We made a series of molecular dynamic simulations to get a representative, high temperature GeO2 system to eventually be quenched down to room temperature so as to obtain an amorphous system to be studied under pressure for comparison to experimental results. We carefully generated an initial configuration such that all simulations have entirely been carried out by ab-initio methods in the range 10K-3000K.

b-Initio Molecular Dynamics Simulation of High Temperature GeO2

Mancini, Giorgio;Celino, Massimo;Di Cicco, Andrea
2015-01-01

Abstract

We made a series of molecular dynamic simulations to get a representative, high temperature GeO2 system to eventually be quenched down to room temperature so as to obtain an amorphous system to be studied under pressure for comparison to experimental results. We carefully generated an initial configuration such that all simulations have entirely been carried out by ab-initio methods in the range 10K-3000K.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11581/391241
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