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Interpretation of x-ray and neutron diffraction patterns for liquid and amorphous yttrium and lanthanum aluminum oxides from computer simulation

Abstract:

Simulation models, based on an ionic description of closed-shell species and which incorporate many-body polarization effects, are derived for both yttrium and lanthanum aluminates using physically transparent mixing and scaling arguments. Three compositions (20% Y2O3/80% Al2O3, 25% Y2O3/75% Al 2O3, and 25% La2O3/75% Al 2O3) are studied in detail. The models are validated by direct comparison with the recently determined x-ray and neutron diffraction patterns. The complementary nature of the ...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.69.054206

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
PHYSICAL REVIEW B
Volume:
69
Issue:
5
Pages:
542061-5420611
Publication date:
2004-02-05
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:223b07a0-465f-41f6-a4e6-ef7ea96737f8
Source identifiers:
60120
Local pid:
pubs:60120
Language:
English

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