A BSTRACT . As part of a process aimed to get data for the widest possible high pressures range, a series of First Principles Molecular Dynamics simulations were carried out for solid state amorphous GeO 2 subjected to hydrostatic pressures. The simulations were carried out by Carr-Parrinello Molecular Dymamics (CPMD) [1, 2] using Goedecker pseudo-pontentials [3]. In this paper we report the preliminary results for the range 0-30 GPa we covered so far.
FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATIONS OF AMORPHOUS GEO2 UNDER PRESSURE IN THE RANGE 0-30GPA
2020-01-01
Abstract
A BSTRACT . As part of a process aimed to get data for the widest possible high pressures range, a series of First Principles Molecular Dynamics simulations were carried out for solid state amorphous GeO 2 subjected to hydrostatic pressures. The simulations were carried out by Carr-Parrinello Molecular Dymamics (CPMD) [1, 2] using Goedecker pseudo-pontentials [3]. In this paper we report the preliminary results for the range 0-30 GPa we covered so far.File in questo prodotto:
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FirstPrinciplesMolecolarDynamicsSimulationsofAmorphousGeO2UnderPressureInTheRange0-30GPa.pdf
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