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

TML Nguyen and VV Hoang and HTT Nguyen, EUROPEAN PHYSICAL JOURNAL D, 74, 108 (2020).

DOI: 10.1140/epjd/e2020-10101-1

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.

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