Regular Article

Structural evolution of free-standing 2D silicon carbide upon heating

¹ Laboratory of Computational Physics, Faculty of Applied Science, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, 268 Ly Thuong Kiet Street, District 10, Ho Chi Minh City Vietnam
² Vietnam National University Ho Chi Minh City, Linh Trung Ward, Thu Duc District, Ho Chi Minh City, Vietnam

^a e-mail: hangbk@hcmut.edu.vn

Received: 21 February 2020
Received in final form: 23 March 2020
Published online: 9 June 2020

Abstract

Two-dimensional Silicon Carbide (2D SiC) model is studied via molecular dynamics simulation to observe the structural evolution upon heating. A model contains 11040 atoms interacting via Vashishta potentials. The model is heated up from 50 K to 4500 K in order to observe the changes in structures during heating process. The melting point of free-standing 2D SiC is defined to be around 4050 K by temperature dependence of the heat capacity. The Lindemann criterion for 2D case is calculated and used to classify the behaviors of the liquid like and solid like atoms. The atomic mechanism of structural evolution upon heating is analyzed based on the occurrence/growth of liquid like atoms the average coordination number the ring statistics as well as the angular distributions.