Elastic properties and large deformation of two-dimensional silicene nanosheets using molecular dynamics

Ansari, R.; Rouhi, S.; Ajori, S.

doi:10.1016/j.spmi.2013.10.039

Cited by 39 publications

(17 citation statements)

References 38 publications

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“…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.…”

Section: Methodsmentioning

confidence: 99%

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

et al. 2018

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Section: Methodsmentioning

confidence: 99%

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

et al. 2018

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“…The elastic anisotropy of crystals is an important parameter for engineering science since it correlates the possibility of microcracks appearance in materials [41] [42]. The values of A1, A2 and A3 are equal to one for an isotropic crystal, while any value smaller or greater than one provides information on the degree of shear anisotropy possessed by the crystal [46].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn

John¹,

Merlin²

2016

CSTA

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In this article, we investigate the predictions of the first principles on structural stability, electronic and mechanical properties of 2D nanostructures: graphene, silicene, germanene and stenane. The electronic band structure and density of states in all these 2D materials are found to be generic in nature. A small band gap is generated in all the reported materials other than graphene. The linearity at the Dirac cone changes to quadratic, from graphene to stenane and a perfect semimetalicity is exhibited only by graphene. All other 2D structures tend to become semiconductors with an infinitesimal band gap. Bonding characteristics are revealed by density of states histogram, charge density contour, and Mulliken population analysis. Among all 2D materials graphene exhibits exotic mechanical properties. Analysis by born stability criteria and the calculation of formation enthalpies envisages the structural stability of all the structures in the 2D form. The calculated second order elastic stiffness tensor is used to determine the moduli of elasticity in turn to explore the mechanical properties of all these structures for the prolific use in engineering science. Graphene is found to be the strongest material but brittle in nature. Germanene and stenane exhibit ductile nature and hence could be easily incorporated with the existing technology in the semiconductor industry on substrates.

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“…Such defects affect significantly the magnetic and electronic [17][18][19][20] as well as thermal properties of silicene [21,22]. In mechanical aspects, most of previous density-functional theory (DFT) calculations [23][24][25][26][27] and molecular dynamics (MD) simulations [27][28][29][30] have focused on the mechanical issues of pristine silicene under uniaxial tension. Effects of Stone-Wales defects and missing atoms on the mechanical performance of monolayer silicene have remained still unexplored.…”

Section: Introductionmentioning

confidence: 99%

The role of defects in the tensile properties of silicene

Nguyen

2014

Appl. Phys. A

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Effects of vacancies and Stone-Wales defects on the mechanical properties of silicene are investigated through molecular dynamic finite element method with Tersoff potential. Young's modulus, Poisson's ratio and uniaxial tensile stress-strain curves are considered in the armchair and zigzag directions. It is found that pristine and lowly defective silicene sheets exhibit almost the same elastic nature up to fracture points. However, a single defect weakens significantly the silicene sheet, resulting in a considerable reduction in the fracture strength. One 2-atom vacancy in the sheet's center reduces 18-20 % in fracture stress and 33-35 % in fracture strain. The weakening effects of Stone-Wales defects vary with the tensile direction and the orientation of these defects.

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Elastic properties and large deformation of two-dimensional silicene nanosheets using molecular dynamics

Cited by 39 publications

References 38 publications

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

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

Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn

The role of defects in the tensile properties of silicene

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