Programme

P.37 -- Poster, NCTP-43

Date: Wednesday, 1 August 2018

Time: 08:30 - 10:00

Molecular dynamics (MD) simulation of the phase-transitions in Tetra-Silicene

Nguyen Truong Quoc Thai (1), Nguyen Hoang Giang (2), Vo Van Hoang (2)

(1) Department of Physics, College of Natural Sciences, Can Tho University, Xuan Khanh Ward, Ninh Kieu District, Can Tho City, Vietnam (2)Comp. Phys. Lab, HoChiMinh City Univ. of Technology, Vietnam National University – HoChiMinh City University – HoChiMinh City

Tetra-silicene is an allotrope of hexa-silicene and has recently been studied. It promises many applications in the microelectronics industry. However, studies on phase-transition processes of this material are not available. Thus, by using molecular dynamics (MD) simulation, we study the phase-transition processes of 2D tetra-silicene from the liquid state to the solid one and vice versa. The model contains 10000 atoms and has a fixed length in the z direction which equals to the buckling length of 1.49Å with the elastic reflection behavior boundary. Stillinger-Weber interaction potential is used. We find that the crystallization temperature of tetra-silicene is 1880K which is higher than that of hexa-silicene (1775K). Besides, Radial distribution functions, coordination numbers, ring statistics, interatomic distances, bond-angle distributions are investigated in details. Acknowledgments This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2017.01

Presenter: Nguyễn Hoàng Giang