Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials

2013 ◽  
Vol 88 (6) ◽  
Author(s):  
Romain Perriot ◽  
Xiang Gu ◽  
You Lin ◽  
Vasily V. Zhakhovsky ◽  
Ivan I. Oleynik
Keyword(s):  
Bond Order ◽  
Carbon Materials ◽  
Atomistic Simulations ◽  
Bond Order Potential

Atomistic Simulation of ½ Screw Dislocations in BCC Tungsten

2008 ◽  
Vol 59 ◽  
pp. 247-252 ◽  
Author(s):  
Jan Fikar ◽  
Robin Schäublin ◽  
Carolina Björkas
Keyword(s):  
Screw Dislocation ◽  
Atomistic Simulation ◽  
Bond Order ◽  
Analytical Approach ◽  
Atomistic Simulations ◽  
Screw Dislocations ◽  
Atom Model ◽  
Embedded Atom ◽  
Bond Order Potential

Atomistic simulations are used to describe the ½<111> screw dislocation in tungsten. Two different embedded atom model (EAM) potentials and one bond-order potential (BOP) are compared. A new analytical approach for constructing asymmetrical screw dislocations is presented.

Tight-binding bond order potential a forces for atomistic simulations

1997 ◽  
Vol 18 (6) ◽  
pp. 614-623 ◽  
Author(s):  
M. Aoki ◽  
A. P. Horsfield ◽  
D. G. Pettifor
Keyword(s):  
Bond Order ◽  
Tight Binding ◽  
Atomistic Simulations ◽  
Bond Order Potential

A Bond-Order Potential for Atomistic Simulations in Iron

2000 ◽  
Author(s):  
Betsy M. Rice ◽  
Genrich L. Krasko ◽  
Sid Yip
Keyword(s):  
Bond Order ◽  
Atomistic Simulations ◽  
Bond Order Potential

Analytic bond-order potential for atomistic simulations of zinc oxide

2006 ◽  
Vol 18 (29) ◽  
pp. 6585-6605 ◽  
Author(s):  
Paul Erhart ◽  
Niklas Juslin ◽  
Oliver Goy ◽  
Kai Nordlund ◽  
Ralf Müller ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Bond Order ◽  
Atomistic Simulations ◽  
Bond Order Potential

Modified potential for atomistic simulation of the growth of carbon materials from binary alloy catalysts

2019 ◽  
Vol 21 (44) ◽  
pp. 24702-24708
Author(s):  
Jaewoong Hur
Keyword(s):  
Binary Alloy ◽  
Atomistic Simulation ◽  
Bond Order ◽  
Carbon Materials ◽  
Catalytic Growth ◽  
Bimetallic Alloy ◽  
Bond Order Potential ◽  
Low Dimensional ◽  
Alloy Catalysts

A new hybrid bond order potential has been developed and implemented to describe carbon–bimetallic alloy interactions, involved in the catalytic growth of low dimensional carbon materials on the surface of binary alloy catalysts.

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 Atomistic potential for graphene and other sp2 carbon systems

2017 ◽  
Author(s):  
Zacharias G. Fthenakis ◽  
George Kalosakas ◽  
Georgios D. Chatzidakis ◽  
Costas Galiotis ◽  
Konstantinos Papagelis ◽  
...  
Keyword(s):  
Force Field ◽  
Large Scale ◽  
Dft Calculation ◽  
Carbon Materials ◽  
Phonon Dispersion ◽  
Significant Loss ◽  
Atomistic Simulations ◽  
Carbon Structures ◽  
Out Of Plane ◽  
Plane Deformations

<div>We introduce a torsional force field for sp<sup>2</sup> carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. 113, 134307 (2013)) so that it is applicable to out-of-plane deformations of graphene and related carbon materials. The introduced force field is fit to reproduce DFT calculation data of appropriately chosen structures. The aim is to create a force field that is as simple as possible so it can be efficient for large scale atomistic simulations of various sp<sup>2</sup> carbon structures without significant loss of accuracy. We show that the complete proposed potential reproduces characteristic properties of fullerenes and carbon nanotubes. In addition, it reproduces very accurately the out-of-plane ZA and ZO modes of graphene’s phonon dispersion as well as all phonons with frequencies up to 1000 cm<sup>−1</sup>.</div>

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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