Polymorphism in glassy silicon: Inherited from liquid-liquid phase transition in supercooled liquid

摘要

Combining molecular dynamics (MD) simulation and Voronoi polyhedral analyses, we discussed the microstructure evolution in liquid and glassy silicon during cooling by focusing on the fraction of various clusters. Liquid-liquid phase transition (LLPT) is detected in supercooled liquid silicon However, freezing the high-density liquid (HDL) to the glassy state is not achieved as the quenching rate goes up to 10¹⁴ K/s. The polyamorphism in glassy silicon is found to be mainly associated with low-density liquid (LDL).