Experimentally constrained atomic order probing of a Si–Al composite glass

Abstract

High resolution X-ray diffraction (XRD), neutron diffraction (ND) and reverse Monte Carlo (RMC) modelling of a rapidly quenched multi-component oxide glass reveals a local atomic order largely made up by interactions between Si, Fe and Mg polyhedra, the stereochemistry of which is in close agreement with literature data. Overall, the glass was found to consist of a small number of basic Si–O, Fe–O and Mg–O clusters. A superposition of the ND dataset promotes an RMC supercell with a higher fraction of uncoordinated oxygens, more pronounced Fe–Al cluster interconnections and a markedly reduced Fe–Si–Mg cluster bridging, as compared to the RMC-generated environment restricted solely by XRD total scattering.

Keywords:

• glass
• containerless methods
• aerodynamic levitation
• high-energy XRD
• short-range order
• reverse Monte Carlo
• Fe–Si–Al–Ca–Mg
• mixed oxides
• slag

Acknowledgements

This research project has been supported by the European Commission under the 7th Framework Programme through the Key Action: Strengthening the European Research Area, Research Infrastructures, Grant Agreement No. 283883-NM13. We gratefully acknowledge the provision of samples and data on the operational variables of the electric arc furnace by LARCO S.A. as well as financial support via Grant No. K083529 from the Hungarian National Basic Research Fund (OTKA). We also extend our thanks to the Japan Society for the Promotion of Science (JSPS) postdoctoral fellowship program and to JASRI/SPring-8 for provision of beamtime under proposal No. 2011A1103 as well as to Dr Koji Ohara for the installation of the levitation equipment, to Dr Shinji Kohara for support at the beamline and to Ms. A. Szuja for her assistance on the determination of the levitated samples’ diameter and mass.