The evolution of intermediate-range order in molten network-forming materials

J Chem Phys. 2008 Jun 7;128(21):214507. doi: 10.1063/1.2931936.


The atomistic origin of the intermediate-range order (IRO) is investigated for an archetypal network-forming liquid. A pairwise additive potential model is chosen which is augmented with a description of the (many-body) anion polarization. The anion polarizability and system temperature are both systematically varied in order to control the network topology. The change in the IRO is monitored via the construction of Bhatia-Thornton structure factors which highlight the effect of chemical composition and network topology. The atomistic origin of the first-sharp diffraction peak in the concentration-concentration function, S(CC)(k), is discussed in terms of the connectivity of the polyhedral network. The atomistic origin of the IRO is discussed by reference to previous analyses.