A Molecular Dynamics Study of the Terminal Zr(Ni) Solid Solutions

1995 ◽  
Vol 400 ◽  
Author(s):  
F. Cleri ◽  
G. Mazzone ◽  
V. Rosato
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Solid Solutions ◽  
Tight Binding ◽  
Solid State Reactions ◽  
Binding Potential ◽  
Terminal Portion ◽  
Many Body ◽  
Empirical Phase Diagram ◽  
Dynamics Simulations

AbstractThe Zr terminal portion of the Zr-Ni phase diagram has been evaluated by means of a many-body tight-binding potential. The internal energy curves of the Zr(Ni) solid solutions at T=300 K have been calculated by Molecular Dynamics simulations. These curves exhibit positive values, contrary to former empirical phase diagram calculations. Implications of these results relevant to the problem of amorphization in metallic systems by solid-state reactions are discussed.

Large-Scale Molecular Dynamics Simulations of Interstitial Defect Diffusion in Silicon

2002 ◽  
Vol 731 ◽  
Author(s):  
David A. Richie ◽  
Jeongnim Kim ◽  
Richard Hennig ◽  
Kaden Hazzard ◽  
Steve Barr ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Materials Science ◽  
Tight Binding ◽  
Md Simulations ◽  
Binding Potential ◽  
Interstitial Defect ◽  
Long Time ◽  
Computational Materials ◽  
Dynamics Simulations

AbstractThe simulation of defect dynamics and evolution is a technologicaly relevant challenge for computational materials science. The diffusion of small defects in silicon unfolds as a sequence of structural transitions. The relative infrequency of transition events requires simulation over extremely long time scales. We simulate the diffusion of small interstitial clusters (I1, I2, I3) for a range of temperatures using large-scale molecular dynamics (MD) simulations with a realistic tight-binding potential. A total of 0.25 μ sec of simulation time is accumulated for the study. A novel real-time multiresolution analysis (RTMRA) technique extracts stable structures directly from the dynamics without structural relaxation. The discovered structures are relaxed to confirm their stability.

Deformation and Fracture of Metallic Nanowires

2016 ◽  
Vol 258 ◽  
pp. 277-280 ◽  
Author(s):  
Mohamed Mahmud Aish ◽  
Mikhail D. Starostenkov
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Three Dimensional ◽  
Dynamics Simulation ◽  
Metallic Nanowires ◽  
Many Body ◽  
Binding Model ◽  
Deformation And Fracture ◽  
Dynamics Simulations

A many-body interatomic potential for metallic nanowires within the second-moment approximation of the tight-binding model (the Cleri-Rosato potential) was employed to carry out three dimensional molecular dynamics simulations. Molecular dynamics simulation results for metallic nanowires at various temperature are presented. The stress–time and stress length curves for nanowires are simulated. The breaking and yield stress of nanowires are dependent on the Volume and temperature. The necking, Plastic deformation, slipping domain, twins, clusters, microspores and break-up phenomena of nanowire are demonstrated. Stress decreases with increasing nanowire volume and temperature. The final breaking position occurs at the central part of the nanowire when it is short, as the nanowire length increases the breaking position gradually shifts to the ends.

Oxygen diffusion in ThO2–CeO2 and ThO2–UO2 solid solutions from atomistic calculations

2016 ◽  
Vol 18 (22) ◽  
pp. 15019-15024 ◽  
Author(s):  
Dilpuneet S. Aidhy
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Solid Solutions ◽  
Oxygen Diffusion ◽  
Pair Potential ◽  
Oxygen Diffusivity ◽  
Atomistic Calculations ◽  
Dynamics Simulations

We elucidate oxygen diffusivity in ThO2–CeO2 and ThO2–UO2 solid solutions across their whole concentration ranges in the phase diagram using static pair-potential calculations and molecular dynamics simulations.

