M Bauchy
Journal of Non-Crystalline Solids
Publication year: 2013

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 Assingle bondAs 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.