Showing papers by "Aneesur Rahman published in 1978"
TL;DR: In this article, computer simulation by the molecular dynamics technique has been used to investigate a modification of the previously introduced "central force model" for liquid water, with periodic boundary conditions and Ewald summation.
Abstract: Computer simulation by the molecular dynamics technique has been used to investigate a modification of the previously introduced ’’central force model’’ for liquid water. The simulation involved 216 molecules, with periodic boundary conditions and Ewald summation, at 29.5°C and 1 g/cm3. In all respects considered (pressure, energy, pair correlation functions, self‐diffusion rate) the revised set of interactions represents water more accurately than the earlier set.
493 citations
TL;DR: In this paper, a molecular-dynamcis study of silver diffusion in superionic conductor AgI is performed, where the potentials are constructed using Pauling's ideas of ionic radii and the diffusion constant for silver and its temperature dependence are in good agreement with experiment.
Abstract: A molecular-dynamcis study of silver diffusion in superionic conductor $\ensuremath{\alpha}$-AgI is performed. Interionic potentials are constructed using Pauling's ideas of ionic radii. The diffusion constant for silver and its temperature dependence are in good agreement with experiment. Good agreement is also obtained for the silver density map with the experiment of Cava, Reidinger, and Wuensch.
270 citations
TL;DR: In this article, the phonon-dispersion curves in a single crystal of PdD/sub 0.63 were augmented by detailed inelastic-neutron-scattering measurements of the optical-phon line shapes at 80 K. The line shapes observed at this temperature show substantial broadening and subsidiary structure.
Abstract: Previous measurements of the phonon-dispersion curves in a single crystal of PdD/sub 0.63/ have been augmented by detailed inelastic-neutron-scattering measurements of the optical-phonon line shapes at 80 K. The line shapes observed at this temperature show substantial broadening and subsidiary structure. The data have been compared to line shapes calculated from a Born-von Karman type model in which the nonstoichiometric structure of the crystal is explicitly taken into account. Although the model results cannot reproduce all details of the observed line shapes, the observed and calculated linewidths agree reasonably well, which demonstrates that the broadening is primarily an effect of nonstoichiometry and not, for example, due to anharmonicity. The Pd-D force constants derived from the nonstoichiometric model agree closely with those obtained from an earlier analysis of the dispersion curves based on a conventional Born-von Karman approach in which the crystal was treated as stoichiometric PdD. The near-neighbor D-D force constants obtained in the present analysis, however, are some 50% larger than those deduced with a stoichiometric model.
19 citations