scholarly journals Molecular Dynamics Studies of Dislocations in CdTe Crystals from a New Bond Order Potential

2012 ◽  
Vol 116 (33) ◽  
pp. 17563-17571 ◽  
Author(s):  
Xiaowang Zhou ◽  
Donald K. Ward ◽  
Bryan M. Wong ◽  
F. Patrick Doty ◽  
Jonathan A. Zimmerman
Keyword(s):  
Molecular Dynamics ◽  
Bond Order ◽  
Bond Order Potential

scholarly journals Ultra-Thin Carbon Coatings for Head-Disk Interface Tribology

1994 ◽  
Vol 356 ◽  
Author(s):  
J. N. Glosli ◽  
J. Belak ◽  
M. R. Philpott
Keyword(s):  
Molecular Dynamics ◽  
Residual Stress ◽  
Bond Order ◽  
Microstructural Properties ◽  
Head Disk Interface ◽  
Carbon Coatings ◽  
Disk Interface ◽  
Thin Carbon ◽  
Bond Order Potential ◽  
Amorphous Hydrogenated Carbon

AbstractMolecular dynamics computer simulations of the growth processes and microstructural properties of amorphous carbon (a:C) and amorphous hydrogenated carbon (a:CH) ultra-thin films have been performed. Films 1 to 10 nm thick were grown on a diamond (100) surface using Brenner’s[1–2] bond-order potential for hydrocarbons. The stoichiometry, radial distribution function, chemical bonding (amount of sp2 and sp3 hybridization) and residual stress are presented.

The Tribology of Carbon, Hydrogen, and Silicon-Containing Solid Lubricants (Keynote)

2005 ◽  
Author(s):  
J. A. Harrison ◽  
G. T. Gao ◽  
G. M. Chateauneuf ◽  
J. David Schall ◽  
Kevin Van Workum ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Bond Order ◽  
Potential Energy Function ◽  
Solid Lubricants ◽  
The Other ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Bond Order Potential ◽  
Dynamics Simulations ◽  
Insight Into

Constant temperature molecular dynamics simulations and the adaptive intermolecular reactive empirical bond-order potential energy function [1] (AIREBO) were used to examine the tribology of model self-assembled monolayers (SAMs) attached to diamond substrates. Two types of monolayers were examined. One was composed of alkane chains containing 14 carbons atoms and the other was composed of equal mixtures of 12 and 16 carbon-atom chains. The simulations have yielded unique insight into the origin of the friction differences between the two monolayer systems.

The largest angle generalization of the rotating bond order potential: Three different atom reactions

1998 ◽  
Vol 108 (10) ◽  
pp. 3886-3896 ◽  
Author(s):  
A. Laganà ◽  
G. Ochoa de Aspuru ◽  
E. Garcia
Keyword(s):  
Bond Order ◽  
Bond Order Potential

Modeling of metal–oxide semiconductor: Analytical bond-order potential for cupric oxide

2014 ◽  
Vol 23 (4) ◽  
pp. 047103
Author(s):  
Kun Li ◽  
Wen Yang ◽  
Ji-Lin Wei ◽  
Shi-Wen Du ◽  
Yong-Tang Li
Keyword(s):  
Metal Oxide ◽  
Bond Order ◽  
Cupric Oxide ◽  
Metal Oxide Semiconductor ◽  
Oxide Semiconductor ◽  
Bond Order Potential

scholarly journals Analytical interatomic bond-order potential for simulations of oxygen defects in iron

2019 ◽  
Vol 31 (21) ◽  
pp. 215401
Author(s):  
J Byggmästar ◽  
M Nagel ◽  
K Albe ◽  
K O E Henriksson ◽  
K Nordlund
Keyword(s):  
Bond Order ◽  
Interatomic Bond ◽  
Oxygen Defects ◽  
Bond Order Potential
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