Programme

P.33 -- Poster, VCTP-45

Date: Tuesday, 13 October 2020

Time: 08:30 - 10:00

Melting point of silicene nanoribbons affected by pressure

Ngo Hai Yen (1), Truong Quoc Tuan (1) , Ong Kim Le (1), Huynh Anh Huy (2), Vo Van Hoang (3)

(1) Department of Physics, Faculty of Natural Science, Can Tho University, Vietnam (2) Department of Physics, School of Education, Can Tho University, Vietnam (3) Comp. Phys. Lab, Ho Chi Minh City University of Technology, Vietnam National University – Ho Chi Minh City

We present molecular dynamics (MD) simulations of melting of silicene nanoribbons (SiNNRBs) from the crystal state under non-periodic boundary conditions. We prepared a model containing 10000 atoms Si, arranged a honeycomb structure with the low-buckling z=0,44A and interatomic distance d=2,28A. We heat a model to 3500K, much higher melting point of silicene sheet. Temperature increased from 50K to 3500K with melting rate 2.10^11 K/s. The pressure is increased during the melting. Structure and thermodynamics properties upon melting are studied and presented, such as temperature dependence of total energy per atoms, radial distribution functions g(r), coordination number, bond and angle distribution, interatomic distance between Si-Si. We also present 2D visualization of atomic configurations at certain temperature. Melting of SiNNRBs from the crystal state has been effected by pressure, we find superheating limit and melting point from the dependence temperature on pressure curve. Acknowledgements: This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant 103.02-2019.377.

Presenter: Huỳnh Anh Huy

Presentation file: