- 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 ...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1103/PhysRevB.69.054206
-
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- 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
- Copyright date:
- 2004
Journal article
Interpretation of x-ray and neutron diffraction patterns for liquid and amorphous yttrium and lanthanum aluminum oxides from computer simulation
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