Reply to “Comment on ‘Monte Carlo simulations for a Lotka-type model with reactant surface diffusion and interactions’ ”

2002 ◽  
Vol 65 (3) ◽  
Author(s):  
V.N. Kuzovkov ◽  
G. Zvejnieks
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Diffusion ◽  
Type Model

Triple-Defect B2 Binary Intermetallics: Bragg-Williams Solution and Monte Carlo Simulations

2009 ◽  
Vol 289-292 ◽  
pp. 361-368 ◽  
Author(s):  
Andrzej Biborski ◽  
L. Zosiak ◽  
Rafal Abdank-Kozubski
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Vacancy Concentration ◽  
A Priori ◽  
Equilibrium Concentration ◽  
Pair Interaction ◽  
Type Model ◽  
Interaction Energies ◽  
Atomic Pair ◽  
Antisite Defects

Surprisingly low rate of “order-order” kinetics in stoichiometric NiAl intermetallic known of very high vacancy concentration suggested a specific triple-defect mechanism of ordering/disordering in this system [1]. This mechanism implies a correlation between the concentrations of antisite defects and vacancies; the latters being trapped in triple defects and thus, inactive as atomic migration agents. The process was modelled by means of Monte Carlo (MC) simulations recognised as a powerful tool for such tasks [2], but requiring now the implementation of thermal vacancy thermodynamics. Temperature dependence of vacancy concentration in an AB B2 binary system was determined within an Ising-type model solved first in Bragg-Williams approximation [3] and then by means of MC simulation of a Grandcanonical Ensemble. Without any a priori assumptions concerning the formation of particular types of point defects the model yielded temperature domains where the concentrations of antisite defects and vacancies were proportional. The effect associated with the formation of triple defects appeared for specific values of atomic pair-interaction energies. Moreover, non-stoichiometric A-B systems with the same atomic pair-interaction energies showed the existence of constitutional vacancies at low temperatures. Monte Carlo simulations of “order-order” (disordering) kinetics in B2 AB systems modelled with triple-defect-promoting atomic pair-interaction energies were run with temperature-dependent concentra-tion (i.e. number) of vacancies given by the above model. The simulated relaxations showed two stages: (i) rapid formation of triple defects engaging almost all vacancies present in the system, (ii) very slow process of further generation of antisite defects until the equilibrium concentration was reached. The result reproduced very well the experimental observations [1].

Chemical surface diffusion analysis by the time evolution of density profiles. The Monte Carlo simulations

Vacuum ◽  
2001 ◽  
Vol 63 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
M.A Załuska-Kotur ◽  
A Łusakowski ◽  
S Krukowski ◽  
Z Romanowski ◽  
Ł.A Turski
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Diffusion ◽  
Time Evolution ◽  
Density Profiles ◽  
Chemical Surface ◽  
Diffusion Analysis

Size-Induced Freezing Effect in Monte-Carlo Simulations of Phase Separation Kinetics in Nanoparticles

2008 ◽  
Vol 277 ◽  
pp. 167-175 ◽  
Author(s):  
A.S. Shirinyan ◽  
D.V. Lubyanskyy
Keyword(s):  
Monte Carlo ◽  
Phase Separation ◽  
Monte Carlo Simulations ◽  
Monte Carlo Sampling ◽  
Type Model ◽  
Two Dimensional ◽  
Vacancy Mechanism ◽  
Phase Separation Kinetics ◽  
Kinetics Of ◽  
Separation Kinetics

The separation kinetics in a binary nanoparticle is studied by means of two-dimensional Monte-Carlo sampling and Ising-type model, where the species exchange positions due to vacancy mechanism. The model is developed in case of a free nanoparticle with a coating shell. The kinetics is shown to depend on the size of a nanosystem. We demonstrate a distinct size-induced freezing effect on kinetics of separation.

Monte Carlo simulations of surface diffusion at high coverages

1992 ◽  
Vol 96 (9) ◽  
pp. 7144-7154 ◽  
Author(s):  
D. Rostkier‐Edelstein ◽  
S. Efrima
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Diffusion

ADSORPTION-INDUCED SURFACE RECONSTRUCTION PROCESSES: THE INFLUENCE ON THE ADSORPTION–DESORPTION KINETICS AND THE MOBILITY OF ADSORBED ATOMS

1999 ◽  
Vol 06 (03n04) ◽  
pp. 323-340 ◽  
Author(s):  
F. NIETO ◽  
A. A. TARASENKO ◽  
V. PEREYRA ◽  
C. UEBING
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Diffusion ◽  
Surface Reconstruction ◽  
Diffusion Coefficients ◽  
Lattice Gas ◽  
Kinetic Monte Carlo ◽  
Desorption Kinetics ◽  
Disorder Phase Transition ◽  
Adsorption Desorption

In this paper we study the influence of adsorption-induced surface reconstruction on both the adsorption–desorption kinetics and the surface diffusion of adsorbed particles. The reconstruction is regarded as an order–disorder phase transition, which is described in the framework of the lattice gas formalism by the two-position (2P) model. Adsorption is studied by kinetic Monte Carlo simulations while surface diffusion coefficients are evaluated by using the classical Monte Carlo modeling. Utilizing Monte Carlo simulations we characterize how the behavior of the chemical (D), the jump (DJ) and the tracer (D*) diffusion coefficients depend on the different ordered phases predicted by the model.

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