Molecular-dynamics simulations of rapid alloying of microclusters using a many-body potential

2003 ◽  
Vol 67 (2) ◽  
Author(s):  
Shin-ichi Sawada ◽  
Yasushi Shimizu ◽  
Kensuke S. Ikeda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Many Body ◽  
Dynamics Simulations ◽  
Body Potential

Molecular Dynamics Simulations of Low-Energy Ion/Surface Interactions During Vapor Phase Crystal Growth: 10 eV Si Incident on Si(001)2×1

1989 ◽  
Vol 157 ◽  
Author(s):  
M. Kitabatake ◽  
P. Fons ◽  
J. E. Greene
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Unit Cell ◽  
Many Body ◽  
Energy Redistribution ◽  
Surface Unit ◽  
Phase Crystal ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Surface Unit Cell

ABSTRACTMolecular dynamics simulations, utilizing the Tersoff many-body potential, were used to investigate the effects of 10 eV Si atom bombardment of a (001)2×1 terminated Si lattice. The irradiation events were initiated at an array of points in the primitive surface unit cell. Each event was followed to determine kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. Dimer breaking, epitaxial growth, position exchange, and the formation of residual hexagonal and split interstitials were observed. There were no residual vacancies. Impact points leading to each of the above results clustered in distinctly different regions of the surface unit cell. Bulk interstitials were annealed out over time scales corresponding to monolayer deposition during Si MBE.

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.

A classical dynamics study of carbon bombardment of graphite and diamond

1990 ◽  
Vol 431 (1881) ◽  
pp. 143-155 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Normal Incidence ◽  
Angular Distributions ◽  
Classical Dynamics ◽  
Many Body ◽  
Potential Formalism ◽  
Energy And Angular Distributions ◽  
Dynamics Simulations ◽  
Body Potential

Molecular dynamics simulations have been performed for normal incidence carbon bombardment of diamond {100}, diamond {111} and graphite {1000} using a many-body potential formalism and bombardment energies in the keV/sub-keV range in order to examine the ejection of atoms from the crystal. Energy and angular distributions of ejected material are calculated with an analysis of the important ejection mechanisms, including molecular ejection.

scholarly journals Homogeneous hydride formation path in α-Zr: Molecular dynamics simulations with the charge-optimized many-body potential

2016 ◽  
Vol 111 ◽  
pp. 357-365 ◽  
Author(s):  
Yongfeng Zhang ◽  
Xian-Ming Bai ◽  
Jianguo Yu ◽  
Michael R. Tonks ◽  
Mark J. Noordhoek ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Many Body ◽  
Hydride Formation ◽  
Dynamics Simulations ◽  
Body Potential

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.

Interfacial Reaction of W/Cu Examined by an n-body Potential through Molecular Dynamics Simulations

2002 ◽  
Vol 41 (Part 1, No. 7A) ◽  
pp. 4503-4508 ◽  
Author(s):  
Ling Ti Kong ◽  
Xin Yu Li ◽  
Wen Sheng Lai ◽  
Jian Bo Liu ◽  
Bai Xin Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interfacial Reaction ◽  
Dynamics Simulations ◽  
Body Potential
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