Structure of molten yttrium aluminates: a neutron diffraction study
| Autor: | Viviana Cristiglio, Mark R. Johnson, Martin Wilding, Henry E. Fischer, I. Pozdnyakova, G. N. Greaves, Q. Vu Van, Gabriel J. Cuello, Louis Hennet, Didier Zanghi, David L. Price |
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| Přispěvatelé: | Centre de recherches sur les matériaux à haute température (CRMHT), Centre National de la Recherche Scientifique (CNRS), Institut Laue-Langevin (ILL), ILL, Department of Physics [Aberystwyth], Aberystwyth University, Institute of Mathematics and Physics [Aberystwyth] |
| Rok vydání: | 2017 |
| Předmět: |
Neutron diffraction
chemistry.chemical_element Thermodynamics 02 engineering and technology Yttrium 021001 nanoscience & nanotechnology Condensed Matter Physics Radial distribution function 01 natural sciences 7. Clean energy Aerodynamic levitation Bond length Crystallography chemistry Ab initio quantum chemistry methods 0103 physical sciences Melting point [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] General Materials Science Density functional theory 010306 general physics 0210 nano-technology ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Physics: Condensed Matter Journal of Physics: Condensed Matter, IOP Publishing, 2007, 19 (41), pp.415105. ⟨10.1088/0953-8984/19/41/415105⟩ |
| ISSN: | 1361-648X 0953-8984 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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