Program

P.21 -- Poster, NCTP-42

Date: Tuesday, 1 August 2017

Time: 16h00 - 17h30

Pressure-induced structural transition in supercooled liquid and amorphous silicene via molecular dynamics simulation

Huynh Anh Huy(1), Nguyen Truong Long(1), Vo Van Hoang (2), Truong Quoc Tuan (3), Nguyen Lam Thuy Duong (3)

(1) Dept. of Physics Education, School of Education, Can Tho University, Can Tho City (2) Comp. Phys. Lab, HoChiMinh City Univ. of Technology, Vietnam National University – HoChiMinh City (3) Dept. of Physics, Faculty of Natural Sci., Can Tho Univ., Can Tho - Vietnam

An analysis of a pressure-induced structural transition in 2D amorphous and supercooled liquid Silicene is carried by MD simulations under non-periodic boundary conditions. Uncompressed supercooled liquid and a-silicene models containing 10000 atoms are obtained by rapid cooling process from the melts. Then, two models at 1000K (a-silicene) and 2000K (supercooled liquid) have been compressed step by step up to a high density at 3.0 and 4.0 g/cm^-3 (high-pressure condition) at constant temperature in order to observe the pressure-induced structural changes. Penta and specific mixed penta-square lattices of silicene are discovered in our calculations. Structural properties of those models have been analyzed in detail through the radial distribution functions, interatomic distances, coordination number, ring and bond-angle distributions under high pressure about 100-300 GPa. The dependence of pressure on formation behaviors are calculated via pressure-volume and total energy-density relationship. Atomic mechanism of phase transition is clarified by pressure effect on diffusion constant.

Presenter: Nguyen Truong Long