Eur. Phys. J. B (2014) 87: 257
https://doi.org/10.1140/epjb/e2014-50176-3

Regular Article

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

¹ Departamento de Física, Facultad de Ciencias Exactas, Universidad Andrés Bello, Santiago, Chile
² Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

^a e-mail: joaquin.peralta@unab.cl

Received: 15 March 2014
Received in final form: 23 August 2014
Published online: 3 November 2014

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.