title: The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods.
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.
authors: Conditions Extrêmes et Matériaux: Haute Température et Irradiation (CEMHTI), Université d'Orléans, 1d Avenue de la Recherche Scientifique, 45071 Orléans Cedex 2, France. james.drewitt@cnrs-orleans.fr
authors: James W E
authors: JW
authors: Drewitt
authors: Sandro
authors: S
authors: Jahn
authors: Viviana
authors: V
authors: Cristiglio
authors: Aleksei
authors: A
authors: Bytchkov
authors: Marlène
authors: M
authors: Leydier
authors: Séverine
authors: S
authors: Brassamin
authors: Henry E
authors: HE
authors: Fischer
authors: Louis
authors: L
authors: Hennet