A lattice dynamical study of Cu and Ni based on a new empirical many-body potential

1995 ◽  
Vol 73 (3-4) ◽  
pp. 143-146 ◽  
Author(s):  
I. Akgün
Keyword(s):  
Potential Energy Function ◽  
Many Body ◽  
Dynamical Study ◽  
Dynamical Behaviors ◽  
Atomic Interactions ◽  
The Face ◽  
Experimental Values ◽  
Three Body ◽  
Body Potential ◽  
Good Agreement

In the present work, a recently developed empirical many-body potential-energy function (PEF) is first used, as an application, to investigate the dynamical behaviors of the face-centred-cube d-band metals, Cu and Ni. The new PEF contains both two- and three-body atomic interactions. The two-body potential is a kind of hybrid function and the three-body potential is expressed in terms of the two-body interactions. The parameters defining the PEF for the metals are computed following a procedure similar to a method given by Girifalco and Weizer. The input data for evaluating the necessary parameters are independent of the phonon frequencies and elastic constants of the metals. The phonon frequencies along the principal symmetry directions of Cu and Ni are calculated using the computed two- and three-body force constants. The results are found to be in good agreement with the corresponding experimental values.

GOLD DEPOSITION ON GaAs(001) SURFACES: MOLECULAR-DYNAMICS SIMULATIONS

2002 ◽  
Vol 13 (06) ◽  
pp. 759-769 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
LYNDA AMIROUCHE ◽  
LEILA ROUAIGUIA
Keyword(s):  
Molecular Dynamics ◽  
Gold Atom ◽  
Potential Energy Function ◽  
Gold Deposition ◽  
Many Body ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Body Potential ◽  
Different Characteristics

We have simulated the gold deposition on arsenic and gallium terminated GaAs(001) surfaces at low and room temperatures. It has been found that gallium terminated surface is relatively less stable in comparison to the arsenic terminated surface. On the other hand, a single gold adatom on the surface has different characteristics than full coverage gold atoms on the surface; a single gold atom diffuses into the surface at room temperature. Simulations have been performed by considering classical molecular-dynamics technique using an empirical many-body potential energy function comprising two- and three-body atomic interactions.

EMPIRICAL MANY-BODY POTENTIAL ENERGY FUNCTION CALCULATION FOR LITHIUM CLUSTERS IN BCC AND FCC SURFACE SYMMETRIES, AND CHEMISORPTION ENERGY OF ATOMIC OXYGEN ON LITHIUM BCC CLUSTERS

1995 ◽  
Vol 10 (02) ◽  
pp. 125-131 ◽  
Author(s):  
NURI KOLSUZ ◽  
MEHMET ÇIVI ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Atomic Interactions ◽  
Function Calculation ◽  
Three Body ◽  
Body Potential ◽  
Lithium Clusters ◽  
Chemisorption Energy

We have investigated the structure and energetics of lithium clusters containing 3 to 10 atoms in different bcc and fcc surface symmetries, and the interaction of an oxygen atom with lithium clusters in the bcc(100) and bcc(110) surface symmetries. Calculations have been performed by using an empirical many-body potential energy function, which comprises two- and three-body atomic interactions.

ENERGETICS OF ARSENIC TERMINATED GaAs(001) SURFACES

2000 ◽  
Vol 11 (06) ◽  
pp. 1225-1237 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Many Body ◽  
Surface Energies ◽  
Atomic Interactions ◽  
Surface Models ◽  
Three Body ◽  
Body Potential

We have investigated systematically the energetics of arsenic terminated GaAs(001) surfaces. Available surface models proposed in the literature have been considered, and relaxation and surface energies of each model have been calculated using an empirical many-body potential energy function comprising two and three-body atomic interactions.

