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Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon

TitleDynamics and Diffusion Mechanism of Low-Density Liquid Silicon
Publication TypeJournal Article
Year of Publication2015
AuthorsShen, B, Wang, ZY, Dong, F, Guo, YR, Zhang, RJ, Zheng, YX, Wang, SY, Wang, CZ, Ho, KM, Chen, LY
JournalJournal of Physical Chemistry B
Volume119
Pagination14945-14951
Date Published11
Type of ArticleArticle
ISBN Number1520-6106
Accession NumberWOS:000366006300011
Keywordsamorphous-silicon, crystallization, glass-transition, melting, molecular-dynamics, phase-transition, polymorphism, supercooled silicon, temperature, transformation, water
Abstract

sity liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger-Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid-liquid phase transition such as carbon and germanium.

DOI10.1021/acs.jpcb.5b09138
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Structures and Dynamics