Ab-initio molecular dynamics simulations of the structure of liquid aluminates

The interpretation of the experimental data of the atomic structure of complex materials is often difficult. Because of the absence of long range order, the experiments can give only a partial and incomplete description of the atomic structure of the molten liquids (interatomic distances and a number of neighbors). Thus, the coupling of experimental and simulation techniques become essential for defining structural models consistent with all the available experimental data. We have investigated the structure of liquid Y3Al5O12 (YAG) above its melting point (Tmp = 2220 K) by ab-initio molecular dynamics (AIMD), carried out using the VASP code where the interatomic forces are obtained from density functional theory. In this paper, neutron diffraction and simulation results will be compared. By using the AIMD model we determined structural parameters like coordination numbers, interatomic distances and angle distributions.