No abstract

The static structure of molten AgBr and AgCl have been calculated using the hypernetted chain theory of liquids ~HNC! and molecular dynamics simulations ~MD! with effective potentials based on the functional form originally proposed by Vashishta and Rahman @Phys. Rev. Lett. 40, 1337 ~1978!# to study a-AgI. The HNC and MD are in good agreement among themselves as well as in good qualitative agreement with experiment. MD simulations have been also used to calculate the time correlation functions and ionic transport properties of these melts. The results for the velocity autocorrelation functions suggest, in both cases, a mechanism for diffusion akin to that we suggested for molten AgI and CuX (X5Cl, Br, I) @J. Phys. Condens. Matter 2, 6643 ~1990!# even though the cations velocity autocorrelation function is no longer purely diffusive. The results for the diffusion coefficients resemble the type of behavior found in superionic melts, as if the transition to a superionic state is finally realized in AgCl and AgBr on melting. The results for the specific ionic conductivities are in good agreement with experiment if it is assumed that the ions, in their transport, carry with them their full complement of electrons.Postprint (published version

The authors have studied the static structure and some thermodynamic properties of liquid lithium by using the variational modified hypernetted chain (VMHNC) approximation as the liquid state theory and several effective interatomic pair potentials, derived from different pseudopotentials already proposed in the literature. They also propose a new interatomic pair potential derived from the neutral pseudoatom method (NPA).

The structural properties of static, jammed packings of monodisperse spheres in the vicinity of the jamming transition are investigated using large-scale computer simulations. At small wavenumber k, we argue that the anomalous behavior in the static structure factor, S(k) ∼ k, is consequential of an excess of low-frequency, collective excitations seen in the vibrational spectrum. This anomalous feature becomes more pronounced closest to the jamming transition, such that S(0) → 0 at the transition point. We introduce an appropriate dispersion relation that accounts for these phenomena that leads us to relate these structural features to characteristic length scales associated with the low-frequency vibrational modes of these systems. When the particles are frictional, this anomalous behavior is suppressed providing yet more evidence that jamming transitions of frictional spheres lie at lower packing fractions that that for frictionless spheres. These results suggest that the mechanical properties of jammed and glassy media may therefore be inferred from measurements of both the static and dynamical structure factors.