Lattice dynamical study of face centred tetragonal indium

1983 ◽  
Vol 61 (1) ◽  
pp. 58-66 ◽  
Author(s):  
V. Ramamurthy ◽  
S. B. Rajendraprasad
Keyword(s):  
Frequency Distribution ◽  
Phonon Frequency ◽  
Phonon Dispersion ◽  
Dynamical Study ◽  
Atomic Interactions ◽  
Characteristic Features ◽  
Experimental Values ◽  
First Time ◽  
Good Agreement ◽  
Phonon Dispersion Relations

The phonon dispersion relations and the phonon frequency distribution function of fct indium have been deduced, for the first time, using a lattice dynamical model which expresses the atomic interactions in terms of central, angular, and volume forces. Six elastic constants, four zone boundary frequencies, and an equilibrium condition were used in the evaluation of the force constants. It is shown that this model is elastically consistent and conforms with the translational symmetry of the lattice; the phonon frequencies of indium deduced from it are in very good agreement with the experimental values of Reichardt and Smith and the theoretical values of Garrett and Swihart, but disagree with the theoretical values of Chulkov et al. as well as those of Gunton and Saunders at several wave vectors and polarizations. In addition the phonon frequency distribution curve obtained from this model is in overall agreement with those obtained from the electron tunnelling data, the inelastic scattering of neutrons as well as a pseudopotential model. The apparent characteristic features of these curves, the implications of the crystallographic equivalence between fct and bet lattices, and their relevance in the lattice dynamical study of indium are discussed.

STRUCTURAL FEATURES AND ENERGETICS OF ZnkCdl MICROCLUSTERS

2003 ◽  
Vol 14 (07) ◽  
pp. 905-910 ◽  
Author(s):  
LYNDA AMIROUCHE ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Structural Features ◽  
Many Body ◽  
Atom Clusters ◽  
Body Potential ◽  
Stable Structures ◽  
Good Agreement

An empirical many-body potential energy function has been developed to investigate the structural features and energetics of Zn k Cd l (k+l=3, 4) microclusters. The most stable structures were found to be triangular for the three-atom clusters and tetrahedral for the four-atom clusters. The present results are in good agreement with available literature values.

Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

EFFECT OF CHIRALITY ON THE STABILITY OF CARBON NANOTUBES: MOLECULAR-DYNAMICS SIMULATIONS

2001 ◽  
Vol 12 (06) ◽  
pp. 865-870 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy Function ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Chiral Structure ◽  
The Stability ◽  
Dynamics Simulations ◽  
Body Potential

The effect of chirality on the structural stability of single-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanotube in chiral structure is more stable under heat treatment relative to zigzag and armchair models. The diameter of the tubes is slightly enlarged under heat treatment.

Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

1990 ◽  
Vol 206 ◽  
Author(s):  
R.C. Mowrey ◽  
D.W. Brenner ◽  
B.I. Dunlap ◽  
J.W. Mintmire ◽  
C.T. White
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Center Of Mass ◽  
Potential Energy Function ◽  
Diamond Surface ◽  
Many Body ◽  
Diamond Surfaces ◽  
Gas Phase Dissociation ◽  
Dynamics Simulations ◽  
Body Potential

ABSTRACTWe have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

scholarly journals Lattice Dynamics of the High Tc Superconductor ErBa2Cu3O7

1994 ◽  
Vol 47 (1) ◽  
pp. 103 ◽  
Author(s):  
S Mohan ◽  
R Kannan
Keyword(s):  
Lattice Dynamics ◽  
Many Body ◽  
New Approach ◽  
High Tc ◽  
High Tc Superconductor ◽  
Zone Centre ◽  
Three Body ◽  
Many Body Interactions ◽  
Good Agreement ◽  
Infrared Data

The lattice dynamics of the high Tc superconductor ErBa2Cu307 have been investigated in detail with a modified three-body force shell model. The model accounts for the effect of many-body interactions in the lattice potential. The aim of the present work is to treat the various interactions between the ions in generalised way without making them numerically equal. The values of the phonon frequencies calculated at the zone centre by this new approach are in good agreement with the available Raman and infrared data.

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