The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods.
J Phys Condens Matter
; 23(15): 155101, 2011 Apr 20.
Article
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| MEDLINE
| ID: mdl-21436502
ABSTRACT
The structure of laser heated aerodynamically levitated (CaO)(x)(Al2O3)(1-x) high temperature liquids, with x = 0.33, 0.5, 0.75, was measured by using neutron and high energy x-ray diffraction. The partial structure factors for the liquids at 2500 K were also determined using molecular dynamics computer simulations. The simulation results are in excellent agreement with the diffraction measurements. The results show a predominant tetrahedral Al coordination with approximately 20% of fivefold coordinated Al at x = 0.33 which reduces with increasing CaO concentration. The Ca atoms occupy a broad range of coordination environments but with a predominance of sixfold distorted octahedra. The simulations confirm the presence of 13, 7 and 0.6% OAl3 triclusters connecting AlO4 tetrahedra in the structure of CA2 (x = 0.33), CA (x = 0.5) and C3A (x = 0.75) liquids, respectively.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Phys Condens Matter
Asunto de la revista:
BIOFISICA
Año:
2011
Tipo del documento:
Article
País de afiliación:
Francia