Programme

O.8 -- Oral, VCTP-48

Date: Tuesday, 1 August 2023

Time: 11:35 - 12:00

Molecular dynamics study of silicene nanoribbons under the effect of pressure

Huynh Anh Huy (1), Truong Quoc Tuan (2), Ong Kim Le (3,4), Nguyen Truong Long (1)

(1) Department of Physics, School of Education, Can Tho University, Can Tho, Viet Nam (2) Department of Physics, Faculty of Natural Science., Can Tho University, Can Tho, Viet Nam (3) Institute of Fundamental and Applied Sciences, Duy Tan University, Ho Chi Minh, Viet Nam (4) Faculty of Natural Sciences, Duy Tan University, Da Nang, Viet Nam.

We present molecular dynamics (MD) simulations of the formation of penta- and tetra-silicene nanoribbons from the liquid state under the influence of pressure. The initial models consisted of 6049 Si atoms arranged in a penta structure, with a buckling (∆h) of 1.49 Å and interatomic distances of dmin = 2.23 Å and dmax = 2.36 Å. Initially, we relaxed the initial model at 50 K to achieve an equilibrium state. Subsequently, we heated the model to 3000 K to obtain a liquid state. Following this, we cooled the models down to 2000 K and applied pressure by gradually compressing the model along the x-direction, resulting in a density increase (∆ρ) of 1.5 g.cm-3. Finally, we cooled the model to 300 K for result analysis. The same process was also applied to the model when studying compression at 1500 K and 1000 K. Throughout the simulations, we maintained a constant melting and cooling rate (γ) of 2 × 1011 K.s-1. Various thermodynamic properties such as total energy, pressure, enthalpy change during compression, as well as structural information including the radial distribution function, number of coordinates, angle, mean squared displacement, and diffraction patterns of atomic configuration were analyzed in detail. Acknowledgements This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant 103.02-2019.377.

Presenter: Huynh Anh Huy