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Published on: April 19, 2018
Novel pressure-induced topological phase transitions of supercooled liquid and amorphous silicene
Huynh Anh Huy1, Long Truong Nguyen1, Duong Lam Thuy Nguyen2
1Department of Physics, College of Education, Can Tho University, Can Tho City, Vietnam.
Abstract:
This molecular dynamics (MD) simulation carries a detailed analysis of a pressure-induced structural transition supercooled liquid and amorphous silicene (a-silicene). Low-density models of supercooled liquid and a-silicene containing 10 000 atoms are obtained by rapid cooling processes from the melts. Then, an a-silicene model at T = 1000 K, a supercooled liquid model at T = 1500 K and a liquid silicon model at T = 2000 K have been isothermally compressed step by step up to a high density in order to observe the pressure-induced structural changes. Specifically 'Cairo tiling' pentagonal and square lattices of silicene are discovered in our calculations. Structural properties of those penta-silicene and tetra-silicene models have been carefully analyzed through the radial distribution functions, interatomic distances, bond-angle distributions under high-pressure condition. The dependence of pressure on formation behaviors is calculated via pressure-volume and energy-density relationships. The first order transition from low-density supercooled liquid/amorphous silicene to high-density penta-silicene and continuous transition from low-density liquid to high-density tetra-silicene are discussed. Atomic mechanism and sp3/sp2 hybridization evolution are inspected whereas the role of low-membered ring defects/boundary promises remarkable application and advanced research in future.
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