Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1?xAs alloys

We introduce a simple semiempirical anharmonic Kirkwood–Keating potential to model AxB1?xC-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants,...

The dynamics in polyethyleneoxide–alkali iodide complexes investigated by neutron spin-echo spectroscopy and molecular dynamics simulations

We determined the self part of the intermediate scattering function in liquid polyethyleneoxide (PEO) and PEO–alkali iodide complexes by means of neutron spin-echo spectroscopy and molecular dynamics (MD) computer simulations. We present the first accurate quantitative results on the segmental dynamics in the time range up to 1 ns and the wave...

Elementary mechanisms governing the dynamics of silica

A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in a model silica glass, using the activation–relaxation technique; these atomistic mechanisms are analyzed and...