Molecular dynamics simulation of structural and dynamic properties of selenium structures with different degrees of amorphization.

We investigated Se structures of different degrees of disorder ranging from a 5% up to a 95% degree of amorphization. Starting from a trigonal crystalline structure we applied different strategies to introduce disorder into the Se configurations by irradiating atoms from their crystalline equilibrium positions. According to the symmetry of the trigonal phase, we introduced three types of disorder, i.e. the first type where only atoms forming layers of complete helical chains are shifted from their original positions (the thickness of these layers is chosen to represent the chosen degree of amorphicity), the second type where only atoms in planes-of respective thicknesses-lying perpendicular to the chains are displaced and the third type where only randomly chosen atoms are shifted from their crystalline equilibrium positions. After a thermal treatment of these disordered starting configurations, we calculated structural and dynamic properties (i.e. pair-correlation function and vibrational spectrum) and compared the results to both the original crystalline data and results obtained from corresponding glass structures.

Ab initio many-body investigation of structure and stability of two-fold rings in silicates.

In this paper we present ab initio many-body calculations on the strain energy of W silica, taken as a model system for edge-sharing tetrahedral SiO(2) systems with respect to corner-sharing ones as in alpha quartz. The mean-field results were obtained using the restricted Hartree-Fock approach, while the many-body effects were taken into account by the second-order Møller-Plesset perturbation theory and the coupled-cluster approach. Correlation contributions are found to play an important role to determine the stability of edge-sharing units. The most sophisticated method used in our calculation, i.e., the coupled-cluster approach with single and double excitations, yields a strain energy of 0.0427 a.u. per Si(2)O(4) unit with respect to alpha quartz, which is even smaller than the value obtained by a previous density functional theory calculation.

First-Order Wetting Transitions under Gravity.

We discuss the effect of a gravitational field on the first-order wetting transition of a liquid layer on a horizontal surface. Gravity limits the thickness of the wetting layer and leads to a smooth first-order transition line Deltaµw(T, g) in the wetting phase diagram of chemical potential difference from bulk coexistence, Deltaµ identical with µ - µc, temperature T, and gravitational acceleration g. Consequences for the interpretation of wetting experiments are pointed out. Copyright 1999 Academic Press.