Investigation on the Crystalline Process of Co-Cu Nanoparticle during the Annealing

2007 ◽  
Vol 121-123 ◽  
pp. 163-166
Author(s):  
Shih Jye Sun ◽  
Shin Pon Ju ◽  
Yu Chieh Lo ◽  
Jenn Sen Lin
Keyword(s):  
Tight Binding ◽  
Annealing Process ◽  
Correction Function ◽  
Binding Potential ◽  
Cu Nanoparticles ◽  
Many Body ◽  
Melting Points ◽  
Angle Correction ◽  
Atomic Interactions ◽  
Dynamics Simulations

This study uses molecular dynamics simulations to investigate the crystalline process of Co-Cu nanoparticles of high and low Co concentrations (5 and 25 %) during the annealing process. The modified many-body tight binding potential is adopted to accurately model the Cu-Cu, Co-Co, and Co-Cu pair inter-atomic interactions. The structural transformations at the upper and lower melting points are observed by the radial distribution function (RDF) and the angle correction function (ACF).

Interpretation of the Infrared Spectra of β-FeSi2 by Molecular Dynamics Simulations

1995 ◽  
Vol 402 ◽  
Author(s):  
Leo Miglio ◽  
Valeria Meregalli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Infrared Spectra ◽  
Vibrational Spectra ◽  
Tight Binding ◽  
Binding Potential ◽  
Anisotropic Behaviour ◽  
Dynamics Simulations

AbstractWe report the vibrational spectra of β-FeSi2 calculated by molecular dynamics simulations with a tight binding potential and provide a quantitative confirmation of the anisotropic behaviour found by new Infrared (IR) measurements for small monocrystals This analysis allows for the interpretation of more complex IR results previously found for epitaxial samples.

Structural Trends in Amorphous Carbon

1997 ◽  
Vol 498 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Relative Concentration ◽  
Tight Binding ◽  
Binding Potential ◽  
Low Density ◽  
Liquid Carbon ◽  
Wide Range ◽  
Simulation Results ◽  
Dynamics Simulations

ABSTRACTAmorphous carbon (a-C) structures over a wide range of densities are generated by tight-binding molecular dynamics simulations using the recently developed environment-dependent carbon tight-binding potential. Our simulation results show that the relative concentration of the sp2 and sp3 bondings in the a-C samples changes systematically with the density of the samples. The a-C networks obtained by quenching the low density liquids consist of mostly three-fold coordinated atoms while the diamond-like tetrahedral a-C can be generated by quenching the high density (about 3.0g/cm3) liquid carbon.

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...

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Mechanisms and kinetics of initial pyrolysis and combustion reactions of 1,1-diamino-2,2-dinitroethylene from density functional tight-binding molecular dynamics simulations

2019 ◽  
Vol 97 (11) ◽  
pp. 795-804 ◽  
Author(s):  
Dong Xiang ◽  
Weihua Zhu
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Density Functional ◽  
Tight Binding ◽  
Combustion Process ◽  
Exponential Factor ◽  
Three Stages ◽  
Dynamics Simulations ◽  
Combustion Processes ◽  
Kinetics Of

The density functional tight-binding molecular dynamics approach was used to study the mechanisms and kinetics of initial pyrolysis and combustion reactions of isolated and multi-molecular FOX-7. Based on the thermal cleavage of bridge bonds, the pyrolysis process of FOX-7 can be divided into three stages. However, the combustion process can be divided into five decomposition stages, which is much more complex than the pyrolysis reactions. The vibrations in the mean temperature contain nodes signifying the formation of new products and thereby the transitions between the various stages in the pyrolysis and combustion processes. Activation energy and pre-exponential factor for the pyrolysis and combustion reactions of FOX-7 were obtained from the kinetic analysis. It is found that the activation energy of its pyrolysis and combustion reactions are very low, making both take place fast. Our simulations provide the first atomic-level look at the full dynamics of the complicated pyrolysis and combustion process of FOX-7.

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