Repozytorium Uniwersytetu Jagiellońskiego

Self-diffusion and ‘order-order’ kinetics in B2-ordering AB binary systems with a tendency for triple-defect formation : Monte Carlo simulation

Self-diffusion and ‘order-order’ kinetics in B2-ordering ...

Metadane (Dublin Core) Sowa, Piotr [USOS62990] pl Abdank-Kozubski, Rafał [SAP11009423] pl Biborski, Andrzej pl Levchenko, Elena V. pl Evteev, Alexander V. pl Belova, Irina V. pl Murch, Graeme E. pl Pierron-Bohnes, V. pl 2015-05-21T13:49:19Z 2015-05-21T13:49:19Z 2013 pl
dc.identifier.issn 1478-6435 pl
dc.language eng pl
dc.rights Dodaję tylko opis bibliograficzny *
dc.rights.uri *
dc.title Self-diffusion and ‘order-order’ kinetics in B2-ordering AB binary systems with a tendency for triple-defect formation : Monte Carlo simulation pl
dc.type JournalArticle pl
dc.description.physical 1987-1998 pl
dc.abstract.en 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. pl
dc.subject.en ordered intermetallics pl
dc.subject.en kinetics pl
dc.subject.en vacancies pl
dc.subject.en diffusion pl
dc.description.volume 93 pl
dc.description.number 16 pl
dc.description.publication 1 pl
dc.identifier.doi 10.1080/14786435.2012.742591 pl
dc.identifier.eissn 1478-6443 pl
dc.title.journal Philosophical Magazine pl
dc.title.volume Special issue: Proceedings of International workshop DIFFUSION, STRESS, SEGREGATION + REACTIONS-2012, Cherkasy, Ukraine – selected papers pl
dc.language.container eng pl
dc.affiliation Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego pl
dc.subtype Article pl
dc.rights.original bez licencji pl
dc.pbn.affiliation USOS58074:UJ.WFAI; USOS62990:UJ.WFAI; pl
.pointsMNiSW [2013 A]: 30

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