Polyamorphism and Two State Model in Liquid GeO\(_{2}\) under Compression: Insight from Visualization of Molecular Dynamics Data

Nguyen Van Hong, Mai Thi Lan, Nguyen Thu Nhan

Abstract


The polyamorphism and two-state model based on the coordination number distribution in liquid GeO\(_{2}\) at 3200~K and in a wide pressure range are investigated by molecular dynamics simulation. Results show that the structure of liquid GeO\(_{2}\) mainly consists of GeO\(_{x}\) coordination units \((x=4,5,6)\) and OGe\(_{y}\) linkages \((y=2, 3)\). The distribution of OGe\(_{y}\) linkages in network structure is not uniform but tends to form clusters of OGe\(_{y}\). The cluster of OGe\(_{2}\) will form low-density phase region, conversely the cluster of OGe\(_{3}\) will form high-density phase region. In other word, under compression, in the liquid GeO\(_{2}\) coexist two states: low-density and high-density. The size of phase regions significantly depends on compression.

Keywords


MD simulation, GeO

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DOI: https://doi.org/10.15625/0868-3166/24/3S1/5235 Display counter: Abstract : 102 views. PDF : 38 views.

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