Abstract :
[en] We investigate the dynamical properties of liquid GexSe100−x as a function of Ge content by
first-principles molecular dynamic simulations for a certain number of temperatures in the liquid
state. The focus is set on ten compositions (where x ≤ 33%) encompassing the reported flexible to
rigid and rigid to stressed-rigid transitions. We examine diffusion coefficients, diffusion activation
energies, glassy relaxation behavior, and viscosity of these liquids from Van Hove correlation and
intermediate scattering functions. At fixed temperature, all properties/functions exhibit an anomalous
behavior with Ge content in the region 18%-22%, and provide a direct and quantitative link to the
network rigidity.
Scopus citations®
without self-citations
6