Effect of the stress field of an edge dislocation on carbon diffusion inα-iron: Coupling molecular statics and atomistic kinetic Monte Carlo

2010 ◽  
Vol 82 (5) ◽  
Author(s):  
R. G. A. Veiga ◽  
M. Perez ◽  
C. S. Becquart ◽  
C. Domain ◽  
S. Garruchet
Keyword(s):  
Monte Carlo ◽  
Stress Field ◽  
Edge Dislocation ◽  
Kinetic Monte Carlo ◽  
Carbon Diffusion ◽  
Molecular Statics

The Effect of Carbon/Self-Interstitial Clusters on Carbon Diffusion in Silicon Modeled by Kinetic Monte Carlo Simulations

2000 ◽  
Vol 610 ◽  
Author(s):  
R. Pinachoa ◽  
M. Jaraíz ◽  
H. J. Gossmann ◽  
G. H. Gilmer ◽  
J. L. Benton ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Carbon Diffusion ◽  
Interstitial Concentration ◽  
Carbon Structures ◽  
Kinetic Monte Carlo Simulations ◽  
Equilibrium Concentrations ◽  
Low Solubility ◽  
Carbon Concentrations ◽  
Diffusion Profiles

AbstractA new model for carbon diffusion in silicon that explains carbon diffusion during annealing at 850°C and 900°C in superlattice carbon structures grown by MBE is implemented using the Monte Carlo atomistic simulator DADOS. Carbon concentrations in the delta layers are 2×1020 cm−3, exceeding by far the solid solubility. The simple kick-out mechanism which incorporates the well established values of the product of diffusivity and equilibrium concentrations of intrinsic point defects and in-diffusion experiments of carbon in silicon does not explain the observed C diffusion profiles. A more detailed analysis of the experiments shows that, in order to fit them, a more unstable Ci is required. Therefore, we include the formation of clusters in the simulations. The formation of carbon/Si self-interstitial clusters promotes the premature break-up of Ci and the increase of the Si self-interstitial concentration in the carbon rich regions and, consequently, provides a better fit to the experiments. The low solubility of carbon in silicon at the annealing temperatures explains why these clusters are formed, even under conditions where the self-interstitial concentration is below the equilibrium value.

Unstable Motion of an Edge Dislocation in a Solute Atom Atmosphere Studied by Kinetic Monte Carlo Simulations

2000 ◽  
Vol 653 ◽  
Author(s):  
X. M. Gu ◽  
Y. Q. Sun
Keyword(s):  
Monte Carlo ◽  
Strain Rate ◽  
Edge Dislocation ◽  
Kinetic Monte Carlo ◽  
Constant Strain Rate ◽  
Rate Sensitivity ◽  
Model Material ◽  
Positive Dependence ◽  
Collective Behaviors ◽  
Basic Features

AbstractThe discontinuous yielding of a model material, which contains an edge dislocation moving in the atmosphere of solute atoms, is studied by Kinetic Monte Carlo (KMC) simulations. The stress-strain curves for a constant strain rate were obtained at different temperatures. The dislocation moves discontinuously, producing three types of serrated yielding behavior at intermediate temperatures for different imposed strain rates. Positive dependence of flow stress on temperature and negative strain rate sensitivity were observed in the regime of discontinuous motion. The present model, though highly simplified and not taking into account the collective behaviors of dislocations in real materials, does exhibit some of the basic features observed in experiments.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth

AIP Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 045306
Author(s):  
Georg Daniel Förster ◽  
Thomas D. Swinburne ◽  
Hua Jiang ◽  
Esko Kauppinen ◽  
Christophe Bichara
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth ◽  
Grand Canonical

scholarly journals A Novel Kinetic Modeling Framework for the Polycondensation of Sugars Using Monte Carlo and the Method of Moments

Processes ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 745
Author(s):  
Dimitrios Meimaroglou ◽  
Sandrine Hoppe ◽  
Baptiste Boit
Keyword(s):  
Monte Carlo ◽  
Kinetic Modeling ◽  
Method Of Moments ◽  
Kinetic Monte Carlo ◽  
Kinetic Scheme ◽  
Modeling Framework ◽  
Industrial Sectors ◽  
The Monte Carlo Method ◽  
Reacting Systems ◽  
High Degree

The kinetics of the hydrolysis and polycondensation reactions of saccharides have made the subject of numerous studies, due to their importance in several industrial sectors. The present work, presents a novel kinetic modeling framework that is specifically well-suited to reacting systems under strict moisture control that favor the polycondensation reactions towards the formation of high-degree polysaccharides. The proposed model is based on an extended and generalized kinetic scheme, including also the presence of polyols, and is formulated using two different numerical approaches, namely a deterministic one in terms of the method of moments and a stochastic kinetic Monte Carlo approach. Accordingly, the most significant advantages and drawbacks of each technique are clearly demonstrated and the most fitted one (i.e., the Monte Carlo method) is implemented for the modeling of the system under different conditions, for which experimental data were available. Through these comparisons it is shown that the model can successfully follow the evolution of the reactions up to the formation of polysaccharides of very high degrees of polymerization.

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