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

2014
journal article
article
1
cris.lastimport.wos2024-04-09T22:54:04Z
dc.abstract.enEquilibrium 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.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorSowa, Piotr - 116431 pl
dc.contributor.authorBiborski, A.pl
dc.contributor.authorAbdank-Kozubski, Rafał - 102263 pl
dc.contributor.authorLevchenko, E. V.pl
dc.contributor.authorEvteev, A. V.pl
dc.contributor.authorBelova, I. V.pl
dc.contributor.authorMurch, G. E.pl
dc.date.accessioned2015-05-20T12:40:54Z
dc.date.available2015-05-20T12:40:54Z
dc.date.issued2014pl
dc.description.admin[AU] Biborski, Andrzej [USOS58074]
dc.description.physical40-48pl
dc.description.publication0,5pl
dc.description.volume55pl
dc.identifier.doi10.1016/j.intermet.2014.07.002pl
dc.identifier.eissn1879-0216pl
dc.identifier.issn0966-9795pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/7579
dc.languageengpl
dc.language.containerengpl
dc.rightsDodaję tylko opis bibliograficzny*
dc.rights.licenceBez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enthin films and multilayerspl
dc.subject.enphase transformationpl
dc.subject.enorder/disorder transformationpl
dc.subject.enpoint defectpl
dc.subject.enMonte Carlo simulationpl
dc.subtypeArticlepl
dc.titleSemigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defectspl
dc.title.journalIntermetallicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T22:54:04Z
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Sowa, Piotr - 116431
dc.contributor.authorpl
Biborski, A.
dc.contributor.authorpl
Abdank-Kozubski, Rafał - 102263
dc.contributor.authorpl
Levchenko, E. V.
dc.contributor.authorpl
Evteev, A. V.
dc.contributor.authorpl
Belova, I. V.
dc.contributor.authorpl
Murch, G. E.
dc.date.accessioned
2015-05-20T12:40:54Z
dc.date.available
2015-05-20T12:40:54Z
dc.date.issuedpl
2014
dc.description.admin
[AU] Biborski, Andrzej [USOS58074]
dc.description.physicalpl
40-48
dc.description.publicationpl
0,5
dc.description.volumepl
55
dc.identifier.doipl
10.1016/j.intermet.2014.07.002
dc.identifier.eissnpl
1879-0216
dc.identifier.issnpl
0966-9795
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/7579
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Dodaję tylko opis bibliograficzny
dc.rights.licence
Bez licencji otwartego dostępu
dc.rights.uri*
dc.subject.enpl
thin films and multilayers
dc.subject.enpl
phase transformation
dc.subject.enpl
order/disorder transformation
dc.subject.enpl
point defect
dc.subject.enpl
Monte Carlo simulation
dc.subtypepl
Article
dc.titlepl
Semigrand Canonical and Kinetic Monte Carlo simulations of binary B2-ordered nano-films with triple defects
dc.title.journalpl
Intermetallics
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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