A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania

• Autorzy: Witkowska A. , Murawski L. , Bergmański G.
• Języki publikacji: EN

Abstrakty

EN

The contribution is dedicated to the molecular dynamics (MD) study of the structure of reduced germania glass of composition 1Ge 1GeO2. The work is inspired by a recent report on the formation of Ge clusters in hydrogen reduced germanate glasses containing oxides of heavy metals. The MD simulations have been performed in the microcanonical (NVE) ensemble, using a simple two-body Born-Mayer-Huggins interaction potential. A tendency of germanium atoms to agglomeration into clusters, observed in the present calculations, is compared with an analogous tendency of Bi and Pb atoms, observed previously in the xBi (1-x)GeO2 and xPb (1-x)GeO2 systems. The differences in the short and medium-range order in GeO2 system between the 1Ge 1GeO2 and GeO2 glasses are discussed.

Słowa kluczowe

EN

oxide glasses; hydrogen reduction; molecular dynamics; structural modelling

• Wydawca: Politechnika Gdańska
• Czasopismo: TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk
• Rocznik: 2002
• Tom: Vol. 6, No 2
• Strony: 273--281
• Opis fizyczny: Bibliogr. 30 poz., rys., tab.

Twórcy

autor

Witkowska A.

• Faculty of Technical Physics and Applied Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

autor

Murawski L.

• TASK Computer Centre, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

autor

Bergmański G.

• Facolta di Chimica, Universita di Camerino, via Sant' Agostino 1, Camerino (MC), Italia

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