On the Use of the Reverse Monte Carlo Technique to Generate Amorphous Carbon Structures

1998 ◽  
Vol 09 (07) ◽  
pp. 917-926 ◽  
Author(s):  
Vittorio Rosato ◽  
Juan C. Lascovich ◽  
Antonino Santoni ◽  
Luciano Colombo
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Amorphous Carbon ◽  
Radial Distribution ◽  
Tight Binding ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Reverse Monte Carlo ◽  
Atomic Structures ◽  
Dynamics Simulations

The reverse Monte Carlo (RMC) technique has been used to generate atomic structures of amorphous carbon based on the radial distribution functions and the fraction of differently coordinated sites measured on experimental samples. The resulting structures have been subsequently relaxed via a Tight Binding Molecular Dynamics simulation (TBMD). The radial distribution function, the energy and the fraction of 2-, 3- and 4-fold coordinated sites, evaluated on the relaxed structures, have been compared to those calculated for atomic systems generated on the basis of the "conventional" numerical melt-quench technique. We thus suggest the possibility of using RMC modeling as a useful and convenient tool for generating amorphous structures to be used as initial configurations in Molecular Dynamics simulations.

Atomic Motion in Amorphous Ni81B19 Studied by Reverse Monte Carlo and Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
Barend J. Thijsse ◽  
Leon Van Ee ◽  
Jilt Sietsma
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Monte Carlo Method ◽  
Dynamics Simulation ◽  
Atomic Motion ◽  
Reverse Monte Carlo ◽  
Dynamics Simulations ◽  
Reverse Monte Carlo Method

ABSTRACTMolecular dynamics simulations of glassy Ni81B19, starting with a configuration obtained by the Reverse Monte Carlo Method, indicate a calorimetrie glass transition at 960 K and point to a significant change in the atomic dynamics between 960 and 1200 K. Above this range, normal liquid-like behavior is found; at lower temperatures, we find a residual diffusivity and cooperative atomic Motion. Atomic jumps are processes smeared out in time and space over continuous rather than discrete scales.

Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon

1992 ◽  
Vol 291 ◽  
Author(s):  
C. Z. Wang ◽  
K. M. Ho ◽  
C. T. Chan
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Carbon ◽  
Simulation Study ◽  
Tight Binding ◽  
Sufficient Accuracy ◽  
Complex Carbon ◽  
Dynamics Simulations

ABSTRACTTight-binding molecular-dynamics simulations are performed to study the structure of liquid and amorphous carbon. Comparisons of our results with ab initiomolecular dynamics (Car-Parrinello) results and experimental data show that the scheme has sufficient accuracy and efficiency for realistic simulation study of the structural properties of complex carbon systems.

Crystal structural and diffusion property in titanium carbides: A molecular dynamics study

2016 ◽  
Vol 30 (26) ◽  
pp. 1650334 ◽  
Author(s):  
Yanan Lv ◽  
Weimin Gao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Concentration ◽  
Carbon Diffusion ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Structure Variation ◽  
Atomic Structures ◽  
Text Structures ◽  
Atomic Exchange ◽  
Titanium Carbides

Titanium carbides were studied via molecular dynamics simulation to characterize TiC[Formula: see text] structures with respect to the carbon diffusion properties in this study. The effect of carbon concentration on atomic structures of titanium carbides was investigated through discussing the structure variation and the radial distribution functions of carbon atoms in titanium carbides. The carbon diffusion in titanium carbides was also analyzed, focusing on the dependence on carbon concentration and carbide structure. Carbon diffusivity with different carbon concentrations was determined by molecular dynamics (MD) calculations and compared with the available experimental data. The simulation results showed an atomic exchange mechanism for carbon diffusion in titanium carbide.

Molecular Dynamics Simulations of Structures of Amorphous Carbon Films via Deposition

2011 ◽  
Vol 194-196 ◽  
pp. 2220-2224
Author(s):  
Hui Qing Lan ◽  
Zheng Ling Kang
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Carbon ◽  
Growth Dynamics ◽  
Carbon Films ◽  
Film Structure ◽  
Dynamics Simulation ◽  
Carbon Ions ◽  
Amorphous Carbon Films ◽  
Dynamics Simulations ◽  
The Impact

The growth of amorphous carbon films via deposition is investigated using molecular dynamics simulation with a modified Tersoff potential. The impact energy of carbon atoms ranges from 1 to 50 eV and the temperature of the diamond substrate is 300 K. The effects of the incident energy on the growth dynamics and film structure are studied in a detail. Simulation results show that the mobility of surface atoms in the cascade region is enhanced by impacting energetic carbon ions, especially at moderate energy, which favors the growth of denser and smoother films with better adhesion to the substrate. Our results agree qualitatively with the experimental observation.

Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1342-1344 ◽  
Author(s):  
W. Drabowicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Radial Distribution ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions ◽  
Frequency Spectra ◽  
Autocorrelation Functions ◽  
Dynamical Properties

AbstractA molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution functions, translational and rotational autocorrelation functions and their associated frequency spectra.

Molecular Dynamics Simulations of Low Energy Displacement Cascades in Silicon.

1988 ◽  
Vol 128 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Crystal ◽  
Simulation Method ◽  
Low Energy ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Displacement Cascades ◽  
Dynamics Simulations

ABSTRACTDisplacement cascades formed in a silicon crystal by As+ and Si+ ions with energy in the range 50–500 eV are constructed with a molecular dynamics and a Monte Carlo simulation method. Conspicuous spike effects are observed with the molecular dynamics simulation.

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