Relaxation of semiconductor nanostructures using molecular dynamics with analytic bond order potentials*

2007 ◽  
Vol 98 (11) ◽  
pp. 1081-1085 ◽  
Author(s):  
Kurt Scheerschmidt ◽  
Volker Kuhlmann
Keyword(s):  
Molecular Dynamics ◽  
Bond Order ◽  
Semiconductor Nanostructures ◽  
Bond Order Potentials

Molecular dynamics investigation on liquid–liquid phase change in carbon with empirical bond-order potentials

2003 ◽  
Vol 119 (12) ◽  
pp. 6053-6056 ◽  
Author(s):  
Oyeon Kum ◽  
Francis H. Ree ◽  
Steven J. Stuart ◽  
Christine J. Wu
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Phase Change ◽  
Bond Order ◽  
Bond Order Potentials

scholarly journals Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

2002 ◽  
Vol 23 (1-4) ◽  
pp. 33-37 ◽  
Author(s):  
D.G. Pettifor ◽  
I.I. Oleinik ◽  
D. Nguyen-Manh ◽  
V. Vitek
Keyword(s):  
Bond Order ◽  
Atomistic Modelling ◽  
Bond Order Potentials

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

Bond-order potentials: derivation and parameterization for refractory elements

2015 ◽  
Vol 23 (7) ◽  
pp. 074004 ◽  
Author(s):  
Ralf Drautz ◽  
Thomas Hammerschmidt ◽  
Miroslav Čák ◽  
D G Pettifor
Keyword(s):  
Bond Order ◽  
Refractory Elements ◽  
Bond Order Potentials

Atom-based bond-order potentials for modelling mechanical properties of metals

2007 ◽  
Vol 52 (2-3) ◽  
pp. 154-195 ◽  
Author(s):  
M AOKI ◽  
D NGUYENMANH ◽  
D PETTIFOR ◽  
V VITEK
Keyword(s):  
Mechanical Properties ◽  
Bond Order ◽  
Bond Order Potentials

scholarly journals Environmentally dependent bond-order potentials: New developments and applications

2003 ◽  
Vol 26 (1) ◽  
pp. 43-51 ◽  
Author(s):  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
D. J. H. Cockayne ◽  
M. Mrovec ◽  
S. Znam ◽  
...  
Keyword(s):  
Bond Order ◽  
New Developments ◽  
Bond Order Potentials

Study of the Mechanical Behavior of BCC Transition Metals Using Bond-Order Potentials

1999 ◽  
Vol 578 ◽  
Author(s):  
M. Mrovec ◽  
V. Vitek ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
L. G. Wang ◽  
...  
Keyword(s):  
Transition Metals ◽  
Bond Order ◽  
Tight Binding ◽  
Dislocation Core ◽  
Body Centered Cubic ◽  
Alternative Structures ◽  
The Core ◽  
Deformation Properties ◽  
Directional Bonding ◽  
Bond Order Potentials

AbstractDeformation properties of body-centered-cubic transition metals are controlled by the core structure of screw dislocations and their studies involve extensive computer simulations. In this paper we present the recently constructed bond-order potentials (BOP) that are based on the realspace parametrized tight-binding method. In order to examine the applicability of the potentials we have evaluated the energy differences of alternative structures, investigated several transformation paths leading to large distortions and calculated phonon dispersions. Using these potentials we have calculated γ-surfaces that relate to the dislocation core structures and discuss then the importance of directional bonding in studies of dislocations in transition metals.

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