Molecular dynamics study of Pb-substituted Cu(100) surface layers
| dc.contributor.author | Evangelakis, G. A. | en |
| dc.contributor.author | Pontikis, V. | en |
| dc.date.accessioned | 2015-11-24T18:40:26Z | |
| dc.date.available | 2015-11-24T18:40:26Z | |
| dc.identifier.issn | 0925-8388 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/17619 | |
| dc.rights | Default Licence | - |
| dc.subject | nanostructured materials | en |
| dc.subject | surfaces and interfaces | en |
| dc.subject | amorphization | en |
| dc.subject | atomic scale structure | en |
| dc.subject | molecular dynamics simulations | en |
| dc.title | Molecular dynamics study of Pb-substituted Cu(100) surface layers | en |
| heal.abstract | Using molecular dynamics (MD) and phenomenological n-body potentials from the literature, we have studied the structure of the uppermost layers of low-index surfaces in copper after partial substitution of copper by lead atoms at randomly selected sites. We found that lead atoms substituting copper strongly perturb the positions of nearest and of next-nearest neighbors thus triggering the setup of a disordered, nanometer-thick amorphous-like surface layer. Equilibrium atomic density profiles, computed along the [1 0 0] crystallographic direction, show that amorphous overlayers are largely metastable whereas the system displays a structured compositional profile of lead segregating at the interfaces. Similarities between our results and experimental findings are briefly discussed. (C) 2008 Elsevier B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | DOI 10.1016/j.jallcom.2008.07.221 | - |
| heal.identifier.secondary | <Go to ISI>://000270619600160 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0925838808019701/1-s2.0-S0925838808019701-main.pdf?_tid=e315f2d19f54bb4308a9ecac41444842&acdnat=1334219485_ab3b4ed6befbbcc1e0666e86ba602607 | - |
| heal.journalName | Journal of Alloys and Compounds | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2009 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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