Structural and dynamical heterogeneity in molten Si-rich oxides

Wu, S. Q.; Wang, C. Z.; Zhu, Z. Z.; Ho, K. M.
January 2010
Applied Physics Letters;1/25/2010, Vol. 96 Issue 4, p043121
Academic Journal
Ab initio molecular dynamics simulations are performed to study the structural and dynamical properties of molten Si oxides. Segregation of SiOy (y<2) and pure Si network are clearly observed in the Si-rich oxide liquids. The size of Si-aggregate regions increases with increasing Si composition. The dynamical properties of the Si atoms with different local environments are different due to the “oxygen slowing-down” effect. This structural and dynamical heterogeneity is consistent with previous experimental studies, and provides useful insight into the role of the Si oxide shell in the oxide-assisted growth of Si nanowires.


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