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- Title
LATTICE KINETIC MONTE CARLO SIMULATION OF Y-Ti-O NANOCLUSTER FORMATION IN BCC Fe.
- Authors
JEGADEESAN, P.; MURALI, D.; PANIGRAHI, B. K.; VALSAKUMAR, M. C.; SUNDAR, C. S.
- Abstract
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.
- Subjects
CRYSTAL lattices; CHEMICAL kinetics; MONTE Carlo method; IRON; SIMULATION methods &; models; METAL clusters; PARTICLE size distribution; METALLIC oxides
- Publication
International Journal of Nanoscience, 2011, Vol 10, Issue 4/5, p973
- ISSN
0219-581X
- Publication type
Article
- DOI
10.1142/S0219581X11008691