Liquid-liquid phase transition and anomalous diffusion in simulated liquid GeO2

We perform molecular dynamics (MD) simulation of diffusion in liquid GeO2 at the temperatures ranged from 3000 to 5000K and densities ranged from 3.65 to 7.90g/cm3. Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid and amorphous GeO2, which hav...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2007-03, Vol.390 (1-2), p.17-22
Main Authors: VAN HOANG, Vo, ANH, Nguyen Huynh Tuan, ZUNG, Hoang
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
Liquid-liquid transitions
Physics
Specific phase transitions
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Summary:We perform molecular dynamics (MD) simulation of diffusion in liquid GeO2 at the temperatures ranged from 3000 to 5000K and densities ranged from 3.65 to 7.90g/cm3. Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid and amorphous GeO2, which have weak Coulomb interaction and Morse-type short-range interaction. We found a liquid-liquid phase transition in simulated liquid GeO2 from a tetrahedral to an octahedral network structure upon compression. Moreover, such phase transition accompanied with an anomalous diffusion of particles in liquid GeO2 that the diffusion constant of both Ge and O particles strongly increases with increasing density (e.g. with increasing pressure) and it shows a maximum at the density around 4.95g/cm3. The possible relation between anomalous diffusion of particles and structural phase transition in the system has been discussed.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2006.07.021