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Interatomic potential for germanium dioxide empirically fitted to an ab initio energy surface

1998; American Physical Society; Volume: 58; Issue: 22 Linguagem: Inglês

10.1103/physrevb.58.14791

1095-3795

Robert D. Oeffner, Stephen R. Elliott,

Advanced Chemical Physics Studies

We have developed a two-body potential for ${\mathrm{GeO}}_{2}$ which we employ for modeling the $\ensuremath{\alpha}$-quartz and the rutilelike phases of ${\mathrm{GeO}}_{2}$. In simulations both at ambient and at elevated pressure, the bond angles and bond lengths agree well with experimental values. The vibrational spectra have been analyzed both from the harmonic approximation and from velocity autocorrelation functions. The limits of the harmonic approximation are demonstrated with a method called selective molecular-dynamics simulation. The $\ensuremath{\alpha}$- to $\ensuremath{\beta}$-quartz phase transition is successfully modeled.