Program

P.8 -- Poster, NCTP-42

Date: Tuesday, 1 August 2017

Time: 16h00 - 17h30

Molecular dynamics simulations of the melting of germanene

Nguyen Hoang Giang, Vo Van Hoang, Le Nhu Ngoc

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

By using molecular dynamics (MD) simulation, we compute the model containing 10000 Ge atoms interacted via the Stillinger-Weber potential. The model has the fixed length of the z direction which equals to the buckling length of 0.737Å with the elastic reflection behavior boundary. In this work, we show the phase transition picture of germanene buckling 2D membrane from the solid state to the liquid state at the atomic level. Radial distribution functions, coordination numbers, ring statistics, interatomic distances, bond-angle distributions are investigated in details. Besides, the formation of defects destroying the crystal state of germanene membrane is presented clearly. Our result shows that the phase-transition temperature of this material in the buckling 2D model is about 1670 K which is higher than the melting temperature of the bulk model of germanium (with K) due to confinement in the direction of the former. Atomic mechanism of melting of the buckling 2D germanene is discussed in details. Similar mechanism of melting for other buckling 2D analogs such as silicene can be suggested. This research is funded by Vietnam National University - Ho Chi Minh City (VNU-HCM) under grant number B2017-20- 02.

Presenter: Nguyễn Hoàng Giang