Chemical ordering phenomena in nanostructured FePt : Monte Carlo simulations

2015
journal article
article
3
cris.lastimport.scopus2024-04-24T01:21:15Z
dc.abstract.enFree-surface-induced L1_{0} chemical long-range ordering phenomena in a nanolayer, a nanowire and a cubic nanoparticle of FePt were studied by means of Monte Carlo simulations. The system was modeled with nearest-neighbor and next-nearest-neighbor interatomic pair interactions deduced from ab initio calculations. The generated samples, the dimensionality of which was determined by appropriate periodic boundary conditions imposed upon the generated supercells, were initially either perfectly ordered in the c-variant L1_{0} superstructure ((001)-oriented monatomic planes), or completely disordered in the fcc crystalline structure. Vacancy-mediated creation of equilibrium atomic configurations was modelled by relaxing the systems at temperatures below the ‘order-disorder’ transition point using the Glauber algorithm implemented with the vacancy mechanism of atomic migration. The (100)-type-surface-induced heterogeneous nucleation of L1_{0}-order domains was observed and quantified by means of an original parameterization enabling selective determination of volume fractions of particular L1_{0}-variants. Due to the specific competition between the three kinds of (100)-type free surfaces, the initial c-L1_{0} variant long-range order appeared to be the most stable in the cubic nanoparticle. The initially disordered samples were transformed by the creation of a specific L1_{0} domain structure with a mosaic of particular L1_{0}-variant domains at the surfaces and almost homogeneous long-range order in the inner volume. The analysis of correlation effects revealed that chemical ordering was initiated at the free surfaces.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorBrodacka, Sylwia - 107455 pl
dc.contributor.authorKozłowski, Mirosław - 199860 pl
dc.contributor.authorAbdank-Kozubski, Rafał - 102263 pl
dc.contributor.authorGoyhenex, Ch.pl
dc.contributor.authorMurch, G. E.pl
dc.date.accessioned2015-11-13T11:27:12Z
dc.date.available2015-11-13T11:27:12Z
dc.date.issued2015pl
dc.description.number42pl
dc.description.physical28394-28406pl
dc.description.publication0,8pl
dc.description.volume17pl
dc.identifier.doi10.1039/C5CP01054Cpl
dc.identifier.eissn1463-9084pl
dc.identifier.issn1463-9076pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/16763
dc.languageengpl
dc.language.containerengpl
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dc.subtypeArticlepl
dc.titleChemical ordering phenomena in nanostructured FePt : Monte Carlo simulationspl
dc.title.journalPhysical Chemistry Chemical Physicspl
dc.typeJournalArticlepl
dspace.entity.typePublication
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