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Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defects

Semigrand Canonical and Kinetic Monte Carlo simulations ...

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dc.contributor.author Sowa, Piotr [USOS62990] pl
dc.contributor.author Biborski, A. pl
dc.contributor.author Abdank-Kozubski, Rafał [SAP11009423] pl
dc.contributor.author Levchenko, E. V. pl
dc.contributor.author Evteev, A. V. pl
dc.contributor.author Belova, I. V. pl
dc.contributor.author Murch, G. E. pl
dc.date.accessioned 2015-05-20T12:40:54Z
dc.date.available 2015-05-20T12:40:54Z
dc.date.issued 2014 pl
dc.identifier.issn 0966-9795 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/7579
dc.language eng pl
dc.rights Dodaję tylko opis bibliograficzny *
dc.rights.uri *
dc.title Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defects pl
dc.type JournalArticle pl
dc.description.physical 40-48 pl
dc.abstract.en Equilibrium atomic configurations and the kinetics of "order–order" and surface segregation processes in B2-ordering stoichiometric A-50 at.%B binary thin films are investigated by means of Semigrand Canonical Monte Carlo (SGCMC) and Kinetic Monte Carlo (KMC) simulations. The (100)-oriented films are modeled with an Ising-type Hamiltonian with previously evaluated pair-interaction energy parameters yielding the effect of "triple-defect disordering". The SGCMC simulations provide equilibrium vacancy concentration and atomic configuration in the films with B-atom termination of both free surfaces achieved at high temperatures by the generation of an antiphase boundary. Despite strong vacancy surface segregation, the thermodynamic activation energy for their formation inside the films is the same as in the bulk material. KMC simulations implemented with the SGCMC-determined equilibrium vacancy concentration reveal very slow relaxation of the films towards equilibrium configuration. The B-termination of the (100) free surfaces is produced by A-atom diffusion inwards into the films mediated by vacancies segregating on surfaces. pl
dc.subject.en thin films and multilayers pl
dc.subject.en phase transformation pl
dc.subject.en order/disorder transformation pl
dc.subject.en point defect pl
dc.subject.en Monte Carlo simulation pl
dc.description.volume 55 pl
dc.description.publication 0,5 pl
dc.identifier.doi 10.1016/j.intermet.2014.07.002 pl
dc.identifier.eissn 1879-0216 pl
dc.title.journal Intermetallics 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:inna_afiliacja; USOS62990:UJ.WFAI; pl
.pointsMNiSW [2014 A]: 30


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