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

Joaquín Peralta, Gonzalo Gutiérrez

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

We studied the structural and dynamical properties of amorphous germanium dioxide(GeO2) from lowto high pressure by means of the classical molecular dynamics technique. The simulationswere done in the micro-canonical ensemble, with systems at densities ranged from 3.16 to6.79 g/cm3, using apairwise potential. The network topology of the systems is analyzed at atomic levelthrough partial pair correlations, coordination number and angular distributions. Thedynamic 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) octahedronis observed. The vibrational density of states also presents important changes when thedensity increases, with a low frequency band lessened, and a high density band wider andflatter.

Idioma originalEnglish
PublicaciónEuropean Physical Journal B
Volumen87
N.º11
DOI
EstadoPublished - 1 nov 2014

Huella dactilar

Angular distribution
Germanium
Frequency bands
Molecular dynamics
Topology
molecular dynamics
Computer simulation
simulation
dioxides
coordination number
tetrahedrons
germanium
angular distribution
topology
germanium oxide
low frequencies

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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Pressure-induced structural transition in amorphous GeO2 : a molecular dynamics simulation. / Peralta, Joaquín; Gutiérrez, Gonzalo.

En: European Physical Journal B, Vol. 87, N.º 11, 01.11.2014.

Resultado de la investigación: Article

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AU - Gutiérrez, Gonzalo

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