scholarly journals Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system

2009 ◽  
Vol 79 (1) ◽  
Author(s):  
H. Amara ◽  
J.-M. Roussel ◽  
C. Bichara ◽  
J.-P. Gaspard ◽  
F. Ducastelle
Keyword(s):  
Transition Metals ◽  
Tight Binding ◽  
Atomistic Simulations ◽  
Binding Potential

Development of Simple SPD Tight-Binding Models for Transition Metals

1997 ◽  
Vol 491 ◽  
Author(s):  
O. Le Bacq ◽  
F. Willaime ◽  
A. Pasturel
Keyword(s):  
Transition Metals ◽  
Tight Binding ◽  
Pair Potential ◽  
Basis Set ◽  
Atomistic Simulations ◽  
Band Model ◽  
The Difference ◽  
The Stability ◽  
Stability Results ◽  
Good Agreement

ABSTRACTA simple spd tight-binding scheme for atomistic simulations in transition metals is developed using an orthogonal basis set in the two-center approximation. The purpose of the present approach is to cope with the limitations of the canonical d-band model for elements at the beginning or at the end of the transition metal series while keeping a reduced number of parameters, and simple decay-functions. The parameters for the hopping integrals are fitted to FP-LMTO calculations of the volume dependence of band energies and band structures for several selected structures. Constant values are taken for the on-site energies, and the Born-Mayer pair potential is used for the repulsive term. Two approaches are compared for the total energy: the band model and the bond model. First applications are presented in the case of zirconium, where the difference between these models on phase stability results is particularly drastic. The bond model reproduces the stability of the hep phase and displays a good agreement with experiments for the elastic constants.

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.

scholarly journals Structure Simulation of Nickel Clusters by Transferable Tight－Binding Potential

2000 ◽  
Vol 49 (1) ◽  
pp. 54
Author(s):  
Luo Cheng－lin ◽  
Zhou Yan－huai ◽  
Zhang Yi
Keyword(s):  
Tight Binding ◽  
Binding Potential ◽  
Nickel Clusters ◽  
Structure Simulation

Estimating Ag-Cu Nanoalloy Applicability for PCM Data Recording

2020 ◽  
Vol 310 ◽  
pp. 47-52
Author(s):  
Yuri Ya Gafner ◽  
Svetlana L. Gafner ◽  
Daria A. Ryzhkova
Keyword(s):  
Copper Content ◽  
Removal Rate ◽  
Tight Binding ◽  
Heat Removal ◽  
Binding Potential ◽  
Chemical Compositions ◽  
Internal Structures ◽  
Individual Particles ◽  
Dynamics Method ◽  
Change Memory

The paper studies applicability of individual particles of Ag-Cu nanoalloys as data bits in the next generation memory devices constructed on the phase change memory principle. To fulfill this task, the structure formation was simulated with the molecular dynamics method on cooling from the melt of Ag-Cu nanoparticles of the diameter of 2.0 – 8.0 nm of different chemical compositions (with copper content in the alloy from 10 to 50 percent), based on the modified tight-binding potential (TB-SMA). The authors investigated the influence of the size effects and the heat removal rate on the formation of the clusters structure. The investigation showed that different internal structures can be developed upon cooling from the liquid phase, so there were determined some criteria of their stability. Clusters with copper content of not more than 10% and diameters of more than 6.0 nm were isolated from the entire set of the considered particles.

scholarly journals Three-center tight-binding potential model for C and Si

2015 ◽  
Vol 92 (3) ◽  
Author(s):  
Wen-Cai Lu ◽  
C. Z. Wang ◽  
Li-Zhen Zhao ◽  
Wei Qin ◽  
K. M. Ho
Keyword(s):  
Potential Model ◽  
Tight Binding ◽  
Binding Potential
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