The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods

James W. E. Drewitt*, Sandro Jahn, Viviana Cristiglio, Aleksei Bytchkov, Marlene Leydier, Severine Brassamin, Henry E. Fischer, Louis Hennet

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

32 Citations (Scopus)

Abstract

The structure of laser heated aerodynamically levitated (CaO)(x)(Al2O3)(1-x) high temperature liquids, with x = 0.33, 0.5, 0.75, was measured by using neutron and high energy x-ray diffraction. The partial structure factors for the liquids at 2500 K were also determined using molecular dynamics computer simulations. The simulation results are in excellent agreement with the diffraction measurements. The results show a predominant tetrahedral Al coordination with approximately 20% of fivefold coordinated Al at x = 0.33 which reduces with increasing CaO concentration. The Ca atoms occupy a broad range of coordination environments but with a predominance of sixfold distorted octahedra. The simulations confirm the presence of 13, 7 and 0.6% OAl3 triclusters connecting AlO4 tetrahedra in the structure of CA2 (x = 0.33), CA (x = 0.5) and C3A (x = 0.75) liquids, respectively.

Original languageEnglish
Article number155101
JournalJournal of Physics Condensed Matter
Volume23
DOIs
Publication statusPublished - 20 Apr 2011

Keywords

  • AL-27 NMR-SPECTROSCOPY
  • HIGH-TEMPERATURE
  • CRYSTAL-STRUCTURE
  • INTERACTION POTENTIALS
  • ALUMINOSILICATE MELTS
  • ATOMIC-STRUCTURE
  • GLASSES
  • CAAL2O4
  • SYSTEM
  • RAMAN

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