Program

P.48 -- Poster, NCTP-42

Date: Wednesday, 2 August 2017

Time: 08h30 - 10h00

Pressure-induced structural transition insupercooledliquid and amorphoussilicenevia 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, School of Education, Can Tho University,Can Tho City (2) Comp. Phys. Lab, Ho Chi Minh City Univ. of Technology, Vietnam National University – Ho Chi Minh City (3) Dept. of Physics, Faculty of Natural Sci., Can Tho Univ., Can Tho - Vietnam

An analysis ofa pressure-induced structural transition in 2D amorphous and supercooled liquid Silicene carried by MD simulations under non-periodic boundary conditions. Uncompressed supercooled liquid and a-silicene models containing 104 atoms are obtained by rapid cooling process from the melts. Then, two models at 1000K (a-silicene) and 2000K (supercooled liquid) have been compressed stepby step up to a high density at 3.0 and 4.0 g/cm-3 (high-pressure condition) at constant temperature in order toobserve the pressure-induced structural changes. Penta and specific mixed penta-squarelattices of silicene are discovered in our calculations. Structural properties of those models have beenanalyzed in detail through the radial distribution functions,interatomic distances, coordination number, ring and bond-angle distributions under high pressure about 100-300GPa. The dependence of pressure onformation behaviors are calculated via pressure-volume and total energy-density relationship.Atomic mechanism of phase transition is clarified by pressure effect on diffusion constant. Acknowledgements This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant 103.02-2016.88.

Presenter: Huynh Anh Huy