Molecular‐dynamics simulations of silicene nanoribbons under strain

Abstract

Structural properties of silicene nanoribbons (SiNRs) of varying width have been investigated under 5% and 10% uniaxial strain via classical Molecular-Dynamics simulations at 1 and 300 K temperatures by the aid of atomistic many-body potential energy functions (PEFs). It has been found that under strain, SiNRs show such material properties: they are very ductile, with considerable toughness and a very long plastic range before fragmentation.Behavior of silicene nanoribbon under uniaxial strain: 2D structure changes to 1D gradually. The figure shows the mid-steps (steps #3-#5) of an eight-step stain application.

Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study

“…To describe the atomistic phenomenon of fracture and investigate the mechanical properties, molecular dynamics simulations are used extensively for silicene. 28,30,33,36,[54][55][56][57][58][59][60][61] All the simulations are performed in LAMMPS 62 soware package where periodic boundary conditions were incorporated along the in plane directions (x and y) of the sheet. In order to eliminate the effects of free edges, 63 the size of the simulation box was taken as an exact multiple of a unit cell in both directions.…”

Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study

“…24 However, for practical applications of silicene, it is important to know its behavior under extreme conditions of temperature 25 and strain. [26][27][28][29] Here we investigate the effect of vacancy defects on the structural properties and the thermal stability of silicene using reactive molecular dynamics (MD) simulations. Such defects are unavoidable during the fabrication process and strongly affect both the thermal 30 and electronic properties of silicene.…”

Structural Properties of Silicon Nanorods Under Strain: Molecular Dynamics Simulations

“…However, transformation from 2D to 1D will eventually occur at the further steps of strain application, as obtained in silicene study. 55 This leads to the fact that at 300 K calculations, it requires more strain steps to reduce the dimensionality of the material from 3D to 2D, also from 2D to 1D. This could be due to the result of increased plasticity (i.e., capability to resist fragmentation under stress) that silicon nanorod models gain as a result of additional temperature increase.…”