Local structure of liquid CaAl2O4 from ab initio molecular dynamics simulations

The combination of experimental and simulation techniques becomes essential for refining structural models that are consistent with all the available experimental data. In this work we investigated the structure of liquid CaAl2O4 above its melting point by ab initio molecular dynamics (AIMD), carried out using the VASP code where the interatomic forces are obtained from density functional theory. Neutron diffraction and simulation results are compared. By using the AIMD model we determined structural parameters such as coordination numbers, interatomic distances and bond angle distributions.