Bond-order potential and cluster recursion for the description of chemical bonds: Efficient real-space methods for tight-binding molecular dynamics

1996 ◽  
Vol 53 (3) ◽  
pp. 1656-1666 ◽  
Author(s):  
A. P. Horsfield ◽  
A. M. Bratkovsky ◽  
D. G. Pettifor ◽  
M. Aoki
Keyword(s):  
Molecular Dynamics ◽  
Bond Order ◽  
Tight Binding ◽  
Real Space ◽  
Chemical Bonds ◽  
Bond Order Potential

scholarly journals A Bond-Order Potential Incorporating Analytic Screening Functions for the Molybdenum Silicides

2004 ◽  
Vol 842 ◽  
Author(s):  
Marc J. Cawkwell ◽  
Matous Mrovec ◽  
Duc Nguyen-Manh ◽  
David G. Pettifor ◽  
Vaclav Vitek
Keyword(s):  
Crystal Structure ◽  
High Temperatures ◽  
Bond Order ◽  
Tight Binding ◽  
Dislocation Core ◽  
Real Space ◽  
Internal Degree ◽  
Extended Defects ◽  
Ambient Conditions ◽  
Bond Order Potential

ABSTRACTThe intermetallic compound MoSi2, which adopts the C11b crystal structure, and related alloys exhibit an excellent corrosion resistance at high temperatures but tend to be brittle at room and even relatively high temperatures. The limited ductility of MoSi2 in ambient conditions along with the anomalous temperature dependence of the critical resolved shear stress (CRSS) of the {110)<111], {011)<100] and {010)<100] slip systems and departure from Schmid law behavior of the {013)<331] slip system can all be attributed to complex dislocation core structures. We have therefore developed a Bond-Order Potential (BOP) for MoSi2 for use in the atomistic simulation of dislocations and other extended defects. BOPs are a real-space, O(N), two-center orthogonal tight-binding formalism that are naturally able to describe systems with mixed metallic and covalent bonding. In this development novel analytic screening functions have been adopted to properly describe the environmental dependence of bond integrals in the open, bcc-based C11b crystal structure. A many-body repulsive term is included in the model that allows us to fit the elastic constants and negative Cauchy pressures of MoSi2. Due to the internal degree of freedom in the position of the Si atoms in the C11b structure which is a function of volume, it was necessary to adopt a self-consistent procedure in the fitting of the BOP. The constructed BOP is found to be an excellent description of cohesion in C11b MoSi2 and we have carefully assessed its transferability to other crystal structures and stoichiometries, notably C 40, C 49 and C 54 MoSi2, A15 and D03 Mo3Si and D8m Mo5Si3 by comparing with ab initio structural optimizations.

An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations

1988 ◽  
Vol 141 ◽  
Author(s):  
Otto F. Sankey ◽  
David J. Niklewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Local Density ◽  
Tight Binding ◽  
Real Space ◽  
Hamiltonian Matrix ◽  
Binding Model ◽  
Annealing Study ◽  
Total Energies ◽  
Dynamics Simulations

AbstractA new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular dynamics simulations of covalent materials. The method is tight-binding-like and is based on the local density approximation within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used, and the tight-binding Hamiltonian matrix is obtained in real space. The method is used to find the total energies for five crystalline phases of Si and the Si 2 molecule. Excellent agreement is found with experiment. A molecular dynamics simulated annealing study has been performed on the Si 3 molecule to determine the ground state configuration.

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

Bond-Order Potentials for Molybdenum and Niobium: An Assessment of Their Quality

1998 ◽  
Vol 538 ◽  
Author(s):  
M. Mrovec ◽  
V. Vitek ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
L. G. Wang ◽  
...  
Keyword(s):  
Bond Order ◽  
Tight Binding ◽  
Direct Calculation ◽  
Real Space ◽  
Central Force ◽  
Full Potential ◽  
Extended Defects ◽  
Many Body ◽  
Deformation Path ◽  
Bond Order Potentials

AbstractThe bond-order potentials (BOP) have been constructed for Mo and Nb. These potentials are based on the real-space parametrized tight-binding method in which diagonalization of the Hamiltonian is avoided by direct calculation of the bond-order. In this scheme the energy consists of three parts: The bond part that comprises contributions of d electrons and introduces into the scheme the covalent character of bonding, the central-force many-body part that reflects the environmental dependence of sp overlap repulsion and a pair-wise contribution. The potentials were tested by calculation of energy differences between the bcc and several alternate structures and by investigating the trigonal deformation path. These calculations have been made in parallel using BOP and the full-potential linearized augmented plane-wave method. The central-force many-body Finnis-Sinclair type potentials have also been included into the study of the deformation path. This evaluation of BOP reveals that the potentials reproduce very closely the ab initio results and are, therefore, very suitable for atomistic studies of extended defects in the transition metals.

Structure, Bonding and Stability of Transition Metal Silicides: A Real-Space Perspective by Tight Binding Potentials

1997 ◽  
Vol 491 ◽  
Author(s):  
Leo Miglio ◽  
Francesca Tavazza ◽  
Antonio Garbelli ◽  
Massimo Celino
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Total Energy ◽  
Molecular Dynamics Simulations ◽  
Predictive Power ◽  
Tight Binding ◽  
Real Space ◽  
Energy Calculations ◽  
Metal Silicides ◽  
Dynamics Simulations

ABSTRACTWe point out that the predictive power of tight binding potentials is not limited to obtaining fairly accurate total energy calculations and very satisfactory structural evolutions by molecular dynamics simulations. They also allow for a nice physical picture of the links between bonding and stability in different structures, which is particularly helpful in the case of binary suicides

scholarly journals BOPfox program for tight-binding and analytic bond-order potential calculations

2019 ◽  
Vol 235 ◽  
pp. 221-233 ◽  
Author(s):  
T. Hammerschmidt ◽  
B. Seiser ◽  
M.E. Ford ◽  
A.N. Ladines ◽  
S. Schreiber ◽  
...  
Keyword(s):  
Bond Order ◽  
Tight Binding ◽  
Bond Order Potential

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.

A Tight-Binding-Bond Approach to Interatomic Forces in Disordered Transition Metal Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
A. Pasturel
Keyword(s):  
Molecular Dynamics ◽  
Transition Metal ◽  
Aluminium Alloys ◽  
Bond Order ◽  
Tight Binding ◽  
Bethe Lattice ◽  
Metal Alloys ◽  
Transition Metal Alloys ◽  
Dynamics Simulations ◽  
Disordered Alloy

ABSTRACTA tight-binding-bond approach to interatomic forces in disordered transition metal-Aluminium alloys is presented. The bond-order is calculated on a Bethe lattice reference system, well adapted to topologically disordered alloy. It is shown that the bond-order depends strongly on the strength of the pd hybridization in the AB alloy, leading to non additive potentials with a strong preference for the formation of pair of unlike atoms and short bond-distances in the A-B pairs. This is illustrated by studying the structural properties of liquid Al80Ni20 and Al80Mn20 alloys using molecular dynamics simulations and by comparing our results with the available experimental ones.

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