Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations

Lekka, C. E.; Bokas, G. B.; Almyras, G. A.; Papageorgiou, D. G.; Evangelakis, G. A.

Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations

dc.contributor.author	Lekka, C. E.	en
dc.contributor.author	Bokas, G. B.	en
dc.contributor.author	Almyras, G. A.	en
dc.contributor.author	Papageorgiou, D. G.	en
dc.contributor.author	Evangelakis, G. A.	en
dc.date.accessioned	2015-11-24T17:32:35Z
dc.date.available	2015-11-24T17:32:35Z
dc.identifier.issn	0925-8388	-
dc.identifier.uri	https://olympias.lib.uoi.gr/jspui/handle/123456789/13751
dc.rights	Default Licence	-
dc.subject	amorphous materials	en
dc.subject	metallic glasses	en
dc.subject	computer simulations	en
dc.subject	atomic scale structure	en
dc.subject	clusters	en
dc.subject	bulk metallic glasses	en
dc.subject	nanoparticle dispersions	en
dc.subject	pseudopotentials	en
dc.subject	deformation	en
dc.subject	shear	en
dc.subject	flow	en
dc.subject	al	en
dc.title	Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations	en
heal.abstract	We present results on the microstructure of Cu-Zr metallic glasses (MGs) at equilibrium and under tensile deformation by means of large scale molecular dynamics (MD) simulations and density functional theory (DFT) calculations. We found that the MGs are composed by interpenetrating icosahedral-like (ICO) clusters forming superclusters (SCs). The deformation accommodation is associated with the destruction and recreation of these ICO clusters and SCs. DFT calculations on the Cu13Zr10 SCs with Cu-Cu core atoms revealed the presence of a free of bonds (FoB) plane that could be viewed as analog of a slip plane of the crystalline materials. The microalloying (MA) effect in a similar SC (one of the core atoms substituted by Al) yielded that Al is associated with the formation of a FoB plane. These results provide possible explanations of the experimental findings referring to the short range order, the MA effect and could potentially be used for the design of new MGs. (c) 2011 Elsevier B.V. All rights reserved.	en
heal.access	campus	-
heal.fullTextAvailability	TRUE	-
heal.identifier.primary	DOI 10.1016/j.jallcom.2011.11.038	-
heal.identifier.secondary	<Go to ISI>://000310837500015	-
heal.journalName	Journal of Alloys and Compounds	en
heal.journalType	peer reviewed	-
heal.language	en	-
heal.publicationDate	2012	-
heal.publisher	Elsevier	en
heal.recordProvider	Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικών	el
heal.type	journalArticle	-
heal.type.el	Άρθρο Περιοδικού	el
heal.type.en	Journal article	en

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