Fluorine clustering and diffusion in silicon: Ab initio calculations and kinetic Monte Carlo model

2010 ◽  
Vol 28 (1) ◽  
pp. C1G1-C1G6 ◽  
Author(s):  
Kilian Vollenweider ◽  
Beat Sahli ◽  
Nikolas Zographos ◽  
Christoph Zechner
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
And Diffusion

Mechanisms of Diffusion and Dissociation of E-Centers in Silicon

2005 ◽  
Vol 237-240 ◽  
pp. 1129-1134
Author(s):  
Mariya G. Ganchenkova ◽  
V.A. Borodin ◽  
Risto M. Nieminen
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Binding Energies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Charge States

In this paper we discuss possible mechanisms of PV annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V pair at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility of the complex is simulated by LKMC with event probabilities calculated based on the energies from ab-initio calculations. .

Kinetic Monte Carlo simulations of C diffusion on β-SiC(111) based on ab initio calculations

2005 ◽  
Vol 169 (1-3) ◽  
pp. 50-53 ◽  
Author(s):  
M.C. Righi ◽  
C.A. Pignedoli ◽  
R. Di Felice ◽  
C.M. Bertoni ◽  
A. Catellani
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Kinetic Monte Carlo Simulations

Multiscale Modeling of Helium-Vacancy Cluster Nucleation under Irradiation: A Kinetic Monte-Carlo Approach

2009 ◽  
Vol 1215 ◽  
Author(s):  
Tomoaki Suzudo ◽  
Masatake Yamaguchi ◽  
Hideo Kaburaki ◽  
Ken-ichi Ebihara
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Point Defects ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Vacancy Cluster ◽  
Austenitic Steels ◽  
Vacancy Clusters ◽  
Dissociation Energies ◽  
Object Kinetic Monte Carlo

AbstractWe applied ab initio calculation and an object kinetic Monte Carlo modeling to the study of He-vacancy cluster nucleation under irradiation in bcc and fcc Fe, which are surrogate materials for ferritic/martensitic and austenitic steels, respectively. The ab initio calculations provided parameters for the object kinetic Monte Carlo model, such as the migration energies of point defects and the dissociation energies of He and vacancy to He-vacancy clusters. We specially focused on the simulation of high He/dpa irradiation such as He-implantation into the materials and tracked the nucleation of clusters and the fate of point defects such as SIAs, vacancies, and He atoms. We found no major difference of He-vacancy cluster nucleation between bcc and fcc Fe when we ignore the intracascade clustering even if the migration energies of point defects are significantly different between the two crystals.

LATTICE KINETIC MONTE CARLO SIMULATION OF Y–Ti–O NANOCLUSTER FORMATION IN BCC Fe

2011 ◽  
Vol 10 (04n05) ◽  
pp. 973-977 ◽  
Author(s):  
P. JEGADEESAN ◽  
D. MURALI ◽  
B. K. PANIGRAHI ◽  
M. C. VALSAKUMAR ◽  
C. S. SUNDAR
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Experimental Results ◽  
Size Distributions ◽  
Energy Parameters ◽  
Kinetics Of Formation ◽  
Kinetics Of

We have employed Lattice Kinetic Monte Carlo (LKMC) technique to understand the kinetics of formation, as well as the spatial and size distributions of oxide nanoclusters in bcc Fe . The basic energy parameters for the LKMC were obtained from ab initio calculations. At 1050 K, we observed formation of ~ 2 nm nanoclusters highly enriched with Y and O . Ti is found to refine the size of nanoclusters, which is in accord with available experimental results.

Ab initio derived kinetic Monte Carlo model ofH2sdesorption from Si(100)-2×1

1997 ◽  
Vol 55 (7) ◽  
pp. 4649-4658 ◽  
Author(s):  
Michelle R. Radeke ◽  
Emily A. Carter
Keyword(s):  
Monte Carlo ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model
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