Programme

P.45 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

Size, type boundary and pressure effect on silicene nanoribbons by molecular dynamics simulation

Nguyen Thi Bich Doanh (1), Nguyen Thi Ngoc Tuyen (1), Truong Quoc Tuan (1), Ngo Hai Yen (1), Ong Kim Le (2), Huynh Anh Huy (3)

(1) Can Tho University, (2) COLLEGE NATURAL SCIENCES

Structures and properties of thermodynamics in silicene nanoribbons (SiNNRBs) are carried by molecular dynamics simulation (MDs) under non-periodic boundary conditions. We used a crystal SiNNRBs models with armchair boundary containing 3000, 6000 and 10000 atoms, and zigzag boundary containing 3096, 6052 and 9976 atoms is arranged a honeycomb structure with the low-buckling of and a bond length Si-Si equal . All models are heated to a temperature much higher melting point with melting rate , then cooled to room temperature with cooling rate , we also compress model contain 10000 atoms at three temperature 2000 K, 1500 K and 1000 K to investigate Evolution of structure and thermodynamics properties upon melting, cooling and compress is studied and discussed, such as radial distribution functions, temperature dependence of total energy per atoms, coordination number, bond and angle distribution, interatomic distance between Si-Si. 2D visualization of atomic configurations are also presented. Melting and cooling of SiNNRBs from the crystal state has been effected by size of model and boundary condition, pressure also effect on phase change of silicene to penta or tetra silicene.

Presenter: Nguyễn Thị Bích Doanh