Vibrational modes and diffusion of self-interstitial atoms in body-centered-cubic transition metals: A tight-binding molecular-dynamics study

2006 ◽  
Vol 74 (18) ◽  
Author(s):  
Daniel Finkenstadt ◽  
N. Bernstein ◽  
J. L. Feldman ◽  
M. J. Mehl ◽  
D. A. Papaconstantopoulos
Keyword(s):  
Molecular Dynamics ◽  
Transition Metals ◽  
Tight Binding ◽  
Vibrational Modes ◽  
Body Centered Cubic ◽  
Interstitial Atoms ◽  
And Diffusion

Silicon Self-Interstitial Clusters

1998 ◽  
Vol 538 ◽  
Author(s):  
L. Colombo ◽  
A. Bongiorno ◽  
M. ROSATI
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Self Organization ◽  
Interstitial Atoms ◽  
Organization Mechanism

AbstractA tight-binding molecular dynamics investigation on the structure and energetics of self-interstitial clusters in silicon is presented. We discuss how a small number of self-interstitial atoms give rise to the formation of tedrahedally-shaped clusters, while a larger number of defects exhibit a self-organization mechanism driving the system to form rod-like defects.

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.

TIGHT-BINDING MOLECULAR DYNAMICS STUDY OF C60, C116 AND C120

1996 ◽  
Vol 10 (17) ◽  
pp. 831-838
Author(s):  
ZHILIANG CAO ◽  
XUEPING YU ◽  
JIBING XIANG ◽  
PEIZHU DING ◽  
RUSHAN HAN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Simulation ◽  
Ground State ◽  
Tight Binding ◽  
Ground States ◽  
High Symmetry ◽  
Vibrational Modes ◽  
Relative Movement ◽  
Energy Bands ◽  
Low Symmetry

The geometric structures of C 60, C 116 and C 120 in their ground states are obtained by tight-binding dynamic molecular simulation (TBMD). We find that the ground state of C 60 has high symmetry, Ih, but C 116 and C 120 have low symmetry, D2h. The energy bands and vibrational modes of C 116 and C 120 are complex compared with C 60. Some of them can be easily recognized as C 60 derived and are no longer degenerate but very close, and others are produced by the interaction and relative movement between two C 58 or two C 60.

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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