STOCHASTIC MOLECULAR DYNAMICS OF FORMATION OF POROSITY NANOSTRUCTURES AND CONDENSATION CLUSTERS

2020 ◽  
Author(s):  
G. I. Zmievskaya ◽  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Kinetic Theory ◽  
Discharge Plasma ◽  
Vapor Condensation ◽  
Inert Gas ◽  
Initial Stage

Computer simulation of porosity nucleation during implantation of inert gas ions and vapor condensation in a discharge plasma is based on the equations of the kinetic theory of the initial stage of the phase transition - fluctuation nucleation.

Silicon Carbide Solid-Phase Epitaxy on a Microporous Substratum

2012 ◽  
Vol 326-328 ◽  
pp. 243-248 ◽  
Author(s):  
Galina I. Zmievskaya ◽  
Anna L. Bondareva ◽  
V.V. Savchenko ◽  
Tatiana V. Levchenko
Keyword(s):  
Phase Transition ◽  
Computer Simulation ◽  
Silicon Carbide ◽  
Solid State ◽  
Stochastic Model ◽  
Solid Phase ◽  
Inert Gas ◽  
Self Organization ◽  
Solid Phase Epitaxy ◽  
Initial Stage

The action flux of ions of inert gas on the substratum Si (100) leads to porosity into the crystal lattice and self-organization of these defects. The kinetic stochastic model of the phase transition at the initial stage is applied to find distributions of defects in sizes and on their coordinates in the layers. The accumulation of stress is determined by computer simulation. Layers of pores and cracks precede to solid state epitaxy of silicon carbide.

scholarly journals Molecular Dynamics of the Phase Transition in Compressible Ammonium Chloride

1984 ◽  
Vol 37 (6) ◽  
pp. 667
Author(s):  
Sadhana Pandey ◽  
SK Trikha
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
High Pressure ◽  
Raman Spectrum ◽  
Ammonium Chloride ◽  
Dynamical Behaviour ◽  
Lennard Jones ◽  
Nearest Neighbours ◽  
Computer Simulation Technique

The effects of pressure on the dynamical behaviour of an NH: ion near the A transition under the influence of its nearest neighbours in ammonium chloride have been studied by using the computer simulation technique. The Lennard Jones (6-12) potential is used as the representative interaction between NH: and Cl-. The present calculations reveal a decrease in entropy of the system with increasing pressure. The libration frequency of the NH: ion is estimated to be approximately 170, 182 and 210 cm -1 at pressures of 1 atm, 3 and 10 kbar respectively, in agreement with the Raman spectrum study of NH4CI at high pressure (Ebisuzaki and Nicol 1969).

Radiation Damaging of 3C-SiC Lattice: Computer Simulation of Brownian Motion of Non-Point Defects

2014 ◽  
Vol 353 ◽  
pp. 148-152 ◽  
Author(s):  
Galina I. Zmievskaya ◽  
A.L. Bondareva ◽  
Vl.V. Savchenko
Keyword(s):  
Phase Transition ◽  
Computer Simulation ◽  
Brownian Motion ◽  
Kinetic Equations ◽  
Computer Experiments ◽  
High Energy ◽  
Thin Layers ◽  
Elastic Stresses ◽  
Initial Stage ◽  
Elastic Forces

The formation of porosity in thin layers of coating under its processing using the flux of high energyXe++is happen under the physical processes of nucleation of gaseous defects. The process is described by kinetic equations of Kolmogorov-Feller and Einstein-Smolukhovskii. The initial stage of the phase transition is considered as the superposition of two random processes: clustering of defects and their brownian motion. In the paper, we showthat a damaging phenomenon in layers can be predicted by means of computer experiments. The kinetic distribution function (DF) of defects depends on sizes and depth their penetration into materials under irradiation. Computer simulation of DF allows analysing the porosity and elastic stresses in bilayer caused byXe++blistering. The structures of defects are accumulated inSiClayer due to phase transition as well as a result the action perturbation of elastic forces in thin layers.

Numerical Methods for the Kinetic Theory of Fluids

2018 ◽  
Author(s):  
Sauro Succi
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Numerical Methods ◽  
Kinetic Theory ◽  
Computational Efficiency ◽  
Lattice Boltzmann ◽  
Direct Simulation Monte Carlo ◽  
Particle Methods ◽  
Direct Simulation ◽  
Simulation Monte Carlo

This chapter provides a bird’s eye view of the main numerical particle methods used in the kinetic theory of fluids, the main purpose being of locating Lattice Boltzmann in the broader context of computational kinetic theory. The leading numerical methods for dense and rarified fluids are Molecular Dynamics (MD) and Direct Simulation Monte Carlo (DSMC), respectively. These methods date of the mid 50s and 60s, respectively, and, ever since, they have undergone a series of impressive developments and refinements which have turned them in major tools of investigation, discovery and design. However, they are both very demanding on computational grounds, which motivates a ceaseless demand for new and improved variants aimed at enhancing their computational efficiency without losing physical fidelity and vice versa, enhance their physical fidelity without compromising computational viability.

Molecular Dynamics Study in the Vicinity of Ferroelastic—Paraelastic Phase Transition of [(NH4)1 −xRbx]3H(SO4)2

2006 ◽  
Vol 334 (1) ◽  
pp. 223-232 ◽  
Author(s):  
M. Połomska ◽  
J. Wolak ◽  
L. F. Kirpichnikova
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics
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