Bond-Order Potentials for Transition Metals Based Binary Alloys: Ti-Al and Mo-Si Alloys

2000 ◽  
pp. 479-498 ◽  
Author(s):  
S. Znam ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
V. Vitek
Keyword(s):  
Transition Metals ◽  
Bond Order ◽  
Binary Alloys ◽  
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.

ANGULARLY-DEPENDENT MANY-ATOM BOND ORDER POTENTIALS WITHIN TIGHT BINDING HÜCKEL THEORY

1993 ◽  
Vol 07 (01n03) ◽  
pp. 299-304 ◽  
Author(s):  
M. AOKI ◽  
D. G. PETTIFOR
Keyword(s):  
Transition Metals ◽  
Angular Dependence ◽  
Bond Order ◽  
Tight Binding ◽  
Atomistic Simulations ◽  
Rapid Convergence ◽  
Hückel Theory ◽  
The Many ◽  
Atom Bond ◽  
Bond Order Potentials

Angularly-dependent many-atom potentials for the bond order of saturated or unsaturated bonds are derived within the tight binding (TB) Hückel approximation. These potentials are firmly based on the theorem of linearized many-atom expansion for the bond order, which is novel and gives exact bond order. The explicit angular dependence appears through the moments and interference terms about a bond. Since these potentials give an appropriate description of bonding, they should play an important role in atomistic simulations for semiconductors and transition metals and their compounds. We demonstrate the rapid convergence of the many-atom series for the potentials through some illustrative examples from s bonded elements and d bonded transition metals.

Electronic Energy and Short-Range Order in Binary Alloys

1982 ◽  
Vol 19 ◽  
Author(s):  
Mark O. Robbins ◽  
L.M. Falicov
Keyword(s):  
Transition Metals ◽  
Total Energy ◽  
Ab Initio ◽  
Model Calculation ◽  
Entire Range ◽  
Short Range ◽  
Short Range Order ◽  
Binary Alloys ◽  
Electronic Energy ◽  
Range Order

ABSTRACTAn electronic theory for the total energy of binary alloys is presented. It treats the entire range of concentration and short-range order. The method in not ab initio, but requires only information about the pure elemental constituents of the alloy. Results for two very different metal series, monovalent metals and 4-d transition metals, are calculated and compared to experiment and other models. The model calculation allows us to examine the physical basis for experimental trends.

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

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
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