(s):  
H. Yanagisawa ◽  
T. Tanaka ◽  
Y. Ishida ◽  
M. Matsue ◽  
E. Rokuta ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves

SiC up to 35 GPa: Eos, phonon dispersion curves and sum rule. polytypes 6H and 15R

1992 ◽  
Vol 8 (1-3) ◽  
pp. 433-435 ◽  
Author(s):  
E. V. Jakovenko ◽  
A. F. Goncharov ◽  
S. M. Stishov
Keyword(s):  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Sum Rule ◽  
Phonon Dispersion Curves

Phonon dispersion curves of theGe(111)−c(2×8)surface determined by He atom scattering

2006 ◽  
Vol 74 (3) ◽  
Author(s):  
J. Lobo ◽  
D. Farías ◽  
E. Hulpke ◽  
J. P. Toennies ◽  
E. G. Michel
Keyword(s):  
Phonon Dispersion ◽  
Dispersion Curves ◽  
Phonon Dispersion Curves ◽  
Atom Scattering ◽  
He Atom
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