- Title
- Self-diffusion and order-order kinetics in B2-ordering AB binary systems with a tendency for triple-defect formation: Monte Carlo simulation
- Creator
- Sowa, P.; Kozubski, R.; Biborski, A.; Levchenko, E. V.; Evteev, A. V.; Belova, I. V.; Murch, G. E.; Pierron-Bohnes, V.
- Relation
- Philosophical Magazine Vol. 93, Issue 16, p. 1987-1998
- Publisher Link
- http://dx.doi.org/10.1080/14786435.2012.742591
- Publisher
- Taylor & Francis
- Resource Type
- journal article
- Date
- 2013
- Description
- Self-diffusion of component atoms and order-order relaxations in a B2-ordering binary system AB showing a tendency for triple-defect formation were consistently simulated by means of two Monte Carlo techniques. In view of a strict correlation between antisite-defect and vacancy concentrations the Kinetic Monte Carlo (KMC) simulations were implemented with a temperature-dependent vacancy concentration determined by means of Semi-Grand Canonical Monte Carlo (SGCMC) simulations. The Ising model of the system was completed with local-configuration-dependent saddle-point energy parameters related to vacancy mediated atomic jumps. The simulations elucidated the atomistic origin of the experimentally observed low rate of order-order relaxations in NiAl, as well as reproduced the experimental relation between the activation energies for order-order kinetics and Ni self-diffusion in NiAl. Higher value of the deduced activation energy for atomic migration with respect to the effective energy barriers related to individual atomic jumps indicated their high correlation.
- Subject
- ordered intermetallics; kinetics; vacancies; diffusion
- Identifier
- http://hdl.handle.net/1959.13/1299476
- Identifier
- uon:19884
- Identifier
- ISSN:1478-6435
- Language
- eng
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