Ab-initio calculations combined with Monte Carlo simulation of the physical properties of Fe3S4 compound

2021 ◽  
pp. 111233
Author(s):  
S. Benyoussef ◽  
R. Essajai ◽  
Y. ElAmraoui ◽  
A. Mzerd ◽  
M. Fahoom ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Physical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

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

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.

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