Yttria-Alumina Glasses - Md And Td Models

The ab-initio molecular dynamics (MD) calculations of the yttrium-aluminate binary system 23Y2O3.77Al2O3 were performed with the help of the Vienna ab-initio simulation package VASP. The thermodynamic model of glasses of the studied binary system was constructed. Both the YO and AlO coordination numbers calculated from the partial pair radial distribution function obtained for MD simulated melt at the temperature of 2500K were significantly lower than the corresponding coordination numbers obtained from the TD model. The published neutron diffraction and X-ray diffraction studies give the results close to the results of the present ab-initio MD simulation.