The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods

作者：Drewitt James W E^*; Jahn Sandro; Cristiglio Viviana; Bytchkov Aleksei; Leydier Marlene; Brassamin Severine; Fischer Henry E; Hennet Louis

来源：Journal of Physics: Condensed Matter , 2011, 23(15): 155101.

DOI：10.1088/0953-8984/23/15/155101

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.

• 出版日期2011-4-20