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Pressure-induced structural transition in amorphous GeO2: a molecular dynamics simulation

  • Joaquín PeraltaEmail author
  • Gonzalo Gutiérrez
Regular Article

Abstract

We studied the structural and dynamical properties of amorphous germanium dioxide (GeO2) from low to high pressure by means of the classical molecular dynamics technique. The simulations were done in the micro-canonical ensemble, with systems at densities ranged from 3.16 to 6.79 g/cm3, using a pairwise potential. The network topology of the systems is analyzed at atomic level through partial pair correlations, coordination number and angular distributions. The dynamic properties were characterized by means of the vibrational density of states. According the density increases, a structural transformation from a short-range order, defined by a building block composed by a basic (GeO4) tetrahedron, to a basic (GeO6) octahedron is observed. The vibrational density of states also presents important changes when the density increases, with a low frequency band lessened, and a high density band wider and flatter.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Departamento de Física, Facultad de Ciencias Exactas, Universidad Andrés BelloSantiagoChile
  2. 2.Departamento de Física, Facultad de Ciencias, Universidad de ChileSantiagoChile

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