Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids

[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.

Disciplines :

Physics

Author, co-author :

Yildirim, Can ; Université de Liège > Département de physique > Physique expérimentale des matériaux nanostructurés

Raty, Jean-Yves ; Université de Liège > Département de physique > Physique expérimentale des matériaux nanostructurés

Micoulaut, Matthieu

Language :

English

Title :

Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids

Alternative titles :

[en] Anomalous diffusion and non-monotonic relaxation processes in Ge-Se liquids

Publication date :

13 June 2016

Journal title :

Journal of Chemical Physics

ISSN :

0021-9606

eISSN :

1089-7690

Publisher :

American Institute of Physics, United States - New York

Volume :

144

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique
IDS FunMat Erasmus Mundus

Funding text :

C.Y. acknowledges IDS FunMat for the financial support for his Ph.D. project (Project 2013-05-EM). C.Y. and J.Y.R. gratefully acknowledge the computational resources provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11 and the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under Grant Agreement No. 1117545.

Available on ORBi :

since 27 September 2016

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