Programme

P.50 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

Formation of Two-Dimensional Amourphous hexa Boron nitride by MD simulation

Nguyen Hoang Giang, Vo Van Hoang*, Duong Thi Nhu Tranh, Le Nguyen Tue Minh, Nguyen To Nga

Comp. Phys. Lab, HoChiMinh City Univ. of Technology, Vietnam National University – HoChiMinh City

Boron nitride, a two- dimensional (2D) honeycomb structure material, has been under an intensive investigation by both experiments and computer simulations due to its potential applications in nanotechnology. We have successfully simulated a 2D amorphous hexa-Boron nitride using molecular dynamics simulation. The model contains 6400 atoms (3200 B and 3200 N) and has a fixed length in the z direction which equals to the buckling length of 0.725Å with the elastic reflection behavior boundary. Our simulations suggest that 2D amorphous hexa-boron nitride can be synthesized from the liquid state using Tersoff potential. Here, we find that the glass temperature of model is 5050K. Besides, the radial distribution functions (RDFs), coordination numbers, ring statistics, interatomic distances, and bond-angle distributions are investigated in detail. We also show the 2D visualization of the atomic configurations. Keywords: amorphous boron nitride, molecular dynamics simulation, Acknowledgments This research is funded by Vietnam National University-Ho Chi Minh City (VNU-HCM) under grant number VL2020-20-01.

Presenter: Nguyen Hoang Giang