First-principles molecular dynamics simulations have been carried out for a relatively large system consisting of 240 GeO 2 atoms at 4000 K. We have finally covered the range 3000-4000 K, completing a long simulations process aimed to obtain a high temperature GeO 2 system entirely by ab-initio simulations in the whole range 10-4000 K.
Molecular dynamics of GeO2: Car-Parrinello simulations in the range 10-4000 K
Mancini, Giorgio;Celino, Massimo;Di Cicco, Andrea
2017-01-01
Abstract
First-principles molecular dynamics simulations have been carried out for a relatively large system consisting of 240 GeO 2 atoms at 4000 K. We have finally covered the range 3000-4000 K, completing a long simulations process aimed to obtain a high temperature GeO 2 system entirely by ab-initio simulations in the whole range 10-4000 K.File in questo prodotto:
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Vol. 2017 CRESCO 2016-Contents.pdf
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