Structure of molten yttrium aluminates: a neutron diffraction study

CRISTIGLIO, V., HENNET, L., CUELLO, G. J., POZDNYAKOVA, I., JOHNSON, M. R., FISCHER, H. E., ZANGHI, D., VAN, Q. Vu, WILDING, Martin, GREAVES, G. N. and PRICE, D. L. (2007). Structure of molten yttrium aluminates: a neutron diffraction study. Journal of Physics: Condensed Matter, 19 (41), p. 41505.

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We used the aerodynamic levitation technique combined with CO2 laser heating to study the structure of liquid yttrium aluminates above their melting point with neutron diffraction. For various yttria contents, we determined the structure factors and corresponding pair correlation functions describing the short-range order in the liquids. In particular, we derived Al–O and Y–O bond distances and coordination numbers. Experimental data are compared with ab initio molecular dynamics, carried out using the VASP code where the interatomic forces are obtained from density functional theory. In particular, partial pair correlation functions have been calculated and are in relatively good agreement with the experimental observations.

Item Type: Article
Additional Information: International Workshop on Current Challenges in Liquid and Glass Science, Abingdon, ENGLAND, JAN 10-12, 2007
Research Institute, Centre or Group - Does NOT include content added after October 2018: Materials and Engineering Research Institute > Engineering Research
Departments - Does NOT include content added after October 2018: Faculty of Science, Technology and Arts > Department of Engineering and Mathematics
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Page Range: p. 41505
Depositing User: Martin Wilding
Date Deposited: 04 Jul 2018 09:35
Last Modified: 18 Mar 2021 11:45

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