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• W2323250763 abstract "We study numerically the diffusion mechanism in silica liquid via molecular dynamics simulation. For this purpose we examine the evolution of structural units SiO(x) (x=4-6) for different times and at temperatures from 3000 to 4500 K. Simulation shows that the diffusivity of the silicon particle is performed through the transition SiO(x)→SiO(x±1), i.e., the bond-breaking and bond-reformation events. As a SiO(x)→SiO(x±1) transition occurs, one oxygen particle moves out of or into the coordination shell, leading to a collective movement of Si particles. Other types of transitions, for instance, SiO(4)→SiO(6) or SiO(6)→SiO(4), are negligible. We establish an expression for the diffusion coefficient that shows that the diffusivity is not proportional to the rate of SiO(x)→SiO(x±1) because it is strongly localized in the network structure. A high degree of localization of SiO(x)→SiO(x±1) leads to a heterogeneous dynamics. We find that the dynamics slowdown is determined by two terms: The first one concerns the change in the statistic property related to the fraction of non-four-coordinated units (SiO(3), SiO(5), SiO(6), and SiO(7)) and the second term concerns the correlation effect. Furthermore, we show that the correlation coefficient depends on both the fraction of the back-forth SiO(x)→SiO(x±1) transition and the degree of localization of SiO(x)→SiO(x±1). Our finding qualitatively supports the ideal that anomalously slow dynamics near the glass-transition point is caused by a strong localization of SiO(x)→SiO(x±1)." @default.
• W2323250763 created "2016-06-24" @default.
• W2323250763 creator A5062167064 @default.
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• W2323250763 date "2012-10-25" @default.
• W2323250763 modified "2023-10-05" @default.
• W2323250763 title "Correlation effect for dynamics in silica liquid" @default.
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• W2323250763 doi "https://doi.org/10.1103/physreve.86.041508" @default.
• W2323250763 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23214592" @default.
• W2323250763 hasPublicationYear "2012" @default.
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