Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids.
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.
Laboratoire de Physique Théorique de la Matière Condensée, Paris Sorbonne Universités, UPMC, 4, Place Jussieu, 75252 Paris Cedex 05, France.
Can
C
Yildirim
Physique des Solides, Interfaces et Nanostructures et SESAME, B5 Université de Liège, B4000 Sart-Tilman, Belgium.
Jean-Yves
JY
Raty
Laboratoire de Physique Théorique de la Matière Condensée, Paris Sorbonne Universités, UPMC, 4, Place Jussieu, 75252 Paris Cedex 05, France.
Matthieu
M
Micoulaut