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Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids
Can Yildirim1, Jean-Yves Raty2, Matthieu Micoulaut1
1Laboratoire de Physique Théorique de la Matière Condensée, Paris Sorbonne Universités, UPMC, 4, Place Jussieu, 75252 Paris Cedex 05, France.
Abstract:
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.
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