scholarly journals Describing the Diverse Geometries of Gold from Nanoclusters to Bulk—A First-Principles-Based Hybrid Bond-Order Potential

2016 ◽  
Vol 120 (25) ◽  
pp. 13787-13800 ◽  
Author(s):  
Badri Narayanan ◽  
Alper Kinaci ◽  
Fatih G. Sen ◽  
Michael J. Davis ◽  
Stephen K. Gray ◽  
...  
Keyword(s):  
First Principles ◽  
Bond Order ◽  
Bond Order Potential

Machine learnt bond order potential to model metal–organic (Co–C) heterostructures

Nanoscale ◽  
2017 ◽  
Vol 9 (46) ◽  
pp. 18229-18239 ◽  
Author(s):  
Badri Narayanan ◽  
Henry Chan ◽  
Alper Kinaci ◽  
Fatih G. Sen ◽  
Stephen K. Gray ◽  
...  
Keyword(s):  
Machine Learning ◽  
Mechanical Properties ◽  
First Principles ◽  
Bond Order ◽  
Interatomic Potential ◽  
Thermodynamic Surface ◽  
Bond Order Potential ◽  
Metal Organic ◽  
Robust Framework

We develop a bond-order based interatomic potential for cobalt–carbon from first-principles data using machine learning. This model accurately captures structural, thermodynamic, surface and mechanical properties of metal–organic heterostructures within a single robust framework.

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

Analytic bond-order potential expansion of recursion-based methods

2013 ◽  
Vol 87 (9) ◽  
Author(s):  
Bernhard Seiser ◽  
D. G. Pettifor ◽  
Ralf Drautz
Keyword(s):  
Bond Order ◽  
Bond Order Potential

scholarly journals Improved long-range reactive bond-order potential for carbon. I. Construction

2005 ◽  
Vol 72 (21) ◽  
Author(s):  
Jan H. Los ◽  
Luca M. Ghiringhelli ◽  
Evert Jan Meijer ◽  
A. Fasolino
Keyword(s):  
Long Range ◽  
Bond Order ◽  
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.

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