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.

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. .

Ab initio investigation of supported Au–Mn nanowires

2017 ◽  
Vol 31 (13) ◽  
pp. 1750142 ◽  
Author(s):  
K. M. Tsysar ◽  
S. V. Kolesnikov ◽  
I. I. Sitnikov ◽  
A. M. Saletsky
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Critical Temperature ◽  
Size Effect ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Magnetic Moments ◽  
Ab Initio Study ◽  
Kinetic Monte Carlo Simulation ◽  
Strong Size Effect

We present an ab initio study of surface supported Au–Mn nanowires. Three different substrates are discussed: Cu(110), stepped Cu(111) and Si(001) surface. The emergence of stable antiferromagnetic (AFM) solutions in Au–Mn nanowires was found in all three cases. We found the nonzero magnetic moments of Mn atoms, however, the bulk of manganese is paramagnetic. The critical temperature of the Au–Mn wires is calculated by means of kinetic Monte Carlo simulation. The strong size-effect of the critical temperature is demonstrated.

Hydration of the hydroxide ion: Ab initio calculations and monte carlo simulation

1988 ◽  
Vol 149 (2) ◽  
pp. 201-205 ◽  
Author(s):  
G. Andaloro ◽  
M.A. Palazzo ◽  
M. Migliore ◽  
S.L. Fornili
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydroxide Ion

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
Sign in / Sign up

Export Citation Format

Share Document