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

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

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

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

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

scholarly journals An Analytical Bond Order Potential for Mg−H Systems

ChemPhysChem ◽  
2019 ◽  
Vol 20 (10) ◽  
pp. 1404-1411
Author(s):  
Xiaowang Zhou ◽  
Shinyoung Kang ◽  
Tae Wook Heo ◽  
Brandon C. Wood ◽  
Vitalie Stavila ◽  
...  
Keyword(s):  
Bond Order ◽  
Bond Order Potential
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