The study of diffusion mechanism in network-forming liquid: Silica liquid | Zendy

P.K. Hung | Zendy; L.T. Vinh | Zendy; To Ba Van | Zendy; Nguyen Thi Thu Ha | Zendy

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The study of diffusion mechanism in network-forming liquid: Silica liquid

Author(s) -

P.K. Hung,

L.T. Vinh,

To Ba Van,

Nguyen Thi Thu Ha

Publication year - 2016

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4972122

Subject(s) - subnet , molecular dynamics , diffusion , cluster (spacecraft) , chemical physics , materials science , molecule , atom (system on chip) , node (physics) , crystallography , topology (electrical circuits) , molecular physics , chemistry , physics , computer science , computational chemistry , thermodynamics , parallel computing , computer network , organic chemistry , quantum mechanics , programming language , mathematics , combinatorics

Molecular dynamics simulation is employed to investigate the diffusion mechanism in silica melt, a typical network-forming liquid. From the analysis of SiOx→SiOx±1 and OSiy→OSiy±1 reactions we reveal two moving modes: fast hopping and slow collective moving. Accordingly the atoms diffuse in the melt by simple hopping or through displacing of super-molecule (SM). A cluster analysis is performed for several of atom sets. It is shown that the melt exhibits non-uniform spatial distribution of reaction which causes the dynamics heterogeneity (DH). Further, the network structure of the melt consists of main subnet and large defective subnets. These subnets differ strongly in local environment, chemical composition and atomic density. This result evidences two distinct phases, the structure heterogeneity in silica melt and supports the polymorphism of network-forming liquid. We also find out that the node transformation spreads non-uniformly through the network structure. It takes place mainly in large defective subnet. The strong localization of node transformation is responsible for dynamical slowdown

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