Structure and dynamics of liquid AsSe4 from ab initio molecular dynamics simulation

Structural and dynamical properties of AsSe4 liquids have been studied by ab initio molecular dynamics simulations as a function of temperature. Calculated neutron structure factors are in good agreement with experimental data. Results show the existence of a significant amount of AsAs homopolar bonds and of SeI and AsIV units which are not part of the picture of the cross-linking As(Se1 / 2)3 pyramids usually proposed for the glassy state.

► We simulate AsSe4 liquids using ab initio molecular dynamics.
► We examine changes in structure, topology and diffusion with T.
► A significant amount of AsAs homopolar bonds is found.
► 4-Fold coordinated As atoms are found.