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

G. S E Antipas, L. Temleitner, K. Karalis, S. Kohara, L. Pusztai, A. Xenidis

Research output: Contribution to journalArticle

15 Citations (Scopus)

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 AlO 4 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.

Original languageEnglish
Pages (from-to)151-158
Number of pages8
JournalJournal of Molecular Structure
Volume1019
DOIs
Publication statusPublished - Jul 18 2012

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Oxides
Atoms
Stereochemistry
Structural analysis
Temperature
Aerodynamics
X ray diffraction
Composite materials
Liquids
Monte Carlo simulation

Keywords

  • Aerodynamic levitation
  • Containerless methods
  • Fe-Si-Al-Ca-Mg
  • High-energy XRD
  • Reverse Monte Carlo
  • Short-range order

ASJC Scopus subject areas

  • Spectroscopy
  • Analytical Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Cite this

A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems. / Antipas, G. S E; Temleitner, L.; Karalis, K.; Kohara, S.; Pusztai, L.; Xenidis, A.

In: Journal of Molecular Structure, Vol. 1019, 18.07.2012, p. 151-158.

Research output: Contribution to journalArticle

Antipas, G. S E ; Temleitner, L. ; Karalis, K. ; Kohara, S. ; Pusztai, L. ; Xenidis, A. / A containerless study of short-range order in high-temperature Fe-Si-Al-Ca-Mg-Cr-Cu-Ni oxide systems. In: Journal of Molecular Structure. 2012 ; Vol. 1019. pp. 151-158.
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