A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems

Antipas, GSE; Temleitner, L; Karalis, K; Kohara, S; Pusztai, L; Xenidis, A

dc.contributor.author	Antipas, GSE	en
dc.contributor.author	Temleitner, L	en
dc.contributor.author	Karalis, K	en
dc.contributor.author	Kohara, S	en
dc.contributor.author	Pusztai, L	en
dc.contributor.author	Xenidis, A	en
dc.date.accessioned	2014-03-01T02:07:14Z
dc.date.available	2014-03-01T02:07:14Z
dc.date.issued	2012	en
dc.identifier.issn	00222860	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29531
dc.subject	Aerodynamic levitation	en
dc.subject	Containerless methods	en
dc.subject	Fe-Si-Al-Ca-Mg	en
dc.subject	High-energy XRD	en
dc.subject	Reverse Monte Carlo	en
dc.subject	Short-range order	en
dc.subject.other	Aerodynamic levitation	en
dc.subject.other	Containerless method	en
dc.subject.other	Fe-Si-Al-Ca-Mg	en
dc.subject.other	Reverse Monte Carlo	en
dc.subject.other	Short range orders	en
dc.subject.other	XRD	en
dc.subject.other	Aerodynamics	en
dc.subject.other	Atoms	en
dc.subject.other	Calcium	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Silicon	en
dc.subject.other	Stereochemistry	en
dc.subject.other	X ray diffraction	en
dc.subject.other	Aluminum	en
dc.title	A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.molstruc.2012.03.056	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.molstruc.2012.03.056	en
heal.publicationDate	2012	en
heal.abstract	The short-range order of a composite Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide system in the liquid state (1500°C) during aerodynamic levitation was studied by high-energy X-ray diffraction and subsequent Reverse Monte Carlo simulations. Structural analysis of the resulting supercells revealed the presence a sialate network consisting of SiO4 tetrahedra chains terminated by AlO4 units. Network modifying Fe and Mg atoms within the sialate cavities provided the necessary charge neutrality. Ca atoms were largely uncoordinated, while Cr, although not assuming a network forming role, maintained a 4-fold coordination, effectively reducing the amount of bridging O atoms in the melt. Due to their low concentration, the Cu and Ni species were not included in the analysis. The stereochemistry of the most probable atomic cluster, characteristic of short-range coordination, was derived. © 2012 Elsevier B.V. All rights reserved.	en
heal.journalName	Journal of Molecular Structure	en
dc.identifier.doi	10.1016/j.molstruc.2012.03.056	en
dc.identifier.volume	1019	en
dc.identifier.spage	151	en
dc.identifier.epage	158	en